Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:08:08 UTC
Update date2015-07-20 22:23:32 UTC
Primary IDFDB008550
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-4-phenyl-2-butanol
DescriptionFlavouring ingredient
CAS Number103-05-9
Structure
Thumb
Synonyms
SynonymSource
1, 1-Dimethyl-3-phenyl-1-propanolHMDB
1,1-Dimethyl-3-phenyl-1-propanolHMDB
1,1-Dimethyl-3-phenylpropanolHMDB
1,1-Dimethyl-3-phenylpropyl alcoholHMDB
1-Propanol, 1,1-dimethyl-3-phenyl- (8ci)HMDB
2-(2-Phenylethyl)-2-propanolHMDB
2-Phenethyl-2-propanolHMDB
a,a-Dimethylbenzenepropanol, 9ciHMDB
alpha,alpha-Dimethyl-benzenepropanolHMDB
alpha,alpha-Dimethyl-gamma-phenylpropyl alcoholHMDB
alpha,alpha-DimethylbenzenepropanolHMDB
Benzyl-t-butanolHMDB
Benzyl-tert-butanolHMDB
Dimethyl phenylethyl carbinolHMDB
DimethylphenethylcarbinolHMDB
Dimethylphenylethyl carbinolHMDB
DimethylphenylethylcarbinolHMDB
FEMA 3629HMDB
Imethyl phenyl ethyl carbinolHMDB
Phenethyl dimethyl carbinolHMDB
Phenylethyl dimethyl carbinolHMDB
2-Methyl-4-phenyl-2-butanolMeSH
2-Methyl-4-phenylbutan-2-olHMDB
α,α-dimethyl-α,α-dimethyl-biospider
1-Propanol, 1,1-dimethyl-3-phenyl-biospider
1-Propanol, 1,1-dimethyl-3-phenyl- (8CI)biospider
2-Butanol, 2-methyl-4-phenyl-biospider
2-methyl-4-phenylbutan-2-olbiospider
3-Phenylpropanol, 1,1-dimethyl-biospider
a,a-Dimethylbenzenepropanol, 9CIdb_source
Alpha,alpha-dimethyl-gamma-phenylpropyl alcoholbiospider
Alpha,alpha-dimethylbenzenepropanolbiospider
Benzenepropanol, alpha,alpha-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP2.9ALOGPS
logP2.64ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)15.39ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.29 m³·mol⁻¹ChemAxon
Polarizability19.67 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H16O
IUPAC name2-methyl-4-phenylbutan-2-ol
InChI IdentifierInChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChI KeyYXVSKJDFNJFXAJ-UHFFFAOYSA-N
Isomeric SMILESCC(C)(O)CCC1=CC=CC=C1
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
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
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.44%; H 9.82%; O 9.74%DFC
Melting PointMp 29-30°DFC
Boiling PointBp3 71-94°DFC
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 Indexn21D 1.5077DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0537-9500000000-ad1fba1549481a617c70View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0537-9500000000-ad1fba1549481a617c70View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9100000000-502668bce8d9ebf30477View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9310000000-a23babc740544f5d587fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-c66c402ded7d57ff65cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-5900000000-d9db5c16acf4303033d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-da5a870ab17e7d868a4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-6dd5c45b346ed540c18dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0900000000-e6894bcb650193222138View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05bb-6900000000-433f8c3c423d56d760a8View in MoNA
ChemSpider ID7350
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7632
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31866
CRC / DFC (Dictionary of Food Compounds) IDDNB87-B:DNB87-B
EAFUS ID2459
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1016711
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
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  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.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
linalool
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
violet
  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