Np mrd loader

Showing NP-Card for Benzaldehyde (NP0001105)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2007-04-24 13:52:54 UTC
Updated at2021-10-07 20:41:13 UTC
NP-MRD IDNP0001105
Secondary Accession NumbersNone
Natural Product Identification
Common NameBenzaldehyde
DescriptionBenzaldehyde is occasionally found as a volatile component of urine. Benzaldehyde is an aromatic aldehyde used in cosmetics as a denaturant, a flavoring agent, and as a fragrance. Currently used in only seven cosmetic products, its highest reported concentration of use was 0.5% In perfumes. Benzaldehyde is a generally regarded as safe (GRAS) food additive in the United States and is accepted as a flavoring substance in the European Union. Because Benzaldehyde rapidly metabolizes to Benzoic Acid in the skin, the available dermal irritation and sensitization data demonstrating no adverse reactions to Benzoic Acid were considered supportive of the safety of Benzaldehyde. Benzaldehyde is absorbed through skin and by the lungs, distributes to all well-perfused organs, but does not accumulate in any specific tissue type. After being metabolized to benzoic acid, conjugates are formed with glycine or glucuronic acid, and excreted in the urine. Several studies have suggested that Benzaldehyde can have carcinostatic or antitumor properties. Overall, at the concentrations used in cosmetics, Benzaldehyde was not considered a carcinogenic risk to humans. Although there are limited irritation and sensitization data available for Benzaldehyde, the available dermal irritation and sensitization data and ultraviolet (UV) absorption and phototoxicity data demonstrating no adverse reactions to Benzoic Acid support the safety of Benzaldehyde as currently used in cosmetic products. (PMID:16835129 , Int J Toxicol. 2006;25 Suppl 1:11-27.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001105 (Benzaldehyde)


  Mrv1652309272007442D          

  8  8  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
Download

3D MOL for NP0001105 (Benzaldehyde)

HMDB0006115
     RDKit          3D
Benzaldehyde
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.9385    1.1037   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.0556    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.0088    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    1.1857   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.1292   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -0.0380   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -1.2080    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.1803    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.8763    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.0760   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    2.0633   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.0496   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -2.1510    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -2.1016    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
M  END
Download

3D SDF for NP0001105 (Benzaldehyde)


  Mrv1652309272007442D          

  8  8  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0001105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

> <INCHI_KEY>
HUMNYLRZRPPJDN-UHFFFAOYSA-N

> <FORMULA>
C7H6O

> <MOLECULAR_WEIGHT>
106.1219

> <EXACT_MASS>
106.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.01681252528575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzaldehyde

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.6857481606666664

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.111326959702501

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.641999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0001105 (Benzaldehyde)

HMDB0006115
     RDKit          3D
Benzaldehyde
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.9385    1.1037   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.0556    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.0088    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    1.1857   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.1292   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -0.0380   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -1.2080    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.1803    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.8763    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.0760   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    2.0633   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.0496   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -2.1510    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -2.1016    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
M  END
Download

PDB for NP0001105 (Benzaldehyde)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.084   2.832   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for NP0001105 (Benzaldehyde)

COMPND    HMDB0006115
HETATM    1  O1  UNL     1       2.938   1.104  -0.225  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.315   0.056   0.008  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.844  -0.009   0.010  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.172   1.186  -0.269  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.204   1.129  -0.269  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.889  -0.038  -0.008  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.216  -1.208   0.265  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.164  -1.180   0.271  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.819  -0.876   0.225  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.735   2.076  -0.467  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.728   2.063  -0.486  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.959  -0.050  -0.015  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.718  -2.151   0.475  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.726  -2.102   0.486  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   10
CONECT    5    6    6   11
CONECT    6    7   12
CONECT    7    8    8   13
CONECT    8   14
END
Download

SMILES for NP0001105 (Benzaldehyde)

O=CC1=CC=CC=C1
Download

INCHI for NP0001105 (Benzaldehyde)

InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Download
View in JSmol
Synonyms
ValueSource
Artificial almond oilChEBI
BenzanoaldehydeChEBI
Benzene carbaldehydeChEBI
Benzene carboxaldehydeChEBI
BenzenecarbonalChEBI
BenzenecarboxaldehydeChEBI
BenzenemethylalChEBI
Benzoic acid aldehydeChEBI
Benzoic aldehydeChEBI
BenzylaldehydeChEBI
Ethereal oil OF bitter almondsChEBI
PhenylformaldehydeChEBI
PhenylmethanalChEBI
Synthetic oil OF bitter almondChEBI
Benzoate aldehydeGenerator
Almond artificial essential oilHMDB
Artificial bitter almond oilHMDB
Artificial essential oil OF almondHMDB
BenzadehydeHMDB
Benzaldehyde FFCHMDB
Benzene methylalHMDB
BenzoateHMDB
Benzoic acidHMDB
Benzoyl hydrideHMDB
BenzyaldehydeHMDB
BEZHMDB
Caswell no. 076HMDB
FEMA no. 2127HMDB
Oil OF bitter almondHMDB
Phenylmethanal benzenecarboxaldehydeHMDB
Benzaldehyde, formyl-(14)C-labeledHMDB
Chemical FormulaC7H6O
Average Mass106.1219 Da
Monoisotopic Mass106.04186 Da
IUPAC Namebenzaldehyde
Traditional Namebenzaldehyde
CAS Registry Number100-52-7
SMILES
O=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChI KeyHUMNYLRZRPPJDN-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, simulated)v.dorna83@yahoo.comNot AvailableNot Available2021-08-09View Spectrum
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Achillea abrotanoidesLOTUS Database
Actinidia chinensisFooDB
Aesculus hippocastanumLOTUS Database
Agaricus bisporusFooDB
Agastache foeniculumLOTUS Database
AgaveFooDB
Allium ampeloprasumFooDB
Allium ascalonicumFooDB
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium cepa L.FooDB
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativumFooDB
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Aloysia triphyllaFooDB
Alpinia latilabrisLOTUS Database
AmaranthusFooDB
Amauris echeriaLOTUS Database
Amelanchier alnifoliaFooDB
Anacardium occidentaleFooDB
Ananas comosusFooDB
Anas platyrhynchosFooDB
AnatidaeFooDB
Anethum foeniculumPlant
Anethum graveolensFooDB
Angelica keiskeiFooDB
Annona cherimolaFooDB
Annona muricataFooDB
Annona reticulataFooDB
Annona squamosaFooDB
Anser anserFooDB
Anthriscus cerefoliumFooDB
Apis ceranaLOTUS Database
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Apium graveolens var. rapaceumFooDB
Apium graveolens var. secalinumFooDB
Arachis hypogaeaFooDB
Arctium lappaFooDB
Armoracia rusticanaFooDB
Artemisia capillarisLOTUS Database
Artemisia dracunculusFooDB
Artemisia sericeaLOTUS Database
Artemisia vulgarisFooDB
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Asarum canadenseLOTUS Database
Aspalathus linearisLOTUS Database
Asparagus officinalisFooDB
Aster scaberLOTUS Database
Attalea speciosaFooDB
Auricularia auricula-judaeFooDB
Auricularia polytrichaFooDB
Avena sativaLOTUS Database
Avena sativa L.FooDB
Averrhoa carambolaFooDB
Basella albaFooDB
Bellis perennisLOTUS Database
Benincasa hispidaFooDB
Bertholletia excelsaFooDB
Beta vulgarisFooDB
Beta vulgaris ssp. ciclaFooDB
Bison bisonFooDB
Borago officinalisFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Botrytis cinereaLOTUS Database
Brassica alboglabraFooDB
Brassica junceaFooDB
Brassica napusFooDB
Brassica napus var. napusFooDB
Brassica oleraceaFooDB
Brassica oleracea var. botrytisFooDB
Brassica oleracea var. capitataFooDB
Brassica oleracea var. gemmiferaFooDB
Brassica oleracea var. gongylodesFooDB
Brassica oleracea var. italicaFooDB
Brassica oleracea var. sabaudaFooDB
Brassica oleracea var. viridisFooDB
Brassica rapaFooDB
Brassica rapa ssp. chinensisFooDB
Brassica rapa var. pekinensisFooDB
Brassica rapa var. rapaFooDB
Brassica ruvoFooDB
Brosimum alicastrumFooDB
Bubalus bubalisFooDB
Byrsonima crassifoliaFooDB
Cajanus cajanFooDB
Camellia sinensisLOTUS Database
Campylobacter jejuni-
Cananga odorataLOTUS Database
Canarium ovatumFooDB
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capparis spinosaFooDB
Capra aegagrus hircusFooDB
Capsicum annuumFooDB
Capsicum annuum L.FooDB
Capsicum annuum var. annuumFooDB
Capsicum chinenseFooDB
Capsicum pubescensFooDB
Carica papayaKNApSAcK Database
Carica papaya L.FooDB
Carissa macrocarpaFooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
CaryaFooDB
Carya illinoinensisFooDB
CastaneaFooDB
Castanea crenataFooDB
Castanea mollissimaFooDB
Castanea sativaFooDB
Castanopsis cuspidataLOTUS Database
Catharanthus roseusLOTUS Database
Cedronella canariensisLOTUS Database
Centaurea armenaKNApSAcK Database
Centaurea atropurpureaKNApSAcK Database
Centaurea benedictaLOTUS Database
Centaurea involucrataLOTUS Database
Centaurea orientalisKNApSAcK Database
Centaurea sessilisKNApSAcK Database
Ceratonia siliquaFooDB
CervidaeFooDB
Cervus canadensisFooDB
Chamaemelum nobileFooDB
Chamerion angustifoliumFooDB
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chrysanthemum coronariumFooDB
Cicer arietinumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum burmanniLOTUS Database
Cinnamomum osmophloeumLOTUS Database
Cinnamomum parthenoxylonLOTUS Database
Cinnamomum verumFooDB
CirsiumFooDB
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantifoliaKNApSAcK Database
Citrus aurantiifoliaFooDB
Citrus aurantiumKNApSAcK Database
Citrus latifoliaFooDB
Citrus limonKNApSAcK Database
Citrus maximaFooDB
Citrus paradisiKNApSAcK Database
Citrus reticulataKNApSAcK Database
Citrus sinensisKNApSAcK Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Clinopodium suaveolensLOTUS Database
Clostridium difficile-
Cocos nuciferaFooDB
Coffea arabicaKNApSAcK Database
Coffea arabica L.Plant
Coffea canephoraKNApSAcK Database
Colocasia esculentaFooDB
ColumbaFooDB
ColumbidaeFooDB
Corchorus olitoriusFooDB
Coriandrum sativum L.FooDB
CorylusFooDB
Corylus avellanaFooDB
Crateva religiosaFooDB
Crocus sativusFooDB
Cucumis meloFooDB
Cucumis metuliferusFooDB
Cucumis sativus L.FooDB
    • Ancheng Zhou and Roger F. McFeeters. Volatile Compounds in Cucumbers Fermented in Low-Salt Condit...
CucurbitaFooDB
Cucurbita maximaFooDB
Cucurbita moschataFooDB
Cuminum cyminumFooDB
Curcuma longaFooDB
Curio articulatusLOTUS Database
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cynara cardunculusFooDB
Cynara scolymusFooDB
Daphne mezereumLOTUS Database
Daphne papyraceaLOTUS Database
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Decalepis hamiltoniiLOTUS Database
Dianthus caryophyllusPlant
Dianthus caryophyllus L.KNApSAcK Database
Dimocarpus longanFooDB
DioscoreaFooDB
Dioscorea pentaphyllaFooDB
DiospyrosFooDB
Diospyros kakiFooDB
Diospyros virginianaFooDB
Dittrichia graveolensKNApSAcK Database
Dromaius novaehollandiaeFooDB
Durio zibethinusFooDB
Dysphania ambrosioidesFooDB
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Elsholtzia blandaLOTUS Database
Elsholtzia fruticosaLOTUS Database
Empetrum nigrumFooDB
Equus caballusFooDB
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Eruca vesicaria subsp. SativaFooDB
Eucalyptus cladocalyxLOTUS Database
Eucalyptus punctataLOTUS Database
Eucalyptus tereticornisLOTUS Database
