Record Information
Version1.0
Creation date2010-04-08 22:11:39 UTC
Update date2018-05-29 01:16:51 UTC
Primary IDFDB015098
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 4-tert-butylphenylacetate
DescriptionMethyl 4-tert-butylphenylacetate, also known as fema 2690, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Methyl 4-tert-butylphenylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 4-tert-butylphenylacetate is a fruity, honey, and hyacinth tasting compound.
CAS Number3549-23-3
Structure
Thumb
Synonyms
SynonymSource
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
Methyl 4-tert-butylphenylacetatebiospider
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H18O2
IUPAC namemethyl 2-(4-tert-butylphenyl)acetate
InChI IdentifierInChI=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
Isomeric SMILESCOC(=O)CC1=CC=C(C=C1)C(C)(C)C
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
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
  • 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
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.69%; H 8.79%; O 15.51%DFC
Melting PointNot Available
Boiling PointBp2.5 106°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1900000000-6b418aed0eecb8d95d46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0960000000-f4afc89367e0f9f68a06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0950000000-0324057687c47dcf96c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-1900000000-a11415551f2ca389a7baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0490000000-859202ea758240e085cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-0980000000-b7706fc9f5c170dc8ebaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-0900000000-27b4170956f2b1e1db5eView in MoNA
ChemSpider ID526437
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID605629
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36240
CRC / DFC (Dictionary of Food Compounds) IDJXY30-W:JYC59-M
EAFUS ID2498
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028501
SuperScent ID605629
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
hyacinth
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
waxy
  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.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  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