Showing Compound Card for Benzyl formate (CDB000567)

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Record Information
Version1.0
Created at2020-03-19 00:44:09 UTC
Updated at2020-12-07 19:07:31 UTC
CannabisDB IDCDB000567
Secondary Accession NumbersNot Available
Cannabis Compound 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
Thumb
MOLSDFPDBSMILESInChI
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 acidGenerator, HMDB
Formate benzyl esterGenerator
Benzyl formateHMDB
Chemical FormulaC8H8O2
Average Molecular Weight136.15
Monoisotopic Molecular Weight136.0524
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
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSBenzyl formate, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-52dbf7a517edbbca660dSpectrum
GC-MSBenzyl formate, non-derivatized, GC-MS Spectrumsplash10-0006-9300000000-6a77c8d351ff84dc23eeSpectrum
GC-MSBenzyl formate, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-52dbf7a517edbbca660dSpectrum
GC-MSBenzyl formate, non-derivatized, GC-MS Spectrumsplash10-0006-9300000000-6a77c8d351ff84dc23eeSpectrum
Predicted GC-MSBenzyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-3deec770a41b1f8583fdSpectrum
Predicted GC-MSBenzyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-5900000000-31a2abc5bc4ed5a1b1342016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-1140a99367a26f1815592016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-9c400a8575080bf9f8d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-135006b727d1660970232016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-7900000000-d6347d98ef848dfd73892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-9eaf26ab3ce7665e369e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9300000000-d31a23de468d260770882021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9200000000-9bc24573232e27f0a9b42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-5f5cb00a29c0aca8f3272021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-47d2029de8830d06652e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-47d2029de8830d06652e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c4d8daeb72f939b607992021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0041485
DrugBank IDDB04569
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021450
KNApSAcK IDC00042896
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
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]