Eugenia javanicaFooDB
Eugenia unifloraFooDB
Eutrema japonicumFooDB
Fagopyrum esculentumFooDB
Fagopyrum tataricumFooDB
FagusFooDB
Feijoa sellowianaFooDB
Festuca rubraLOTUS Database
Ficus caricaFooDB
Flammulina velutipesFooDB
Foeniculum vulgareKNApSAcK Database
Fragaria x ananassaFooDB
Gallus gallusFooDB
Garcinia mangostanaFooDB
Gaylussacia baccataFooDB
Geum heterocarpumLOTUS Database
Ginkgo bilobaFooDB
Giraffa camelopardalisLOTUS Database
Glycine maxFooDB
Glycyrrhiza glabraLOTUS Database
GossypiumFooDB
Gossypium hirsutumLOTUS Database
Grifola frondosaFooDB
Gymnodinium nagasakienseLOTUS Database
Hedysarum alpinumFooDB
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Hesperis matronalisKNApSAcK Database
Hibiscus sabbariffaFooDB
Hippophae rhamnoidesFooDB
Hordeum vulgareFooDB
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Inula racemosaLOTUS Database
Ipomoea aquaticaFooDB
Ipomoea batatasFooDB
Jasminum sambacPlant
JuglansFooDB
Juglans ailanthifoliaFooDB
Juglans cinereaFooDB
Juglans nigraLOTUS Database
Juglans nigra L.FooDB
Juglans regiaFooDB
Lablab purpureusFooDB
Lactuca sativaFooDB
Lagenaria sicerariaFooDB
Laggera alataLOTUS Database
Lagopus mutaFooDB
Laminaria japonicaKNApSAcK Database
Lathyrus sativusFooDB
Laurus nobilis L.FooDB
Lens culinarisFooDB
Lentinus edodesFooDB
Lepidium meyeniiLOTUS Database
Lepidium sativumFooDB
LeporidaeFooDB
Lepus timidusFooDB
Levisticum officinaleFooDB
Linaria vulgarisLOTUS Database
Linum usitatissimumFooDB
Lippia nodifloraLOTUS Database
Litchi chinensisFooDB
Luffa aegyptiacaFooDB
LupinusFooDB
Lupinus albusFooDB
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Macrococculus pomiferusLOTUS Database
Malpighia emarginataFooDB
MalusFooDB
Malus pumilaFooDB
Mammea americanaFooDB
Mandragora autumnalisKNApSAcK Database
Mangifera indicaFooDB
Manihot esculentaFooDB
Manilkara zapotaFooDB
Maranta arundinaceaFooDB
Marsupella emarginataKNApSAcK Database
Matricaria recutitaFooDB
Matteuccia struthiopterisFooDB
Medicago sativaKNApSAcK Database
Melaleuca leucadendra L.KNApSAcK Database
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Melissa officinalisLOTUS Database
Melissa officinalis L.FooDB
MenthaFooDB
Mentha aquaticaFooDB
Mentha arvensisFooDB
Mentha spicataFooDB
Mentha x piperitaFooDB
Mespilus germanicaFooDB
Metroxylon saguFooDB
Micromeria sinaicaLOTUS Database
Momordica charantiaFooDB
MorchellaceaeFooDB
Morella rubraFooDB
Moringa oleiferaFooDB
MorusFooDB
Morus nigraFooDB
Mosla chinensisLOTUS Database
Musa acuminataFooDB
Musa x paradisiacaFooDB
Myrcianthes fragransLOTUS Database
MyricaFooDB
Myristica fragransFooDB
NelumboFooDB
Nelumbo nuciferaFooDB
Nepeta nepetellaLOTUS Database
Nephelium lappaceumFooDB
Nicotiana alataKNApSAcK Database
Nicotiana langsdorffiiKNApSAcK Database
Numida meleagrisFooDB
Nuphar luteaFooDB
Nymphaea lasiophyllaKNApSAcK Database
Ocimum basilicumFooDB
Ocimum gratissimumLOTUS Database
OdocoileusFooDB
Oenothera biennisFooDB
Olea europaeaFooDB
Ophrys x splendidaLOTUS Database
OpuntiaFooDB
Opuntia cochenilliferaFooDB
Opuntia ficus-indicaLOTUS Database
Opuntia macrorhizaFooDB
Origanum majoranaFooDB
Origanum onitesFooDB
Origanum vulgareFooDB
Origanum X majoricumFooDB
OryctolagusFooDB
Oryza rufipogonFooDB
Oryza sativaFooDB
Ovis ariesFooDB
Pachyrhizus erosusFooDB
Paeonia anomalaLOTUS Database
Paeonia lactifloraLOTUS Database
Paeonia suffruticosaLOTUS Database
Panax ginsengFooDB
Pangium eduleFooDB
Panicum miliaceumFooDB
Passiflora edulisFooDB
