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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:49 UTC
Update Date2019-07-23 06:11:23 UTC
HMDB IDHMDB0032619
Secondary Accession Numbers
  • HMDB32619
Metabolite Identification
Common Name1-Phenylethanol
Description(±)-1-Phenylethanol is a flavouring agent
Structure
Data?1563862283
Synonyms
ValueSource
(1-Hydroxyethyl)benzeneChEBI
1-Phenethyl alcoholChEBI
alpha-MethylbenzenemethanolChEBI
alpha-Methylbenzyl alcoholChEBI
alpha-PhenylethanolChEBI
alpha-Phenylethyl alcoholChEBI
Methylphenyl carbinolChEBI
Styrallyl alcoholChEBI
a-MethylbenzenemethanolGenerator
α-methylbenzenemethanolGenerator
a-Methylbenzyl alcoholGenerator
α-methylbenzyl alcoholGenerator
a-PhenylethanolGenerator
α-phenylethanolGenerator
a-Phenylethyl alcoholGenerator
α-phenylethyl alcoholGenerator
(1)-alpha-Methylbenzyl alcoholHMDB
1-(Phenylethyl) alcoholHMDB
1-Phenyl ethyl alcoholHMDB
1-Phenyl-1-hydroxyethaneHMDB
1-Phenyl-ethanolHMDB
1-Phenylethan-1-olHMDB
1-Phenylethyl alcoholHMDB
a-HydroxyethylbenzeneHMDB
a-Methylbenzenemethanol, 9ciHMDB
a-Methylbenzyl alcohol, 8ciHMDB
Alcohol methyl benzylicHMDB
alphaHMDB
alpha-HydroxyethylbenzeneHMDB
alpha-Methyl-benzenemethanolHMDB
alpha-Methyl-benzmethanolHMDB
alpha-Methyl-benzyl alcoholHMDB
alpha-Phenethyl alcoholHMDB
FEMA 2685HMDB
Methyl phenyl carbinolHMDB
Methyl phenyl methanolHMDB
Methylphenyl-methanolHMDB
MethylphenylcarbinolHMDB
Phenethyl alcoholHMDB
PhenylmethylcarbinolHMDB
Sec-phenethyl alcoholHMDB
Styralyl alcoholHMDB
Styrene alcoholHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name1-phenylethan-1-ol
Traditional Nameα-phenethyl alcohol
CAS Registry Number98-85-1
SMILES
CC(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI KeyWAPNOHKVXSQRPX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point20 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.95 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility15.5 g/LALOGPS
logP1.58ALOGPS
logP1.62ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)14.81ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.29 m³·mol⁻¹ChemAxon
Polarizability13.71 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9500000000-61e44f8631f9ac4d265aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-b83cdc9f65e611917295JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-1900000000-6de6e3f021818bb4a47fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b5c36588b8f2c5158683JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-d6ce79b82cb4236f5801JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9700000000-b55daadb4b176fb12df9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9500000000-61e44f8631f9ac4d265aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-b83cdc9f65e611917295JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-1900000000-6de6e3f021818bb4a47fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b5c36588b8f2c5158683JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-d6ce79b82cb4236f5801JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9700000000-b55daadb4b176fb12df9JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9600000000-2914e0877ced1b63953dJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9600000000-66205c1c561bfa638bc3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-9b964cda9dfbb0d59f13JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-0234328259b5d24b6dbfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-b65c752ec10f46dd9b9eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-9b964cda9dfbb0d59f13JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-0234328259b5d24b6dbfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-b65c752ec10f46dd9b9eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-1e77ebe5391c7b264188JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-a2551006930c972b4024JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-d958a0f5648eeef0f626JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Children (1-13 years old)BothNormal details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Ulcerative Colitis
details
FecesDetected but not Quantified Children (1-13 years old)BothAutism details
FecesDetected but not Quantified Children (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010562
KNApSAcK IDNot Available
Chemspider ID7131
KEGG Compound IDC07112
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7409
PDB IDNot Available
ChEBI ID669
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kaur C, Sivakumar V, Yip GW, Ling EA: Expression of syndecan-2 in the amoeboid microglial cells and its involvement in inflammation in the hypoxic developing brain. Glia. 2009 Feb;57(3):336-49. doi: 10.1002/glia.20764. [PubMed:18803305 ]
  2. Page AJ, O'Donnell TA, Blackshaw LA: Opioid modulation of ferret vagal afferent mechanosensitivity. Am J Physiol Gastrointest Liver Physiol. 2008 Apr;294(4):G963-70. doi: 10.1152/ajpgi.00562.2007. Epub 2008 Feb 7. [PubMed:18258789 ]
  3. Orsat B, Drtina GJ, Williams MG, Klibanov AM: Effect of support material and enzyme pretreatment on enantioselectivity of immobilized subtilisin in organic solvents. Biotechnol Bioeng. 1994 Nov 20;44(10):1265-9. [PubMed:18618554 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .