BUTYL SALICYLATE (CHEM004923)

Record Information
Version1.0
Creation Date2016-05-19 01:56:20 UTC
Update Date2026-08-18 10:36:15 UTC
Accession NumberCHEM004923
Identification
Common NameBUTYL SALICYLATE
ClassSmall Molecule
Description
Butyl salicylate is found in fruits. Butyl salicylate is present in mountain papaya (Carica pubescens). Butyl salicylate is a flavouring agent.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Butyl salicylic acidGenerator
2-Hydroxy-benzoic acid, butyl esterHMDB
Benzoic acid, 2-hydroxy-, butyl esterHMDB
Benzoic acid, hydroxy-, butyl esterHMDB
BrunolHMDB
Butyl (2-hydroxyphenyl)formateHMDB
Butyl 2-hydroxybenzoateHMDB
Butyl hydroxybenzoateHMDB
Butyl O-hydroxybenzoateHMDB
FEMA 3650HMDB
N-Butyl O-hydroxybenzoateHMDB
N-Butyl salicylateHMDB
Salicylic acid N-butyl esterHMDB
Salicylic acid, butyl esterHMDB
Butyl 2-hydroxybenzoic acidGenerator
Butyl salicylateMeSH
Chemical FormulaC11H14O3
Average Molecular Mass194.227 g/mol
Monoisotopic Mass194.094 g/mol
CAS Registry Number2052-14-4
IUPAC Namebutyl 2-hydroxybenzoate
Traditional Namebutyl 2-hydroxybenzoate
SMILESCCCCOC(=O)C1=CC=CC=C1O
InChI IdentifierInChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3
InChI KeyYFDUWSBGVPBWKF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parento-Hydroxybenzoic acid esters
Alternative Parents
Substituents
  • O-hydroxybenzoic acid ester
  • Salicylic acid or derivatives
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.54 g/LALOGPS
logP3.6ALOGPS
logP3.65ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.94 m³·mol⁻¹ChemAxon
Polarizability21.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 IDNot Available
HMDB IDHMDB0040730
FooDB IDFDB020539
Phenol Explorer IDNot Available
KNApSAcK IDC00054077
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID15495
ChEBI IDNot Available
PubChem Compound ID16330
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.