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Showing Compound 2-Methyl-1-phenyl-2-propanyl butyrate (FDB019940)

Record Information
Version1.0
Creation date2010-04-08 22:14:41 UTC
Update date2015-07-21 06:40:34 UTC
Primary IDFDB019940
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-1-phenyl-2-propanyl butyrate
Description2-Methyl-1-phenyl-2-propanyl butyrate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Methyl-1-phenyl-2-propanyl butyrate is a floral, fruity, and green tasting compound. Based on a literature review very few articles have been published on 2-Methyl-1-phenyl-2-propanyl butyrate.
CAS Number10094-34-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methyl-1-phenyl-2-propanyl butyric acidGenerator
1,1-Dimethyl-2-phenylethyl butanoateHMDB
1,1-Dimethyl-2-phenylethyl butyrateHMDB
2-Benzyl-2-propyl butyrateHMDB
alpha,alpha-Dimethylphenethyl alcohol, butyrateHMDB
alpha,alpha-Dimethylphenethyl butyrateHMDB
Benzyl dimethyl carbinyl butyrateHMDB
Benzyl dimethylcarbinyl butyrateHMDB
Benzyl dimethylcarbinyl N-butyrateHMDB
Butanoic acid, 1,1-dimethyl-2-phenylethyl esterHMDB
Butyric acid, alpha,alpha-dimethylphenethyl esterHMDB
Dimethyl benzyl carbinyl butyrateHMDB
Dimethyl benzyl carbinyl N-butyrateHMDB
Dimethylbenzylcarbinyl butyrateHMDB
DMBC ButyrateHMDB
FEMA 2394HMDB
2-Methyl-1-phenylpropan-2-yl butanoic acidGenerator
α,α-Dimethylphenethyl alcohol, butyratebiospider
α,α-Dimethylphenethyl butyratebiospider
alpha,alpha-dimethylphenethyl butyratebiospider
Benzyl dimethylcarbinyl n-butyratebiospider
Butyric acid, α,α-dimethylphenethyl esterbiospider
Dimethyl benzyl carbinyl n-butyratebiospider
DMBC butyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.23ALOGPS
logP3.78ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity65.07 m³·mol⁻¹ChemAxon
Polarizability25.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H20O2
IUPAC name2-methyl-1-phenylpropan-2-yl butanoate
InChI IdentifierInChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChI KeySHSGYHAHMQLYRB-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OC(C)(C)CC1=CC=CC=C1
Average Molecular Weight220.3074
Monoisotopic Molecular Weight220.146329884
Classification
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Fatty acid ester
  • Fatty acyl
  • 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:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.33%; H 9.15%; O 14.52%DFC
Melting PointNot Available
Boiling PointBp3 96°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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methyl-1-phenyl-2-propanyl butyrate, non-derivatized, GC-MS Spectrumsplash10-00dl-9200000000-c7d5914837406e6d5d1eSpectrum
GC-MS2-Methyl-1-phenyl-2-propanyl butyrate, non-derivatized, GC-MS Spectrumsplash10-00dl-9200000000-c7d5914837406e6d5d1eSpectrum
Predicted GC-MS2-Methyl-1-phenyl-2-propanyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-0b7838efa8ac29639c55Spectrum
Predicted GC-MS2-Methyl-1-phenyl-2-propanyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-6980000000-ae35d4b28557f8a12c9a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-7900000000-3b2e22eb2f46e9f85d512016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9400000000-4a384a6854631cf9f76f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-5890000000-17b9080616cb4230656d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kk-9820000000-cba7cde061ad0e81886f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9700000000-5067a03971f26b85186a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-7900000000-19b079995e7b2dbd88742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-164fe499ddd4b243f55b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-6d7509e38c69d9880c662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1590000000-fc4b01190f42d60bd91b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06a3-9300000000-665b1465132e686f802a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9300000000-b05020b13eb05e50a8dd2021-09-22View Spectrum
NMRNot Available
ChemSpider ID23294
ChEMBL IDCHEMBL3187337
KEGG Compound IDNot Available
Pubchem Compound ID24915
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40226
CRC / DFC (Dictionary of Food Compounds) IDDDJ57-O:MGX66-Y
EAFUS ID1023
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020531
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
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
prune
  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