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Showing Compound Benzyl alcohol (FDB008745)

Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2020-09-17 15:35:53 UTC
Primary IDFDB008745
Secondary Accession Numbers
  • FDB021489
Chemical Information
FooDB NameBenzyl alcohol
Description"alpha-Toluenol or benzyl alcohol, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. alpha-Toluenol is a colorless liquid with a sharp burning taste and slight odor. It is used as a local anesthetic and to reduce pain associated with lidocaine injections. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutical aid, and in perfumery and flavoring. alpha-Toluenol is an aromatic alcohol used in a wide variety of cosmetic formulations as a fragrance component, preservative, solvent, and viscosity-decreasing agent. alpha-Toluenol is metabolized to benzoic acid, which reacts with glycine and is excreted as hippuric acid from the human body. Acceptable daily intakes were established by the World Health Organization at 5 mg/kg for alpha-Toluenol. No adverse effects of alpha-toluenol have been seen in chronic exposure animal studies using rats and mice. Benzyl alcohol is not a sensitizer at 10%. It could be used safely at concentrations up to 5%, but manufacturers should consider the nonimmunologic phenomena when using benzyl alcohol in cosmetic formulations designed for infants and children. Additionally, benzyl alcohol is considered safe up to 10% for use in hair dyes. Benzyl alcohol is produced naturally by many plants and is commonly found in fruits and teas. It is found in a variety of essential oils including jasmine, hyacinth and ylang-ylang, both free and as esters and is also present in cherry, orange juice, mandarin peel oil, guava fruit, feijoa fruit, pineapple, leek, cinnamon, cloves, mustard, fermented tea, basil and red sage. Flavouring ingredient benzyl alcohol is a colorless liquid with a mild pleasant aromatic odor. It is a useful solvent due to its polarity, low toxicity, and low vapor pressure. Benzyl alcohol is found in many foods, some of which are towel gourd, cloud ear fungus, angelica, and safflower. "
CAS Number100-51-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
.alpha.-hydroxytolueneHMDB
.alpha.-toluenolHMDB
(Hydroxymethyl)benzeneChEBI
α-Hydroxytoluenebiospider
α-Toluenolbiospider
a-Hydroxytoluenedb_source
a-Toluenolbiospider
Alcoholum benzylicumChEBI
Alcool benzyliqueChEBI
alpha-Hydroxytoluenebiospider
alpha-Toluenolbiospider
Aromatic alcoholChEBI
Aromatic primary alcoholHMDB
BentalolHMDB
Benzal alcoholbiospider
Benzene carbinolbiospider
Benzenecarbinoldb_source
BenzenemethanolChEBI
Benzenemethanol, 9CIdb_source
BenzenmethanolHMDB
Benzoyl alcoholbiospider
Benzyl alkoholHMDB
Benzyl-alcoholHMDB
Benzylalcoholbiospider
BenzylalkoholChEBI
Benzylic alcoholbiospider
BenzylicumHMDB
Caswell no. 081FHMDB
EnzylalcoholHMDB
Euxyl k 100HMDB
FEMA 2137db_source
Hydroxymethylbenzenedb_source
Hydroxytoluenebiospider
Itch-xHMDB
MBNHMDB
Methanol benzenebiospider
Pentadeoterobenzyl alcoholbiospider
Peruvin?db_source
Phenolcarbinolbiospider
Phenyl methanolbiospider
Phenylcarbinoldb_source
PhenylcarbinolumHMDB
Phenylmethanoldb_source
Phenylmethyl alcoholbiospider
Sunmorl bk 20HMDB
TB 13gHMDB
α-hydroxytolueneGenerator
α-toluenolGenerator
Predicted PropertiesNot Available
Chemical FormulaC7H8O
IUPAC name
InChI IdentifierInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI KeyWVDDGKGOMKODPV-UHFFFAOYSA-N
Isomeric SMILESOCC1=CC=CC=C1
Average Molecular Weight108.1378
Monoisotopic Molecular Weight108.057514878
Classification
ClassificationNot classified
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 77.75%; H 7.46%; O 14.80%DFC
Melting PointFp -15.2°DFC
Boiling PointBp10 93°DFC
Experimental Water Solubility42.9 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.10HANSCH,C ET AL. (1995)
Experimental pKapKa 15.4 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd1515 1.05DFC
Refractive Indexn20D 1.5396DFC
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID13860335
ChEMBL IDCHEMBL720
KEGG Compound IDC03485
Pubchem Compound ID244
Pubchem Substance IDNot Available
ChEBI ID17987
Phenol-Explorer IDNot Available
DrugBank IDDB06770
HMDB IDHMDB03119
CRC / DFC (Dictionary of Food Compounds) IDDVN84-K:DVN84-K
EAFUS ID312
Dr. Duke IDBENZYL-ALCOHOL
BIGG IDNot Available
KNApSAcK IDC00029811
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID100-51-6
GoodScent IDrw1001651
SuperScent ID244
Wikipedia IDBenzyl_alcohol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
allergenic50904 A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.DUKE
anestheticDUKE
anti odontalgicDUKE
anti pruritic50177 A drug used to treat or prevent skin disorders or for the routine care of skin.DUKE
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
fungicide24127 A substance used to destroy fungal pests.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
sedative35717 A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
flower
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
berry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
cherry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
grapefruit
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
walnut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsamic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).