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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:34:14 UTC
Update Date2019-07-23 06:21:14 UTC
HMDB IDHMDB0036432
Secondary Accession Numbers
  • HMDB36432
Metabolite Identification
Common NameIsobutyl salicylate
DescriptionIsobutyl salicylate is a flavouring agent with orchid/wintergreen odour and bitter taste.
Structure
Data?1563862874
Synonyms
ValueSource
2-IsobutoxycarbonylphenolHMDB
2-Methyl-1-propyl salicylateHMDB
2-Methylpropyl 2-hydroxybenzoateHMDB
2-Methylpropyl O-hydroxybenzoateHMDB
2-Methylpropyl salicylateHMDB
Benzoic acid, 2-hydroxy-, 2-methylpropyl esterHMDB
FEMA 2213HMDB
Isobutyl O-hydroxybenzoateHMDB
OrchindoneHMDB
Salicylic acid, isobutyl esterHMDB
Chemical FormulaC11H14O3
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
IUPAC Name2-methylpropyl 2-hydroxybenzoate
Traditional Name2-methylpropyl 2-hydroxybenzoate
CAS Registry Number87-19-4
SMILES
CC(C)COC(=O)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3
InChI KeyPTXDBYSCVQQBNF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Salicylic acid or derivatives
  • Benzoate ester
  • Benzylether
  • Benzoyl
  • Phenol
  • Vinylogous acid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-6 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP3.32ALOGPS
logP3.57ChemAxon
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 Count4ChemAxon
Refractivity53.81 m³·mol⁻¹ChemAxon
Polarizability21.01 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)splash10-00di-5900000000-858c13ec812ab5cbdca8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-4795995c976db79c7332JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-196c123516f5814e3d7cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-246d919341a3efd623a4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-858c13ec812ab5cbdca8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-4795995c976db79c7332JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-196c123516f5814e3d7cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-246d919341a3efd623a4JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-5900000000-325ac608db7587679d3bJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-5910000000-0595f4482599d0c0c206JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-7900000000-2e7a934c8280a3b97f34JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-693e19bed9c82006dc69JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-e16dd7ace1b140076a13JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-dd00f6f50ff444816809JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7900000000-1ba4eb2f2e42f199fcb7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-6f9650376beaa285d676JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015319
KNApSAcK IDNot Available
Chemspider ID6611
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6873
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .