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Showing Compound Benzyl trans-2-methyl-2-butenoate (FDB009018)

Record Information
Version1.0
Creation date2010-04-08 22:08:22 UTC
Update date2018-05-28 23:20:55 UTC
Primary IDFDB009018
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzyl trans-2-methyl-2-butenoate
DescriptionBenzyl trans-2-methyl-2-butenoate, also known as (e)-phenylmethyl 2-methyl-2-butenoate or benzyl 2-methylcrotonate, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl trans-2-methyl-2-butenoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl trans-2-methyl-2-butenoate is a balsamic, earthy, and mushroom tasting compound.
CAS Number37526-88-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Benzyl trans-2-methyl-2-butenoic acidGenerator
(e)-Phenylmethyl 2-methyl-2-butenoateHMDB
2-Butenoic acid, 2-methyl-, phenylmethyl esterHMDB
2-Methyl-phenylmethyl ester(2E)-2-butenoic acidHMDB
Benzyl 2-methyl-2-butenoateHMDB
Benzyl 2-methylcrotonateHMDB
Benzyl trans-2,3-dimethylacrylateHMDB
Benzyl trans-2-methylcrotonateHMDB
p-NonylanilineHMDB
Benzyl (2E)-2-methylbut-2-enoic acidGenerator
2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-biospider
2-Methyl-phenylmethyl ester(2e)-2-butenoic acidHMDB
P-nonylanilinebiospider
Phenylmethyl 2-methyl-2-butenoate, (E)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.35ALOGPS
logP3.42ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.7 m³·mol⁻¹ChemAxon
Polarizability21.44 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H14O2
IUPAC namebenzyl (2E)-2-methylbut-2-enoate
InChI IdentifierInChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+
InChI KeyQRGSTISKDZCDHV-XCVCLJGOSA-N
Isomeric SMILESC\C=C(/C)C(=O)OCC1=CC=CC=C1
Average Molecular Weight190.2384
Monoisotopic Molecular Weight190.099379692
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
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 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 DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9100000000-3d3ab2aee6e33e3a2795View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9100000000-3d3ab2aee6e33e3a2795View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-f01d715b91a3ffcc681fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9800000000-61a66ae83f08b7f7d478View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-126b32aff155e77452b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-a3ede86c369e0236506dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-29512c400de808d38199View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053j-9300000000-170016f4930d7367594eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9000000000-a9db08ce7da135951c60View in MoNA
ChemSpider ID219025
ChEMBL IDCHEMBL3186295
KEGG Compound IDNot Available
Pubchem Compound ID250096
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32177
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID329
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1011841
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
balsamic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  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