Record Information
Version1.0
Creation date2010-04-08 22:10:48 UTC
Update date2018-05-29 01:06:25 UTC
Primary IDFDB013596
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methoxybenzyl formate
Description4-Methoxybenzyl formate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl formate is an anisic, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl formate.
CAS Number122-91-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.51 g/LALOGPS
logP1.81ALOGPS
logP1.44ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44 m³·mol⁻¹ChemAxon
Polarizability17.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H10O3
IUPAC name(4-methoxyphenyl)methyl formate
InChI IdentifierInChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
InChI KeyXPDORSROGAZEGY-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(COC=O)C=C1
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-Methoxybenzyl formate, non-derivatized, GC-MS Spectrumsplash10-00di-5900000000-f68b828805d0c2f3d9f5Spectrum
GC-MS4-Methoxybenzyl formate, non-derivatized, GC-MS Spectrumsplash10-00di-5900000000-f68b828805d0c2f3d9f5Spectrum
Predicted GC-MS4-Methoxybenzyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-5900000000-1866beafe3c175931f8fSpectrum
Predicted GC-MS4-Methoxybenzyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Methoxybenzyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-6043969543b1484d743c2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-4deee74ccd8020fddde92016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7900000000-1cbb8bf05506323b20d22016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-397f4bc91ac8a508cb3c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-257c52296452d3e570942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6s-6900000000-86493b8530cac889e1182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-9c890e71bd236cfee16f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-8900000000-42ef88352dc418ece2882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00bc-9200000000-aacd805f9191be02083b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9200000000-5dbf60a1edea5b9522792021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-5c700f5514b3a11849d72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2900000000-7cd578e629d54ed9efdc2021-09-24View Spectrum
NMRNot Available
ChemSpider ID55013
ChEMBL IDCHEMBL3188181
KEGG Compound IDNot Available
Pubchem Compound ID61054
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34993
CRC / DFC (Dictionary of Food Compounds) IDHHX13-K:JFN23-X
EAFUS ID236
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020891
SuperScent IDNot Available
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