BENZYL ALCOHOL (CHEM004822)

Record Information
Version1.0
Creation Date2016-05-19 01:55:18 UTC
Update Date2026-05-14 18:24:01 UTC
Accession NumberCHEM004822
Identification
Common NameBENZYL ALCOHOL
ClassSmall Molecule
Description
An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent.
Contaminant Sources
  • Cosmetic Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Human Neurotoxin
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(Hydroxymethyl)benzeneChEBI
Alcoholum benzylicumChEBI
Alcool benzyliqueChEBI
alpha-HydroxytolueneChEBI
alpha-ToluenolChEBI
Aromatic alcoholChEBI
BenzenecarbinolChEBI
BenzenemethanolChEBI
BenzylalkoholChEBI
Benzylic alcoholChEBI
HydroxymethylbenzeneChEBI
PhenylcarbinolChEBI
PhenylmethanolChEBI
Phenylmethyl alcoholChEBI
UlesfiaKegg
a-HydroxytolueneGenerator
Α-hydroxytolueneGenerator
a-ToluenolGenerator
Α-toluenolGenerator
Alcohol, benzylMeSH
.alpha.-hydroxytolueneHMDB
.alpha.-toluenolHMDB
Aromatic primary alcoholHMDB
BentalolHMDB
Benzal alcoholHMDB
BenzenmethanolHMDB
Benzoyl alcoholHMDB
Benzyl alkoholHMDB
Benzyl-alcoholHMDB
BenzylAlcoholHMDB
BenzylicumHMDB
Caswell no. 081FHMDB
EnzylalcoholHMDB
Euxyl K 100HMDB
HydroxytolueneHMDB
Itch-XHMDB
MBNHMDB
Methanol benzeneHMDB
PhenolcarbinolHMDB
PhenylcarbinolumHMDB
Sunmorl BK 20HMDB
TB 13gHMDB
Benzyl alcoholHMDB
BenzylalcoholHMDB
Chemical FormulaC7H8O
Average Molecular Mass108.138 g/mol
Monoisotopic Mass108.058 g/mol
CAS Registry Number100-51-6
IUPAC Namephenylmethanol
Traditional Namebenzyl alcohol
SMILESOCC1=CC=CC=C1
InChI IdentifierInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI KeyWVDDGKGOMKODPV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl alcohols
Direct ParentBenzyl alcohols
Alternative Parents
Substituents
  • Benzyl alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary 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 Solubility26.8 g/LALOGPS
logP1.07ALOGPS
logP1.21ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)15.02ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.87 m³·mol⁻¹ChemAxon
Polarizability11.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 IDDB06770
HMDB IDHMDB0003119
FooDB IDFDB008745
Phenol Explorer IDNot Available
KNApSAcK IDC00029811
BiGG IDNot Available
BioCyc IDBENZYL-ALCOHOL
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBenzyl_Alcohol
Chemspider ID13860335
ChEBI ID17987
PubChem Compound ID244
Kegg Compound IDC03485
YMDB IDYMDB01426
ECMDB IDECMDB24002
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11766131
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21557223
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22036973
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5. Xu, Hua-Long; Huang, Jing-Jing; Yang, Xin-Yan; Du, Jun-Ming; Shen, Jiang; Shen, Wei. Consecutive hydrogenation of methyl benzoate to non-chloride benzyl alcohol over K-MnO/g-Al2O3 and Cu/SiO2 catalysts. Huaxue Xuebao (2006), 64(16), 1615-1621.
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23. De Leenheer AP, Bauwens RM: Radioimmunoassay for 1,25-dihydroxyvitamin D in serum or plasma. Clin Chem. 1985 Jan;31(1):142-6.
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31. Cork A, Park KC: Identification of electrophysiologically-active compounds for the malaria mosquito, Anopheles gambiae, in human sweat extracts. Med Vet Entomol. 1996 Jul;10(3):269-76.
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33. Fredricks DN, Relman DA: Improved amplification of microbial DNA from blood cultures by removal of the PCR inhibitor sodium polyanetholesulfonate. J Clin Microbiol. 1998 Oct;36(10):2810-6.
34. Nair B: Final report on the safety assessment of Benzyl Alcohol, Benzoic Acid, and Sodium Benzoate. Int J Toxicol. 2001;20 Suppl 3:23-50.