Record Information
Version1.0
Creation date2010-04-08 22:10:30 UTC
Update date2015-07-20 22:55:57 UTC
Primary IDFDB013068
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Acetoxy-3-methyl-1-phenylbutane
Description2-Methyl-4-phenylbutan-2-yl acetate, also known as 2-methyl-4-phenylbutan-2-yl acetate or 2-methyl-4-phenylbutan-2-yl 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. 2-Methyl-4-phenylbutan-2-yl acetate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-4-phenylbutan-2-yl acetate is a sweet, balsam, and deep.
CAS Number103-07-1
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-4-phenylbutan-2-yl acetic acidGenerator
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
2-Methyl-4-phenyl-2-butyl 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
3-Acetoxy-3-methyl-1-phenylbutanedb_source
Alpha,alpha-dimethylbenzenepropanol acetatebiospider
Alpha,alpha-dimethylbenzenepropyl acetatebiospider
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H18O2
IUPAC name2-methyl-4-phenylbutan-2-yl acetate
InChI IdentifierInChI=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
Isomeric SMILESCC(=O)OC(C)(C)CCC1=CC=CC=C1
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
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
Disposition

Biological location:

Source:

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 PointBp 275°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2020 0.98DFC
Refractive Indexn20D 1.4890DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9600000000-3b359589af1982a1b9a8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9600000000-3b359589af1982a1b9a8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-c06e5b2912669be5d7f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-3960000000-55e0457946353a942714View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-5900000000-376f7ba98cd9cb74bc84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-7639267787f62d7cc317View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3980000000-62811dbae5835343bf1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-7920000000-28d75a5f34f5b8e9b948View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9600000000-35c95fab194dcb1c7df0View in MoNA
ChemSpider ID7351
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7633
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34556
CRC / DFC (Dictionary of Food Compounds) IDDNB87-B:HOC63-V
EAFUS ID2461
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024591
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
Flavours
FlavorCitations
deep
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
narcissus
  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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  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