Np mrd loader

Showing NP-Card for Hexanal (NP0001243)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2007-04-12 19:50:25 UTC
Updated at2021-10-07 20:41:11 UTC
NP-MRD IDNP0001243
Secondary Accession NumbersNone
Natural Product Identification
Common NameHexanal
DescriptionHexanal is an alkyl aldehyde found in human biofluids. Human milk samples collected from women contains hexanal. Among mediators of oxidative stress, highly reactive secondary aldehydic lipid peroxidation products can initiate the processes of spontaneous mutagenesis and carcinogenesis and can also act as a growth-regulating factors and signaling molecules. In specimens obtained from adult patients with brain astrocytomas, lower levels of n-hexanal are associated with poorer patient prognosis. Hexanal has also been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID:22626821 ). Hexanal is a volatile compound that has been associated with the development of undesirable flavours. The content of hexanal, which is a major breakdown product of linoleic acid (LA, n - 6 PUFA) oxidation, has been used to follow the course of lipid oxidation and off-flavour development in foods, and have been proposed as one potential marker of milk quality. A "cardboard-like" off-flavour is frequently associated with dehydrated milk products. This effect is highly correlated with the headspace concentration of hexanal. (Food Chemistry. Volume 107, Issue 1, 1 March 2008, Pages 558-569, PMID:17934948 , 17487452 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001243 (Hexanal)


  Mrv1652309272007462D          

  7  6  0  0  0  0            999 V2000
   -0.5845   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
Download

3D MOL for NP0001243 (Hexanal)

HMDB0005994
     RDKit          3D
Hexanal
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.5362    0.0479    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    0.4468    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    0.6200    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.6137   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -0.3653   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.0565   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.0152    0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    0.2167    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749    0.6485   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0308   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.4147    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.3272    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    1.5192   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    0.8384    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.0862   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -1.4358    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -1.2896   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    0.4284   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -0.5391   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
M  END
Download

3D SDF for NP0001243 (Hexanal)


  Mrv1652309272007462D          

  7  6  0  0  0  0            999 V2000
   -0.5845   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0001243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

> <INCHI_KEY>
JARKCYVAAOWBJS-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.32467328566576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanal

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.6522798753333334

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.788839028560098

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305972130752

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.148199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0001243 (Hexanal)

HMDB0005994
     RDKit          3D
Hexanal
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.5362    0.0479    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    0.4468    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    0.6200    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.6137   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -0.3653   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.0565   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.0152    0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    0.2167    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749    0.6485   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0308   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.4147    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.3272    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    1.5192   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    0.8384    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.0862   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -1.4358    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -1.2896   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    0.4284   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -0.5391   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
M  END
Download

PDB for NP0001243 (Hexanal)

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      -1.091  -1.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.241  -0.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.431  -0.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.573  -1.743   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.763  -1.743   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.095  -0.970   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.095   0.567   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for NP0001243 (Hexanal)

COMPND    HMDB0005994
HETATM    1  C1  UNL     1      -2.536   0.048   0.184  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.398   0.447   1.077  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.098   0.620   0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.355  -0.614  -0.359  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.646  -0.365  -1.099  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.774   0.056  -0.265  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.806   1.015   0.489  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.480   0.217   0.750  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.575   0.648  -0.750  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.530  -1.031  -0.095  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.636   1.415   1.553  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.243  -0.327   1.848  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.076   1.519  -0.318  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.650   0.838   1.155  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.403  -1.086  -1.015  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.593  -1.436   0.389  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.951  -1.290  -1.674  1.00  0.00           H  
HETATM   18  H11 UNL     1       1.495   0.428  -1.902  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.705  -0.539  -0.301  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    7   19
END
Download

SMILES for NP0001243 (Hexanal)

CCCCCC=O
Download

INCHI for NP0001243 (Hexanal)