Pastinaca sativaFooDB
Pediomelum esculentumFooDB
Perideridia oreganaFooDB
Perilla frutescensLOTUS Database
Persea americanaFooDB
Petasites japonicusFooDB
Petiveria alliaceaKNApSAcK Database
Petroselinum crispumFooDB
Phaseolus coccineusFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Phoenix dactyliferaFooDB
Photinia melanocarpaFooDB
Phyllostachys edulisFooDB
PhysalisFooDB
Physalis philadelphica var. immaculataFooDB
Physarum polycephalumLOTUS Database
Phytolacca americanaFooDB
Pimenta dioicaFooDB
Pimenta racemosaLOTUS Database
Pimpinella anisumFooDB
PinusFooDB
Pinus edulisFooDB
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
Plantago lanceolataPlant
Pleurotus ostreatusFooDB
Plumeria rubraLOTUS Database
Pogonomyrmex rugosusLOTUS Database
Polygala senegaLOTUS Database
Polygonum alpinumFooDB
Polyporus tuberasterLOTUS Database
Portulaca oleraceaFooDB
Pouteria sapotaFooDB
Proteaceae-
Prunus armeniacaFooDB
Prunus aviumKNApSAcK Database
Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus myrtifoliaLOTUS Database
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Prunus persica var. persicaFooDB
Prunus spinosaLOTUS Database
Prunus tomentosaFooDB
Prunus virginianaFooDB
Prunus yedoensisLOTUS Database
Psidium cattleianumFooDB
Psidium guajavaFooDB
Psophocarpus tetragonolobusFooDB
Punica granatumFooDB
Pyrus communisFooDB
Pyrus pyrifoliaFooDB
QuercusFooDB
Raphanus sativusFooDB
Raphanus sativus var. longipinnatusFooDB
Raphanus sativus var. sativusFooDB
Rheum rhabarbarumFooDB
Rhizophora mangleLOTUS Database
Rhodiola roseaPlant
Rhodiola rosea L.KNApSAcK Database
Ribes aureumFooDB
Ribes glandulosumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
Robinia pseudoacaciaLOTUS Database
RosaFooDB
Rosa damascenaLOTUS Database
Rosa taiwanensisLOTUS Database
Rubus arcticusFooDB
Rubus chamaemorusFooDB
Rubus idaeusFooDB
Rubus occidentalisFooDB
Rubus spectabilisFooDB
RumexFooDB
Rumex acetosaFooDB
Rumex articusFooDB
Saccharina japonicaPlant
Sagittaria latifoliaFooDB
Salix pulchraFooDB
Salvia elegansFooDB
Salvia hispanicaFooDB
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Salvia sclareaLOTUS Database
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Santolina corsica Jordan et FourrKNApSAcK Database
Satureja hortensis L.FooDB
Satureja montanaFooDB
Scorzonera hispanicaFooDB
Secale cerealeFooDB
Sechium eduleFooDB
Sergia lucensLOTUS Database
Sesamum indicumFooDB
Sesbania bispinosaFooDB
Silene latifoliaKNApSAcK Database
Simicratea welwitschiiLOTUS Database
Sinapis albaFooDB
SisymbriumFooDB
Solanum lycopersicumFooDB
Solanum lycopersicum Mill.KNApSAcK Database
Solanum lycopersicum var. cerasiformeFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum quitoenseFooDB
Solanum stuckertiiLOTUS Database
Solanum tuberosumFooDB
Sorbus aucupariaFooDB
Sorghum bicolorFooDB
Spinacia oleraceaFooDB
Spondias mombinLOTUS Database
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Swertia japonicaLOTUS Database
Syzygium aromaticumFooDB
Syzygium cuminiFooDB
Syzygium jambosFooDB
Tamarindus indicaFooDB
Tanacetum macrophyllumKNApSAcK Database
Tanacetum partheniumLOTUS Database
Taraxacum officinaleFooDB
Tetragonia tetragonioidesFooDB
Thapsia garganicaLOTUS Database
ThelespermaFooDB
Theobroma cacaoLOTUS Database
Thymus pulegioidesFooDB
Thymus vulgarisFooDB
Tilia cordataFooDB
Tilia L.FooDB
Tragopogon porrifoliusFooDB
Tricholoma inamoenumLOTUS Database
Tricholoma matsutakeLOTUS Database
Trifolium pratensePlant
Trigonella foenum-graecumFooDB
TriticumFooDB
Triticum aestivumFooDB
Triticum durumFooDB
Triticum speltaFooDB
Triticum turanicumFooDB
Typha angustifoliaFooDB
Umbellularia californicaLOTUS Database
Uvariopsis tripetalaLOTUS Database
VacciniumFooDB
Vaccinium angustifoliumFooDB
    • Lugemwa, F. N., Lwande, W., Bentley, M. D., Mendel, M. J., and Alford, A. R. (1989). Volatiles of...
Vaccinium angustifolium X Vaccinium corymbosumFooDB
Vaccinium arboreumFooDB
Vaccinium corymbosumFooDB
Vaccinium deliciosumFooDB
Vaccinium elliottiiFooDB
Vaccinium macrocarponFooDB
Vaccinium myrtilloidesFooDB
Vaccinium myrtillusFooDB
Vaccinium ovalifoliumFooDB
Vaccinium ovatumFooDB
Vaccinium oxycoccosFooDB
Vaccinium parvifoliumFooDB
Vaccinium reticulatumFooDB
Vaccinium stamineumFooDB
Vaccinium uliginosumFooDB
Vaccinium vitis-idaeaFooDB
Valerianella locustaFooDB
VanillaFooDB
Verbena officinalisFooDB
Viburnum eduleFooDB
Vicia fabaFooDB
Vigna aconitifoliaFooDB
Vigna angularisFooDB
Vigna mungoFooDB
Vigna radiataFooDB
Vigna umbellataFooDB
Vigna unguiculataFooDB
Vigna unguiculata ssp. cylindricaFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vigna unguiculata var. sesquipedalisFooDB
VitisFooDB
Vitis aestivalisFooDB
Vitis labruscaFooDB
Vitis rotundifoliaFooDB
Vitis viniferaLOTUS Database
Vitis vinifera L.FooDB
Xanthosoma sagittifoliumFooDB
Xylopia aromaticaLOTUS Database
Zea maysLOTUS Database
Zea mays L.FooDB
Zieria laevigataLOTUS Database
Zingiber officinaleFooDB
ZizaniaFooDB
Zizania aquaticaFooDB
Ziziphus zizyphusFooDB
Species Where Detected
Species NameSourceReference
Mycobacterium bovisKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-26 °CNot Available
Boiling Point62.00 to 63.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility6.95 mg/mL at 25 °CNot Available
LogP1.48Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted Properties
PropertyValueSource
Water Solubility5.44 g/LALOGPS
logP1.6ALOGPS
logP1.69ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.64 m³·mol⁻¹ChemAxon
Polarizability11.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0006115
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014661
KNApSAcK IDC00034452
Chemspider ID235
KEGG Compound IDC00261
BioCyc IDBENZALDEHYDE
BiGG IDNot Available
Wikipedia LinkBenzaldehyde
METLIN IDNot Available
PubChem Compound240
PDB IDNot Available
ChEBI ID17169
Good Scents IDrw1001491
References
General References
  1. Andersen A: Final report on the safety assessment of benzaldehyde. Int J Toxicol. 2006;25 Suppl 1:11-27. [PubMed:16835129 ]
  2. Bozza T, Feinstein P, Zheng C, Mombaerts P: Odorant receptor expression defines functional units in the mouse olfactory system. J Neurosci. 2002 Apr 15;22(8):3033-43. doi: 20026321. [PubMed:11943806 ]
  3. Authors unspecified: NTP Toxicology and Carcinogenesis Studies of Benzaldehyde (CAS No. 100-52-7) in F344/N Rats and B6C3F1 Mice (Gavage Studies). Natl Toxicol Program Tech Rep Ser. 1990 Mar;378:1-191. [PubMed:12692643 ]
  4. Silk PJ, Macaulay JB: Stereoselective biosynthesis of chloroarylpropane diols by the basidiomycete Bjerkandera adusta. Chemosphere. 2003 Jul;52(2):503-12. doi: 10.1016/S0045-6535(03)00203-0. [PubMed:12738275 ]
  5. Rahnasto M, Raunio H, Poso A, Juvonen RO: More potent inhibition of human CYP2A6 than mouse CYP2A5 enzyme activities by derivatives of phenylethylamine and benzaldehyde. Xenobiotica. 2003 May;33(5):529-39. doi: 10.1080/0049825031000085979. [PubMed:12746108 ]