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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:53:22 UTC
Update Date2022-03-07 02:55:26 UTC
HMDB IDHMDB0037640
Secondary Accession Numbers
  • HMDB37640
Metabolite Identification
Common Name2-Methyl-4-phenyl-2-butyl 2-methylpropanoate
Description2-Methyl-4-phenyl-2-butyl 2-methylpropanoate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate is a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate.
Structure
Data?1563863064
Synonyms
ValueSource
2-Methyl-4-phenyl-2-butyl 2-methylpropanoic acidGenerator
1,1-Dimethyl-3-phenylpropyl 2-methylpropanoateHMDB
1,1-Dimethyl-3-phenylpropyl isobutyrateHMDB
2-Methyl-4-phenyl-2-butyl isobutyrateHMDB
Dimethyl phenethyl carbinyl isobutyrateHMDB
Dimethyl(phenylethyl)carbinyl isobutyrateHMDB
Dimethylphenyl ethylcarbinyl isobutyrateHMDB
Dmpec 2-methylpropanoateHMDB
Dmpec isobutyrateHMDB
FEMA 2736HMDB
Isobutyric acid, 1,1-dimethyl-3-phenylpropyl esterHMDB
Phenylethyl dimethyl carbinyl isobutyrateHMDB
2-Methyl-4-phenylbutan-2-yl 2-methylpropanoic acidGenerator
Chemical FormulaC15H22O2
Average Molecular Weight234.334
Monoisotopic Molecular Weight234.161979948
IUPAC Name2-methyl-4-phenylbutan-2-yl 2-methylpropanoate
Traditional Name2-methyl-4-phenylbutan-2-yl 2-methylpropanoate
CAS Registry Number10031-71-7
SMILES
CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChI KeyWCEXWNUHYPYHDN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • 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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point250.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.11 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.474 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0045 g/LALOGPS
logP4.61ALOGPS
logP4.32ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity69.64 m³·mol⁻¹ChemAxon
Polarizability27.71 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]+154.76431661259
DarkChem[M-H]-153.88131661259
DeepCCS[M+H]+158.92830932474
DeepCCS[M-H]-156.5730932474
DeepCCS[M-2H]-189.46530932474
DeepCCS[M+Na]+165.02230932474
AllCCS[M+H]+155.432859911
AllCCS[M+H-H2O]+151.732859911
AllCCS[M+NH4]+158.832859911
AllCCS[M+Na]+159.832859911
AllCCS[M-H]-161.632859911
AllCCS[M+Na-2H]-162.132859911
AllCCS[M+HCOO]-162.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-phenyl-2-butyl 2-methylpropanoateCC(C)C(=O)OC(C)(C)CCC1=CC=CC=C12002.2Standard polar33892256
2-Methyl-4-phenyl-2-butyl 2-methylpropanoateCC(C)C(=O)OC(C)(C)CCC1=CC=CC=C11479.1Standard non polar33892256
2-Methyl-4-phenyl-2-butyl 2-methylpropanoateCC(C)C(=O)OC(C)(C)CCC1=CC=CC=C11542.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate EI-B (Non-derivatized)splash10-000x-9600000000-9768ee774beb04d68f952017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate EI-B (Non-derivatized)splash10-000x-9600000000-9768ee774beb04d68f952018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-11e3b38d42fa2b4f0f502017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 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-4-phenyl-2-butyl 2-methylpropanoate 10V, Positive-QTOFsplash10-000j-8890000000-bbb417232562c0b253bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 20V, Positive-QTOFsplash10-0005-9800000000-36a12cc0c47110412d472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0006-9100000000-eb407912cb852c0b589d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 10V, Negative-QTOFsplash10-001i-2590000000-13f399eb1180fc349b812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 20V, Negative-QTOFsplash10-0019-9440000000-08e6305865ccd7ac7b842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000j-9400000000-4189604b635e2e0c7c792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 10V, Negative-QTOFsplash10-0002-0900000000-7ce85186c26605675bd42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9000000000-951885fa2f0018a3b1aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 40V, Negative-QTOFsplash10-002v-9600000000-94516a36c03a8432ac142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0006-9300000000-f3f7790b85714d155c922021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 20V, Positive-QTOFsplash10-0006-9600000000-e09e3457b0482b5c06052021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0006-9700000000-855d41d9c3258e6391ba2021-09-23Wishart 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 IDFDB016756
KNApSAcK IDNot Available
Chemspider ID55370
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61446
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032921
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.. .