Record Information
Version1.0
Creation Date2016-05-19 01:53:35 UTC
Update Date2016-11-09 01:09:24 UTC
Accession NumberCHEM004679
Identification
Common NameALPHA-HYDRO-OMEGA-HYDROXY POLY(OXYETHYLENE) POLY(OXYPROPYLENE) POLY(OXYETHYLENE) (15 MOLE MINIMUM) BLOCKED COPOLYMER, LOW ERUCIC ACID RAPESEED OIL POLYMERS
ClassSmall Molecule
DescriptionAn aromatic alcohol that is ethanol substituted by a phenyl group at position 1.
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
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
alpha-HydroxyethylbenzeneMeSH
(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-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 Mass122.164 g/mol
Monoisotopic Mass122.073 g/mol
CAS Registry Number977174-28-9
IUPAC Name1-phenylethan-1-ol
Traditional Nameα-phenethyl alcohol
SMILESCC(O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChI KeyWAPNOHKVXSQRPX-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
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9500000000-61e44f8631f9ac4d265aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-b83cdc9f65e611917295Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-1900000000-6de6e3f021818bb4a47fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b5c36588b8f2c5158683Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-d6ce79b82cb4236f5801Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9700000000-b55daadb4b176fb12df9Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9500000000-61e44f8631f9ac4d265aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-b83cdc9f65e611917295Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-1900000000-6de6e3f021818bb4a47fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-b5c36588b8f2c5158683Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9400000000-d6ce79b82cb4236f5801Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9700000000-b55daadb4b176fb12df9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9600000000-2914e0877ced1b63953dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9600000000-66205c1c561bfa638bc3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-9b964cda9dfbb0d59f13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-0234328259b5d24b6dbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-b65c752ec10f46dd9b9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-9b964cda9dfbb0d59f13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-0234328259b5d24b6dbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-b65c752ec10f46dd9b9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-1e77ebe5391c7b264188Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-a2551006930c972b4024Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9300000000-d958a0f5648eeef0f626Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-bd9988fce4fec04143b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3900000000-99dd5a2d2d2bf4909655Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-550933ff555b1ad6b4c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9300000000-ca6fbe6147a504374917Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9400000000-f423950f9f1e414fcd3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-3544ba23b1f11a0d0624Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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
DrugBank IDNot Available
HMDB IDHMDB0032619
FooDB IDFDB010561
Phenol Explorer IDNot Available
KNApSAcK IDC00051575
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1-Phenylethanol
Chemspider ID7131
ChEBI ID669
PubChem Compound ID7409
Kegg Compound IDC07112
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16226717
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24392725
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24945457
4. 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.
5. 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.
6. 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.
7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.