ALPHA-ISOBUTYLPHENETHYL ALCOHOL (CHEM004680)

Record Information
Version1.0
Creation Date2016-05-19 01:53:35 UTC
Update Date2026-08-18 19:43:50 UTC
Accession NumberCHEM004680
Identification
Common NameALPHA-ISOBUTYLPHENETHYL ALCOHOL
ClassSmall Molecule
Description
(±)-4-Methyl-1-phenyl-2-pentanol is a flavouring ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methylpropyl benzyl carbinolHMDB
2-Pentanol, 4-methyl-1-phenylHMDB
4-Methyl-1-phenylpentan-2-olHMDB
a-(2-Methylpropyl)benzeneethanol, 9ciHMDB
alpha-(2-Methylpropyl)-benzeneethanolHMDB
alpha-(2-Methylpropyl)benzeneethanolHMDB
alpha-Isobutyl-phenethyl alcoholHMDB
alpha-Isobutylphenethyl alcoholHMDB
Benzylisoamyl alcoholHMDB
BenzylisobutylcarbinolHMDB
FEMA 2208HMDB
iso-Butyl benzyl carbinolHMDB
Isobutyl benzyl carbinolHMDB
IsobutylbenzylcarbinolHMDB
FEMA-2208MeSH, HMDB
Chemical FormulaC12H18O
Average Molecular Mass178.271 g/mol
Monoisotopic Mass178.136 g/mol
CAS Registry Number7779-78-4
IUPAC Name4-methyl-1-phenylpentan-2-ol
Traditional Name4-methyl-1-phenylpentan-2-ol
SMILESCC(C)CC(O)CC1=CC=CC=C1
InChI IdentifierInChI=1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
InChI KeyIUADYGVMSDKSMB-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP3.27ALOGPS
logP3.17ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)15.15ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.72 m³·mol⁻¹ChemAxon
Polarizability21.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031568
FooDB IDFDB008184
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID56412
ChEBI IDNot Available
PubChem Compound ID62661
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.