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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:21 UTC
Update Date2021-10-13 08:26:51 UTC
HMDB IDHMDB0040430
Secondary Accession Numbers
  • HMDB40430
Metabolite Identification
Common NameIsopropyl hexanoate
DescriptionIsopropyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Isopropyl hexanoate.
Structure
Data?1563863549
Synonyms
ValueSource
Isopropyl hexanoic acidGenerator
1-Methylethyl hexanoateHMDB
FEMA 2950HMDB
Hexanoic acid, 1-methylethyl esterHMDB
Hexanoic acid, isopropyl esterHMDB
iso-Propyl N-hexanoateHMDB
Isopropyl caproateHMDB
Isopropyl capronateHMDB
Isopropyl hexylateHMDB
N-C5H11C(O)OCH(CH3)2HMDB
N-Caproic acid isopropyl esterHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Namepropan-2-yl hexanoate
Traditional Nameisopropyl hexanoate
CAS Registry Number2311-46-8
SMILES
CCCCCC(=O)OC(C)C
InChI Identifier
InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
InChI KeyJSHDAORXSNJOBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point172.00 to 173.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility117.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.177 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP10(3.4) g/LALOGPS
logP10(2.73) g/LChemAxon
logS10(-2.5) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.01 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.74131661259
DarkChem[M-H]-135.99231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopropyl hexanoate CI-B (Non-derivatized)splash10-066r-1900000000-1bae1a9aaa35c1c745c02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl hexanoate EI-B (Non-derivatized)splash10-0006-9100000000-78c00e08ab30763b5e582017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl hexanoate EI-B (Non-derivatized)splash10-0006-9100000000-65c44990c986622035d42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl hexanoate CI-B (Non-derivatized)splash10-066r-1900000000-1bae1a9aaa35c1c745c02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl hexanoate EI-B (Non-derivatized)splash10-0006-9100000000-78c00e08ab30763b5e582018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl hexanoate EI-B (Non-derivatized)splash10-0006-9100000000-65c44990c986622035d42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-2ef5a2bb1237d1b90a4d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 10V, Positive-QTOFsplash10-0a4j-6900000000-aa8d4160633a333c3dbc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 20V, Positive-QTOFsplash10-08fs-9200000000-6fa457684040e997af532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 40V, Positive-QTOFsplash10-052f-9000000000-bdf7d94ae48b38edd27c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 10V, Negative-QTOFsplash10-0a4i-5900000000-5e731bf9cce0170909b52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 20V, Negative-QTOFsplash10-0a4i-9300000000-45d9453aa1c66c2be34c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-5ae30e9c0cd247fac03e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 10V, Negative-QTOFsplash10-0002-9000000000-5263727dc34c9d3c598a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 20V, Negative-QTOFsplash10-056s-9000000000-2bb2a65906e02e99a10f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-a36f4f95e2362194c1722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 10V, Positive-QTOFsplash10-05mp-9300000000-e81a26ffbc2c3044a4872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 20V, Positive-QTOFsplash10-006x-9000000000-6077a01b0b2d8f8baefd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl hexanoate 40V, Positive-QTOFsplash10-0006-9000000000-c096c63f0a3f25d832172021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB020163
KNApSAcK IDNot Available
Chemspider ID15951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16832
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034151
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.