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
Download
View in JSmol
Synonyms
ValueSource
1-HexanalChEBI
Aldehyde C-6ChEBI
C6 AldehydeChEBI
CaproaldehydeChEBI
Caproic aldehydeChEBI
HexaldehydeChEBI
Hexan-1-alChEBI
HexanaldehydeChEBI
Hexoic aldehydeChEBI
HexylaldehydeChEBI
N-C5H11CHOChEBI
N-CaproaldehydeChEBI
N-Caproic aldehydeChEBI
N-HexanalChEBI
N-HexylaldehydeChEBI
CapronaldehydeHMDB
N-CapronaldehydeHMDB
HexanalMeSH
Chemical FormulaC6H12O
Average Mass100.1589 Da
Monoisotopic Mass100.08882 Da
IUPAC Namehexanal
Traditional Namehexanal
CAS Registry Number66-25-1
SMILES
CCCCCC=O
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChI KeyJARKCYVAAOWBJS-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)V.dorna832021-08-10View Spectrum
Species
Species of Origin
Species NameSourceReference
Abelmoschus esculentusFooDB
Actinidia chinensisFooDB
Agaricus bisporusFooDB
AgaveFooDB
Allium ampeloprasumFooDB
Allium ascalonicumFooDB
Allium cepaFooDB
Allium cepa L.FooDB
Allium fistulosumFooDB
Allium sativumFooDB
Allium schoenoprasumFooDB
Allium tuberosumFooDB
Aloysia triphyllaFooDB
AmaranthusFooDB
Amaranthus retroflexusLOTUS 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
Anthemis aciphyllaLOTUS Database
Anthemis aciphylla BOISS.var.discoidea BOISSKNApSAcK Database
Anthriscus cerefoliumFooDB
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Alexander J. MacLeod, Glesni MacLeod, G. Subramanian. Volatile aroma constituents of celery. Phyt...
Apium graveolens var. rapaceumFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Apium graveolens var. secalinumFooDB
Arachis hypogaeaFooDB
Arctium lappaFooDB
Armoracia rusticanaFooDB
Artemisia douglasianaLOTUS Database
Artemisia dracunculusFooDB
Artemisia vulgarisFooDB
Artocarpus altilisFooDB
Artocarpus heterophyllusFooDB
Asarum canadenseLOTUS Database
Asparagus officinalisFooDB
Aster scaberLOTUS Database
Astragalus membranaceusLOTUS 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
Brassica alboglabraFooDB
Brassica hirtaKNApSAcK Database
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
    • Charles F. Forney and Michael A. Jordan. Induction of Volatile Compounds in Broccoli by Postharve...
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
Calamintha nepeta subsp. glandulosaKNApSAcK Database
Camellia sinensisPlant
Canarium ovatumFooDB
Cannabis sativaCannabisDB
      Not Available
Cantharellus cibariusFooDB
Capillipedium parviflorumKNApSAcK Database
Capparis spinosaFooDB
Capra aegagrus hircusFooDB
Capsicum annuumFooDB
    • Edible Medicinal And Non-Medicinal Plants: Volume 6, Fruits. By T. K. Lim
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
Centella asiaticaLOTUS Database
Ceratonia siliquaFooDB
CervidaeFooDB
Cervus canadensisFooDB
Chaenomeles speciosaLOTUS Database
Chamaemelum nobileFooDB
Chamerion angustifoliumFooDB
Chenopodium albumFooDB
Chenopodium quinoaFooDB
Chrysanthemum coronariumFooDB
Cicer arietinumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
CinnamomumFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
CirsiumFooDB
Cistus creticusKNApSAcK Database
Cistus incanusLOTUS Database
Citrullus lanatusFooDB
Citrus ×limon (L.) Burm. f. (pro sp.)FooDB
Citrus aurantifoliaKNApSAcK Database
Citrus aurantiifoliaFooDB
Citrus aurantiumKNApSAcK Database
Citrus grandisKNApSAcK Database
Citrus hystrixKNApSAcK Database
Citrus latifoliaFooDB
Citrus limonKNApSAcK Database
Citrus maximaFooDB
Citrus paradisiKNApSAcK Database
Citrus reticulataFooDB
Citrus sinensisKNApSAcK Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cleistopholis patensLOTUS Database
Clinopodium serpyllifoliumLOTUS Database
Cocos nuciferaFooDB
Coffea arabica L.FooDB
Coffea canephoraFooDB
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
Cyclotrichium niveumLOTUS Database
Cydonia oblongaFooDB
Cymbopogon citratusFooDB
Cynara cardunculusFooDB
Cynara scolymusFooDB
Daphne odoraLOTUS Database
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
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
Echinophora tenuifoliaLOTUS Database
ElaeisFooDB
Eleocharis dulcisFooDB
Elettaria cardamomumFooDB
Empetrum nigrumFooDB
Equus caballusFooDB
Eragrostis tefFooDB
Eriobotrya japonicaFooDB
Eruca vesicariaLOTUS Database
Eruca vesicaria subsp. SativaFooDB
Eucalyptus globulusLOTUS 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
Glycine maxFooDB
GossypiumFooDB
Gossypium hirsutumLOTUS Database
Grifola frondosaFooDB
Gyromitra esculentaLOTUS Database
Hedysarum alpinumFooDB
Helianthus annuusLOTUS Database
Helianthus annuus L.FooDB
Helianthus tuberosusFooDB
Hibiscus sabbariffaFooDB
Hippophae rhamnoidesFooDB
Hordeum vulgareFooDB
Houttuynia cordataKNApSAcK Database
Humulus lupulusLOTUS Database
Hyptis suaveolensLOTUS Database
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Ipomoea aquaticaFooDB
Ipomoea batatasFooDB
JuglansFooDB
Juglans ailanthifoliaFooDB
Juglans cinereaFooDB
Juglans nigraLOTUS Database
Juglans nigra L.FooDB
Juglans regiaFooDB
Lablab purpureusFooDB
Lactuca sativaFooDB
Lagenaria sicerariaFooDB
Lagopus mutaFooDB
Laminaria japonicaKNApSAcK Database
Lathyrus sativusFooDB
Laurus nobilis L.FooDB
Lens culinarisFooDB
Lentinus edodesFooDB
Lepidium sativumFooDB
LeporidaeFooDB
Lepus timidusFooDB
Levisticum officinaleFooDB
Linum usitatissimumFooDB
Litchi chinensisFooDB
Luffa aegyptiacaFooDB
LupinusFooDB
Lupinus albusFooDB
MacadamiaFooDB
Macadamia tetraphyllaFooDB
Malpighia emarginataFooDB
MalusFooDB
Malus pumilaFooDB
Mammea americanaFooDB
Mandragora autumnalisKNApSAcK Database
Mangifera indicaKNApSAcK Database
Manihot esculentaFooDB
Manilkara zapotaFooDB
Maranta arundinaceaFooDB
Matricaria recutitaFooDB
Matteuccia struthiopterisFooDB
Medicago sativaKNApSAcK Database
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Melissa officinalis L.FooDB
MenthaFooDB
Mentha aquaticaFooDB
Mentha arvensisFooDB
Mentha spicataFooDB
Mentha x piperitaFooDB
Mespilus germanicaFooDB
Metroxylon saguFooDB
Momordica charantiaFooDB
MorchellaceaeFooDB
Morella rubraFooDB
Moringa oleiferaFooDB
MorusFooDB
Morus nigraFooDB
Musa acuminataFooDB
Musa paradisiacaLOTUS Database
Musa x paradisiacaFooDB
MyricaFooDB
Myristica fragransFooDB
NelumboFooDB
Nelumbo nuciferaFooDB
Nepeta racemosaLOTUS Database
Nephelium lappaceumFooDB
Numida meleagrisFooDB
Nuphar luteaFooDB
Ocimum basilicumFooDB
OdocoileusFooDB
Oenothera biennisFooDB
Olea europaeaKNApSAcK Database
OpuntiaFooDB
Opuntia cochenilliferaFooDB
Opuntia macrorhizaFooDB
Origanum majoranaFooDB
Origanum onitesFooDB
Origanum vulgareFooDB
Origanum X majoricumFooDB
OryctolagusFooDB
Oryza rufipogonFooDB
Oryza sativaFooDB
Ovis ariesFooDB
Pachyrhizus erosusFooDB
Paeonia lactifloraLOTUS Database
Panax ginsengFooDB
Pangium eduleFooDB
Panicum miliaceumFooDB
Passiflora edulisFooDB
Passiflora incarnataLOTUS Database
Pastinaca sativaFooDB
Pediomelum esculentumFooDB
Perideridia oreganaFooDB
Persea americanaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phaseolus coccineusFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Phoenix dactyliferaFooDB
Photinia melanocarpaFooDB
Phyllostachys edulisFooDB
PhysalisFooDB
Physalis philadelphica var. immaculataFooDB
Phytolacca americanaFooDB
Pimenta dioicaFooDB
Pimpinella anisumFooDB
PinusFooDB
Pinus edulisFooDB
Piper nigrum L.FooDB
Pistacia veraFooDB
Pisum sativumFooDB
Plantago lanceolataPlant
Pleurotus ostreatusFooDB
Plumeria rubraLOTUS Database
Polygala senegaLOTUS Database
Polygonum alpinumFooDB
Polygonum minusKNApSAcK Database
Portulaca oleraceaFooDB
Pouteria sapotaFooDB
Prunus armeniacaFooDB
Prunus armeniaca L. (K604-19,K113-40,K33-81)KNApSAcK Database
Prunus aviumKNApSAcK Database
Prunus avium L.FooDB
Prunus cerasusFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Prunus persica var. nucipersicaFooDB
Prunus persica var. persicaFooDB
Prunus salcina Lindl. (Blackamber,Friar)KNApSAcK Database
Prunus tomentosaFooDB
Prunus virginianaFooDB
Psidium cattleianumFooDB
Psidium guajavaKNApSAcK Database
Psophocarpus tetragonolobusFooDB
Pternistria bispinaLOTUS Database
Punica granatumFooDB
Pyrus communisFooDB
    • Christian Chervin, Jim Speirs, Brian Loveys, Brian D Patterson. Influence of low oxygen storage o...
Pyrus pyrifoliaFooDB
    • Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus ...
QuercusFooDB
Raphanus sativusFooDB
Raphanus sativus var. longipinnatusFooDB
Raphanus sativus var. sativusFooDB
Rheum rhabarbarumFooDB
