Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:12:48 UTC
Update date2015-07-20 23:34:57 UTC
Primary IDFDB017030
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEugenyl formate
DescriptionFlavouring ingredient
CAS Number10031-96-6
Structure
Thumb
Synonyms
SynonymSource
2-Methoxy-4-(prop-2-en-1-yl)phenyl formic acidGenerator
2-Methoxy-4-(2-propenyl)phenyl formateHMDB
4-(2-Propen-1-yl)-2-methoxyphenyl formateHMDB
4-(2-Propenyl)-2-methoxyphenyl formateHMDB
4-Allyl-2-methoxyphenol formateHMDB
4-Allyl-2-methoxyphenyl formateHMDB
Eugenol formateHMDB
FEMA 2473HMDB
Phenol, 2-methoxy-4-(2-propenyl)-, formateHMDB
Phenol, 4-allyl-2-methoxy-, formateHMDB
Phenol, 4-allyl-2-methoxy-, formate (ester)HMDB
Eugenyl formatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP2.87ALOGPS
logP2.47ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.45 m³·mol⁻¹ChemAxon
Polarizability20.07 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H12O3
IUPAC name2-methoxy-4-(prop-2-en-1-yl)phenyl formate
InChI IdentifierInChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3,5-8H,1,4H2,2H3
InChI KeyJUTKIGGQRLHTJN-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC=O)C=CC(CC=C)=C1
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
Classification
Description belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 68.74%; H 6.29%; O 24.97%DFC
Melting PointNot Available
Boiling PointBp 270°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-1900000000-7e1923d97b997bacb467View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-eac704451b42d1abc1f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-2900000000-468c3c148a0744c2e4a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lv-8900000000-0cdc4b5f3ee8a17ac10bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-038726776888bd320d3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-6fbe4e556bdc9ef28319View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-a91be486daca0d765962View in MoNA
ChemSpider ID23220
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24835
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37877
CRC / DFC (Dictionary of Food Compounds) IDHDW90-Y:KVX28-T
EAFUS ID1329
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1023531
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
warm
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orris
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference