Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2018-05-28 23:17:08 UTC
Primary IDFDB008184
Secondary Accession Numbers
  • FDB008185
Chemical Information
FooDB Name4-Methyl-1-phenyl-2-pentanol
DescriptionIt is used as a food additive .
CAS Number7779-78-4
Structure
Thumb
Synonyms
SynonymSource
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-2208HMDB
a-(2-Methylpropyl)benzeneethanol, 9CIdb_source
Alpha-isobutylphenethyl alcoholbiospider
Benzeneethanol, alpha-(2-methylpropyl)-biospider
Phenethyl alcohol, alpha-isobutyl-biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H18O
IUPAC name4-methyl-1-phenylpentan-2-ol
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
Isomeric SMILESCC(C)CC(O)CC1=CC=CC=C1
Average Molecular Weight178.2707
Monoisotopic Molecular Weight178.135765198
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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 CompositionC 80.85%; H 10.18%; O 8.97%DFC
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-546988c3bfc7f11c1acbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-546988c3bfc7f11c1acbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-a2c624314566da4ec335View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9210000000-a587d383152e2323ae18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-1900000000-3d6cc4841c5d28f4ffaeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i3-9700000000-79c6ff0971336fc382f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-053357e76d52d027f523View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-dd82739459bfac9f6bc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-4900000000-15cca02f980a168e8a4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-61af5e889ceefbe6504eView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62661
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDDJ04-W:DDJ04-W
EAFUS ID135
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1013741
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
celery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  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