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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:13 UTC
Update Date2022-03-07 02:55:28 UTC
HMDB IDHMDB0037711
Secondary Accession Numbers
  • HMDB37711
Metabolite Identification
Common Name4-Methylphenyl dodecanoate
Description4-Methylphenyl dodecanoate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-Methylphenyl dodecanoate is a sweet, floral, and nutty tasting compound. Based on a literature review very few articles have been published on 4-Methylphenyl dodecanoate.
Structure
Thumb
Synonyms
ValueSource
4-Methylphenyl dodecanoic acidGenerator
Dodecanoic acid, 4-methylphenyl esterHMDB
FEMA 3076HMDB
Lauric acid, P-tolyl esterHMDB
P-Cresyl dodecanoateHMDB
P-Cresyl laurateHMDB
P-Methylphenyl dodecanoateHMDB
P-Tolyl dodecanoateHMDB
P-Tolyl laurateHMDB
Chemical FormulaC19H30O2
Average Molecular Weight290.4403
Monoisotopic Molecular Weight290.224580204
IUPAC Name4-methylphenyl dodecanoate
Traditional Name4-methylphenyl dodecanoate
CAS Registry Number10024-57-4
SMILES
CCCCCCCCCCCC(=O)OC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3
InChI KeyGRSHNQARIXQRDQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Toluene
  • Fatty acid ester
  • Fatty acyl
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
FooDB IDFDB016839
KNApSAcK IDNot Available
Chemspider ID55358
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61434
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .