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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:17:39 UTC
Update Date2023-02-21 17:25:20 UTC
HMDB IDHMDB0036240
Secondary Accession Numbers
  • HMDB36240
Metabolite Identification
Common NameMethyl 4-tert-butylphenylacetate
DescriptionMethyl 4-tert-butylphenylacetate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Methyl 4-tert-butylphenylacetate is a fruity, honey, and hyacinth tasting compound. Based on a literature review very few articles have been published on Methyl 4-tert-butylphenylacetate.
Structure
Data?1677000320
Synonyms
ValueSource
Methyl 4-tert-butylphenylacetic acidGenerator
Acetic acid, (P-tert-butylphenyl)-, methyl esterHMDB
Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl esterHMDB
FEMA 2690HMDB
Methyl 4-(1,1-dimethylethyl)benzeneacetateHMDB
Methyl P-tert-butylphenylacetateHMDB
Methyl 2-(4-tert-butylphenyl)acetic acidGenerator
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Namemethyl 2-(4-tert-butylphenyl)acetate
Traditional Namemethyl 2-(4-tert-butylphenyl)acetate
CAS Registry Number3549-23-3
SMILES
COC(=O)CC1=CC=C(C=C1)C(C)(C)C
InChI Identifier
InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
InChI KeyHXVTYMWVMVKVTF-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
  • Methyl 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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point106.00 to 107.00 °C. @ 2.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.654 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP4.15ALOGPS
logP3.3ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.8 m³·mol⁻¹ChemAxon
Polarizability23.87 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]+150.24531661259
DarkChem[M-H]-150.14531661259
DeepCCS[M+H]+154.24630932474
DeepCCS[M-H]-151.8630932474
DeepCCS[M-2H]-184.88230932474
DeepCCS[M+Na]+160.31130932474
AllCCS[M+H]+145.532859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+149.232859911
AllCCS[M+Na]+150.332859911
AllCCS[M-H]-151.032859911
AllCCS[M+Na-2H]-151.732859911
AllCCS[M+HCOO]-152.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 4-tert-butylphenylacetateCOC(=O)CC1=CC=C(C=C1)C(C)(C)C2006.4Standard polar33892256
Methyl 4-tert-butylphenylacetateCOC(=O)CC1=CC=C(C=C1)C(C)(C)C1427.5Standard non polar33892256
Methyl 4-tert-butylphenylacetateCOC(=O)CC1=CC=C(C=C1)C(C)(C)C1526.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 4-tert-butylphenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1900000000-6b418aed0eecb8d95d462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 4-tert-butylphenylacetate 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 - Methyl 4-tert-butylphenylacetate 10V, Positive-QTOFsplash10-056r-0960000000-f4afc89367e0f9f68a062016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 20V, Positive-QTOFsplash10-056r-0950000000-0324057687c47dcf96c42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 40V, Positive-QTOFsplash10-056r-1900000000-a11415551f2ca389a7ba2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 10V, Negative-QTOFsplash10-0a4i-0490000000-859202ea758240e085cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 20V, Negative-QTOFsplash10-0ab9-0980000000-b7706fc9f5c170dc8eba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 40V, Negative-QTOFsplash10-05fr-0900000000-27b4170956f2b1e1db5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 10V, Negative-QTOFsplash10-0a4i-0490000000-2aa4db11ffc0e38e9ae62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 20V, Negative-QTOFsplash10-0002-0910000000-636199144c4fb77e1a8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 40V, Negative-QTOFsplash10-0002-1900000000-6e316456769f7fe3ee302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 10V, Positive-QTOFsplash10-0a4i-0690000000-868892d34bd5bd788de12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 20V, Positive-QTOFsplash10-0a4m-6910000000-1769b4f3f321e545e8ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 40V, Positive-QTOFsplash10-0pb9-9200000000-fa8181cbe0061482aeed2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB015098
KNApSAcK IDNot Available
Chemspider ID526437
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound605629
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028501
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.. .