Record Information
Version1.0
Creation date2010-04-08 22:08:04 UTC
Update date2018-05-28 23:18:25 UTC
Primary IDFDB008397
Secondary Accession Numbers
  • FDB008398
Chemical Information
FooDB Name3-Methyl-1-phenyl-3-pentanol
DescriptionIt is used as a food additive .
CAS Number10415-87-9
Structure
Thumb
Synonyms
SynonymSource
a-Ethyl-a-methylbenzenepropanoldb_source
Benzenepropanol, α-ethyl-α-methyl-biospider
Ethylmethylphenethylcarbinoldb_source
FEMA 2883db_source
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP3.45ALOGPS
logP3.16ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)15.06ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.81 m³·mol⁻¹ChemAxon
Polarizability21.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H18O
IUPAC name3-methyl-1-phenylpentan-3-ol
InChI IdentifierInChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3
InChI KeyAEJRTNBCFUOSEM-UHFFFAOYSA-N
Isomeric SMILESCCC(C)(O)CCC1=CC=CC=C1
Average Molecular Weight178.2707
Monoisotopic Molecular Weight178.135765198
Classification
ClassificationNot classified
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methyl-1-phenyl-3-pentanol, non-derivatized, GC-MS Spectrumsplash10-006x-9400000000-d1d3d5961d99b1b39b86Spectrum
GC-MS3-Methyl-1-phenyl-3-pentanol, non-derivatized, GC-MS Spectrumsplash10-006x-9400000000-d1d3d5961d99b1b39b86Spectrum
Predicted GC-MS3-Methyl-1-phenyl-3-pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-92fe3afd252cb7649c49Spectrum
Predicted GC-MS3-Methyl-1-phenyl-3-pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0076-9420000000-d1490a177ca88944c6c3Spectrum
Predicted GC-MS3-Methyl-1-phenyl-3-pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Methyl-1-phenyl-3-pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-2900000000-e21e49a7a9e9dfd918a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06tf-9600000000-aec5d7c091c5ce0dd6662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-a6fc8a67d06ef28361512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-6b18c0a186fa8aa9764c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0900000000-afae7f68984e27fa50ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cnl-9400000000-e745a15b5a77725fd13c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-1c420c1b8167732abdd02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054o-9800000000-0c37fffb2ce0e2a5c34d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9100000000-4f44e40fa24a918554562021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9300000000-1eeb8798672819b2e6ce2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9600000000-f66754af14d509f2a7682021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9200000000-74c4616f88c3da51d2e92021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDHQ14-K:DHQ14-K
EAFUS ID3007
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001881
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
sweet
  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.
cayloxol
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lilac
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anisic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  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.
peony
  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