Record Information
Version1.0
Creation date2010-04-08 22:08:56 UTC
Update date2018-05-28 23:26:43 UTC
Primary IDFDB010071
Secondary Accession Numbers
  • FDB008251
Chemical Information
FooDB Name4-Phenyl-2-butyl acetate
DescriptionIt is used as a food additive .
CAS Number59960-25-7
Structure
Thumb
Synonyms
SynonymSource
4-Phenyl-2-butyl acetic acidGenerator
1-Phenyl-3-acetoxybutaneHMDB
4-Phenyl-2-butanol acetateHMDB
4-Phenylbut-2-yl acetateHMDB
alpha-Methylbenzenepropanol acetateHMDB
Benzenepropanol, alpha-methyl-, 1-acetateHMDB
Benzenepropanol, alpha-methyl-, acetateHMDB
FEMA 2882HMDB
4-Phenylbutan-2-yl acetic acidGenerator
1-Methyl-3-phenylpropyl acetatebiospider
CH3C(O)OCH(CH3)CH2CH2C6H5biospider
Phenylpropanol, α-methyl, acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.029 g/LALOGPS
logP3.33ALOGPS
logP2.8ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.8 m³·mol⁻¹ChemAxon
Polarizability22.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O2
IUPAC name4-phenylbutan-2-yl acetate
InChI IdentifierInChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChI KeyIVEWTAOGAGBQGG-UHFFFAOYSA-N
Isomeric SMILESCC(CCC1=CC=CC=C1)OC(C)=O
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
Classification
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-935729d0e458a3846799View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-e51a499abaff460bcbcaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-4900000000-040aea88b741a724e65fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9500000000-d76ccebf9e1737fcbc5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-5b5558ea711e10667259View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-5900000000-9ed446d629eb19ba4a48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-31bca4c8added25cf10eView in MoNA
ChemSpider ID55437
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61517
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31614
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3000
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference