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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:25:52 UTC
Update Date2022-03-07 02:54:09 UTC
HMDB IDHMDB0034556
Secondary Accession Numbers
  • HMDB34556
Metabolite Identification
Common Name3-Acetoxy-3-methyl-1-phenylbutane
Description3-Acetoxy-3-methyl-1-phenylbutane, also known as 2-methyl-4-phenyl-2-butyl acetate, 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. 3-Acetoxy-3-methyl-1-phenylbutane is a sweet, balsam, and deep tasting compound. Based on a literature review very few articles have been published on 3-Acetoxy-3-methyl-1-phenylbutane.
Structure
Data?1563862581
Synonyms
ValueSource
2-Methyl-4-phenyl-2-butyl acetateMeSH
1,1-Dimethyl-3-phenylpropan-1-yl acetateHMDB
1,1-Dimethyl-3-phenylpropyl acetateHMDB
2-Butanol, 2-methyl-4-phenyl-, acetateHMDB
2-Methyl-4-phenyl-2-butanyl acetateHMDB
Acetic acid, (1,1-dimethyl-3-phenylpropyl) esterHMDB
alpha,alpha-Dimethylbenzenepropanol acetateHMDB
alpha,alpha-Dimethylbenzenepropyl acetateHMDB
Benzenepropanol, alpha,alpha-dimethyl-, 1-acetateHMDB
Benzenepropanol, alpha,alpha-dimethyl-, acetateHMDB
CentifoliaHMDB
Dimethyl phenethyl carbinyl acetateHMDB
Dimethylphenethylcarbinyl acetateHMDB
Dimethylphenylethylcarbinyl acetateHMDB
Dmpec acetateHMDB
FEMA 2735HMDB
Phenyl-tert-amyl acetateHMDB
Phenylethyl dimethyl carbinyl acetateHMDB
2-Methyl-4-phenylbutan-2-yl acetic acidGenerator
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Name2-methyl-4-phenylbutan-2-yl acetate
Traditional Name2-methyl-4-phenylbutan-2-yl acetate
CAS Registry Number103-07-1
SMILES
CC(=O)OC(C)(C)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChI KeyZXFNOEJFYLQUSB-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point243.00 to 244.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility17.74 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.611 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP3.81ALOGPS
logP3.08ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.44 m³·mol⁻¹ChemAxon
Polarizability23.79 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]+147.33231661259
DarkChem[M-H]-143.26131661259
DeepCCS[M+H]+144.06530932474
DeepCCS[M-H]-141.67630932474
DeepCCS[M-2H]-176.59730932474
DeepCCS[M+Na]+151.19730932474
AllCCS[M+H]+146.832859911
AllCCS[M+H-H2O]+142.832859911
AllCCS[M+NH4]+150.532859911
AllCCS[M+Na]+151.632859911
AllCCS[M-H]-151.632859911
AllCCS[M+Na-2H]-152.332859911
AllCCS[M+HCOO]-153.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Acetoxy-3-methyl-1-phenylbutaneCC(=O)OC(C)(C)CCC1=CC=CC=C12011.8Standard polar33892256
3-Acetoxy-3-methyl-1-phenylbutaneCC(=O)OC(C)(C)CCC1=CC=CC=C11385.9Standard non polar33892256
3-Acetoxy-3-methyl-1-phenylbutaneCC(=O)OC(C)(C)CCC1=CC=CC=C11421.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane EI-B (Non-derivatized)splash10-000x-9600000000-3b359589af1982a1b9a82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane EI-B (Non-derivatized)splash10-000x-9600000000-3b359589af1982a1b9a82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-c06e5b2912669be5d7f62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 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 - 3-Acetoxy-3-methyl-1-phenylbutane 10V, Positive-QTOFsplash10-0a4j-3960000000-55e0457946353a9427142016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 20V, Positive-QTOFsplash10-0002-5900000000-376f7ba98cd9cb74bc842016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 40V, Positive-QTOFsplash10-0006-9300000000-7639267787f62d7cc3172016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 10V, Negative-QTOFsplash10-0a4i-3980000000-62811dbae5835343bf1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 20V, Negative-QTOFsplash10-0bt9-7920000000-28d75a5f34f5b8e9b9482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 40V, Negative-QTOFsplash10-0a4j-9600000000-35c95fab194dcb1c7df02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 10V, Negative-QTOFsplash10-0002-0900000000-0871bcd8fde1a25981482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 20V, Negative-QTOFsplash10-0a4i-9500000000-953968108a43719be2962021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 40V, Negative-QTOFsplash10-0a4s-9400000000-f4b89447893883f342a52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 10V, Positive-QTOFsplash10-0006-9400000000-11a143327461c02516532021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 20V, Positive-QTOFsplash10-00kf-9400000000-9953168b74f3665c1ed72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 40V, Positive-QTOFsplash10-054o-9800000000-e08da1e526f27109dcff2021-09-25Wishart 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 IDFDB013068
KNApSAcK IDNot Available
Chemspider ID7351
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7633
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024591
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.. .