Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:50 UTC
Primary IDFDB015093
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha,alpha-Dimethylphenethyl formate
Descriptionalpha,alpha-Dimethylphenethyl formate, also known as a,a-dimethylphenethyl formic acid, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. alpha,alpha-Dimethylphenethyl formate is a dry, green, and herbal tasting compound. Based on a literature review very few articles have been published on alpha,alpha-Dimethylphenethyl formate.
CAS Number10058-43-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.059 g/LALOGPS
logP3.16ALOGPS
logP2.58ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.35 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O2
IUPAC name2-methyl-1-phenylpropan-2-yl formate
InChI IdentifierInChI=1S/C11H14O2/c1-11(2,13-9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI KeyCFSCYYFRHIBXMS-UHFFFAOYSA-N
Isomeric SMILESCC(C)(CC1=CC=CC=C1)OC=O
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
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
  • 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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha,alpha-Dimethylphenethyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-45b9bc24b730ad1324d1Spectrum
Predicted GC-MSalpha,alpha-Dimethylphenethyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-1900000000-18595c18d058cbcf3f792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-4f6a4bae54cc3d10f1c72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9800000000-03c22e395bf5685a0d822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-5123d086df4bf1c243602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-3808efcf2744cc1d23762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-16d92fee62d57ee33d082016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-7900000000-f85494eba0474d1398212021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-f4e0ca1ae575a62e62102021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-0b7c5e8ddbce6ca63b942021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-0016963ddcc53035eba32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9300000000-4de9d168174dc8f28b332021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-61123acde3c5a01305172021-09-25View Spectrum
NMRNot Available
ChemSpider ID55386
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61464
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36235
CRC / DFC (Dictionary of Food Compounds) IDDDJ57-O:JYC52-F
EAFUS ID1024
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020861
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference