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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:45:47 UTC
Update Date2022-03-07 02:56:31 UTC
HMDB IDHMDB0040226
Secondary Accession Numbers
  • HMDB40226
Metabolite Identification
Common 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.
Structure
Data?1563863509
Synonyms
ValueSource
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
Chemical FormulaC14H20O2
Average Molecular Weight220.3074
Monoisotopic Molecular Weight220.146329884
IUPAC Name2-methyl-1-phenylpropan-2-yl butanoate
Traditional Name2-methyl-1-phenylpropan-2-yl butanoate
CAS Registry Number10094-34-5
SMILES
CCCC(=O)OC(C)(C)CC1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point253.00 to 255.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.082 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.40131661259
DarkChem[M-H]-151.51831661259
DeepCCS[M+H]+152.90430932474
DeepCCS[M-H]-150.54630932474
DeepCCS[M-2H]-183.96930932474
DeepCCS[M+Na]+159.00230932474
AllCCS[M+H]+153.032859911
AllCCS[M+H-H2O]+149.232859911
AllCCS[M+NH4]+156.532859911
AllCCS[M+Na]+157.532859911
AllCCS[M-H]-157.032859911
AllCCS[M+Na-2H]-157.732859911
AllCCS[M+HCOO]-158.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-phenyl-2-propanyl butyrateCCCC(=O)OC(C)(C)CC1=CC=CC=C12035.5Standard polar33892256
2-Methyl-1-phenyl-2-propanyl butyrateCCCC(=O)OC(C)(C)CC1=CC=CC=C11484.2Standard non polar33892256
2-Methyl-1-phenyl-2-propanyl butyrateCCCC(=O)OC(C)(C)CC1=CC=CC=C11475.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate EI-B (Non-derivatized)splash10-00dl-9200000000-c7d5914837406e6d5d1e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate EI-B (Non-derivatized)splash10-00dl-9200000000-c7d5914837406e6d5d1e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-0b7838efa8ac29639c552017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 10V, Positive-QTOFsplash10-00e9-6980000000-ae35d4b28557f8a12c9a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 20V, Positive-QTOFsplash10-001i-7900000000-3b2e22eb2f46e9f85d512016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 40V, Positive-QTOFsplash10-001l-9400000000-4a384a6854631cf9f76f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 10V, Negative-QTOFsplash10-014i-5890000000-17b9080616cb4230656d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 20V, Negative-QTOFsplash10-00kk-9820000000-cba7cde061ad0e81886f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 40V, Negative-QTOFsplash10-001l-9700000000-5067a03971f26b85186a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 10V, Positive-QTOFsplash10-001l-7900000000-19b079995e7b2dbd88742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 20V, Positive-QTOFsplash10-0006-9200000000-164fe499ddd4b243f55b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 40V, Positive-QTOFsplash10-0006-9100000000-6d7509e38c69d9880c662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 10V, Negative-QTOFsplash10-014i-1590000000-fc4b01190f42d60bd91b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 20V, Negative-QTOFsplash10-06a3-9300000000-665b1465132e686f802a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanyl butyrate 40V, Negative-QTOFsplash10-0aou-9300000000-b05020b13eb05e50a8dd2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019940
KNApSAcK IDNot Available
Chemspider ID23294
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24915
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1020532
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .