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Showing NP-Card for Benzyl formate (NP0045123)

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Record Information
Version2.0
Created at2022-03-10 18:58:22 UTC
Updated at2022-03-10 22:18:24 UTC
NP-MRD IDNP0045123
Secondary Accession NumbersNone
Natural Product Identification
Common NameBenzyl formate
DescriptionBenzyl formate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl formate is an aromatic compound with the molecular formula C8H8O2. Benzyl formate is an almond, apricot, and black tea tasting compound. It is used in perfumery and food flavouring. Benzyl formate has been detected, but not quantified, in a few different foods, such as coffee and coffee products, fruits, and tea. Benzyl formate has also been detected in the volatile fraction of Cannabis sativa samples obtained from police seizures (PMID: 26657499 ).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045123 (Benzyl formate)


  Mrv1652305012018532D          

 10 10  0  0  0  0            999 V2000
   -0.5913    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.5577    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
  1  7  1  0  0  0  0
  9 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0045123 (Benzyl formate)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.0491   -0.4551    0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.6559    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    0.6777    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -0.5226   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -0.2471   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.2560   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -1.0578   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.2270   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    1.2782   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    1.0322    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    1.5344    0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -1.2152    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -1.0268   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -2.2644   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -1.8843   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    0.4005   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    2.2603    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    1.8631    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for NP0045123 (Benzyl formate)


  Mrv1652305012018532D          

 10 10  0  0  0  0            999 V2000
   -0.5913    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.5577    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
  1  7  1  0  0  0  0
  9 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=COCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <INCHI_KEY>
UYWQUFXKFGHYNT-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.974951771990733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl formate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.598322751

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.828325944213134

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.53490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0045123 (Benzyl formate)

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PDB for NP0045123 (Benzyl formate)
HEADER    PROTEIN                                 01-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-20         0                                  
HETATM    1  C   UNK     0      -1.104   1.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.437   1.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.772   1.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.772  -0.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.438  -1.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.104  -0.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.230   1.811   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.564   1.041   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.897   1.811   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.231   1.041   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9   10    8                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0045123 (Benzyl formate)
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SMILES for NP0045123 (Benzyl formate)
O=COCC1=CC=CC=C1
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INCHI for NP0045123 (Benzyl formate)
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
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View in JSmol
Synonyms
ValueSource
Benzyl formic acidGenerator
Benzyl alcohol, formateHMDB
Benzyl formiatHMDB
Benzyl methanoateHMDB
Benzylester kyseliny mravenciHMDB
BZOHMDB
Carbobenzoxy groupHMDB
CBZHMDB
FEMA 2145HMDB
Formic acid benzyl esterHMDB
Formic acid, benzyl esterHMDB
Formic acid, phenylmethyl esterHMDB
Phenylmercury stearateHMDB
Phenylmethyl formateHMDB
PHQHMDB
Benzylformic acidHMDB
Formate benzyl esterGenerator
Benzyl formateHMDB
Chemical FormulaC8H8O2
Average Mass136.1479 Da
Monoisotopic Mass136.05243 Da
IUPAC Namebenzyl formate
Traditional Namebenzyl formate
CAS Registry Number104-57-4
SMILES
O=COCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChI KeyUYWQUFXKFGHYNT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aesculus hippocastanumLOTUS Database
Cannabis sativaNULL
      Not Available
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Mikania cordifoliaLOTUS Database
Solanum stuckertiiLOTUS Database
Vaccinium macrocarponLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzyloxycarbonyls  
Direct ParentBenzyloxycarbonyls  
Alternative Parents
Substituents
  • Benzyloxycarbonyl
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.72ALOGPS
logP1.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.53 m³·mol⁻¹ChemAxon
Polarizability13.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041485  
DrugBank IDDB04569  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021450  
KNApSAcK IDNot Available
Chemspider ID7422  
KEGG Compound IDC05613  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7708  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References