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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:34:28 UTC
Update Date2023-02-21 17:19:26 UTC
HMDB IDHMDB0030056
Secondary Accession Numbers
  • HMDB30056
Metabolite Identification
Common NameIsopropyl propionate
DescriptionIsopropyl propionate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Isopropyl propionate is a sweet, banana, and bitter tasting compound. Based on a literature review a significant number of articles have been published on Isopropyl propionate.
Structure
Thumb
Synonyms
ValueSource
Isopropyl propionic acidGenerator
1-Methylethyl propanoateHMDB
C2H5C(O)OCH(CH3)2HMDB
FEMA 2959HMDB
iso-Propyl N-propionateHMDB
iso-Propyl propanoateHMDB
Isopropyl ester OF propanoic acidHMDB
Isopropyl propanoateHMDB
Propanoic acid, 1-methylethyl esterHMDB
Propionic acid isopropyl esterHMDB
Propionic acid, isopropyl esterHMDB
Propan-2-yl propanoic acidGenerator
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Namepropan-2-yl propanoate
Traditional Nameisopropyl propionate
CAS Registry Number637-78-5
SMILES
CCC(=O)OC(C)C
InChI Identifier
InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
InChI KeyIJMWOMHMDSDKGK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point108.00 to 111.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.95 mg/mL at 25 °CNot Available
LogP1.648 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001363
KNApSAcK IDNot Available
Chemspider ID11992
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12508
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004511
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.. .