Rhodiola roseaPlant
Rhodiola rosea L.KNApSAcK Database
Ribes aureumFooDB
Ribes glandulosumFooDB
Ribes nigrumFooDB
Ribes rubrumFooDB
Ribes uva-crispaFooDB
RosaFooDB
Rosmarinus officinalisKNApSAcK 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
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Satureja hortensis L.FooDB
Satureja montanaFooDB
Scorzonera hispanicaFooDB
Scytosiphon lomentariaLOTUS Database
Secale cerealeFooDB
Sechium eduleFooDB
Senecio scandensLOTUS Database
Sesamum indicumFooDB
Sesbania bispinosaFooDB
Sinapis albaFooDB
SisymbriumFooDB
Solanum lycopersicumFooDB
Solanum lycopersicum Mill.KNApSAcK Database
Solanum lycopersicum var. cerasiformeFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum quitoenseFooDB
Solanum tuberosumFooDB
Sorbus aucupariaFooDB
Sorghum bicolorFooDB
Spinacia oleraceaFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Swertia japonicaLOTUS Database
Syzygium aromaticumFooDB
Syzygium cuminiFooDB
Syzygium jambosFooDB
Tagetes minutaLOTUS Database
Tamarindus indicaFooDB
Tanacetum macrophyllumKNApSAcK Database
Taraxacum officinaleFooDB
Taxus canadensisLOTUS Database
Tetragonia tetragonioidesFooDB
Thea sinensisKNApSAcK Database
ThelespermaFooDB
Thymbra spicataLOTUS Database
Thymus longicaulisLOTUS Database
Thymus pulegioidesFooDB
Thymus vulgarisFooDB
Tilia cordataFooDB
Tilia L.FooDB
Tragopogon porrifoliusFooDB
Tricholoma matsutakeLOTUS Database
Trigonella foenum-graecumFooDB
TriticumFooDB
Triticum aestivumFooDB
Triticum durumFooDB
Triticum speltaFooDB
Triticum turanicumFooDB
Typha angustifoliaFooDB
VacciniumFooDB
Vaccinium angustifoliumFooDB
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 virgatumLOTUS Database
Vaccinium vitis-idaeaFooDB
Valeriana officinalisLOTUS Database
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
    • D. D. Archbold, T. R. Hamilton-Kemp, M. M. Barth, and B. E. Langlois. Identifying Natural Volatil...
Xanthosoma sagittifoliumFooDB
Xylopia parvifloraKNApSAcK Database
Zea maysLOTUS Database
Zea mays L.FooDB
    • Carlos Macku, and Takayuki Shibamoto. Headspace volatile compounds formed from heated corn oil an...
Zingiber miogaLOTUS Database
Zingiber officinaleFooDB
ZizaniaFooDB
Zizania aquaticaFooDB
Ziziphus zizyphusFooDB
Species Where Detected
Species NameSourceReference
Homo sapiens (Blood)KNApSAcK Database
Homo sapiens (Exhaled breath)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-56 °CNot Available
Boiling Point130.00 to 131.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.64 mg/mL at 30 °CNot Available
LogP1.78Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted Properties
PropertyValueSource
Water Solubility4.49 g/LALOGPS
logP2.37ALOGPS
logP1.65ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.15 m³·mol⁻¹ChemAxon
Polarizability12.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0005994
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008068
KNApSAcK IDC00000357
Chemspider ID5949
KEGG Compound IDC02373
BioCyc IDHEXANAL
BiGG IDNot Available
Wikipedia LinkHexanal
METLIN IDNot Available
PubChem Compound6184
PDB IDNot Available
ChEBI ID88528
Good Scents IDrw1011071
References
General References
  1. Aronson DB, Bosch S, Gray DA, Howard PH, Guiney PD: A comparative human health risk assessment of p-dichlorobenzene-based toilet rimblock products versus fragrance/surfactant-based alternatives. J Toxicol Environ Health B Crit Rev. 2007 Oct;10(7):467-526. [PubMed:17934948 ]
  2. Zajdel A, Wilczok A, Slowinski J, Orchel J, Mazurek U: Aldehydic lipid peroxidation products in human brain astrocytomas. J Neurooncol. 2007 Sep;84(2):167-73. Epub 2007 May 9. [PubMed:17487452 ]
  3. Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. doi: 10.1017/s0022029902005782. [PubMed:12463694 ]
  4. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
  5. De Preter V, Van Staeyen G, Esser D, Rutgeerts P, Verbeke K: Development of a screening method to determine the pattern of fermentation metabolites in faecal samples using on-line purge-and-trap gas chromatographic-mass spectrometric analysis. J Chromatogr A. 2009 Feb 27;1216(9):1476-83. doi: 10.1016/j.chroma.2008.12.095. Epub 2009 Jan 8. [PubMed:19167006 ]