Record Information
Version1.0
Creation date2010-04-08 22:15:42 UTC
Update date2020-09-17 15:34:48 UTC
Primary IDFDB021450
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number104-57-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.2 g/LALOGPS
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
Chemical FormulaC8H8O2
IUPAC namebenzyl formate
InChI IdentifierInChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChI KeyUYWQUFXKFGHYNT-UHFFFAOYSA-N
Isomeric SMILESO=COCC1=CC=CC=C1
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
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
ChemSpider ID7422
ChEMBL IDNot Available
KEGG Compound IDC05613
Pubchem Compound ID7708
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB04569
HMDB IDHMDB41485
CRC / DFC (Dictionary of Food Compounds) IDNWJ92-E:NWJ92-E
EAFUS ID320
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012591
SuperScent ID7708
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference