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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:49:25 UTC
Update Date2019-07-23 06:31:59 UTC
HMDB IDHMDB0040290
Secondary Accession Numbers
  • HMDB40290
Metabolite Identification
Common NameButyl octadecanoate
DescriptionButyl octadecanoate, also known as butyl stearate or butyl octadecylic acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Butyl octadecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563863519
Synonyms
ValueSource
Butyl octadecylateChEBI
Butyl stearateChEBI
N-Butyl stearateChEBI
Butyl octadecylic acidGenerator
Butyl stearic acidGenerator
N-Butyl stearic acidGenerator
Butyl octadecanoic acidGenerator
FEMA 2214HMDB
N-Butyl octadecanoateHMDB
Octadecanoic acid, butyl esterHMDB
Stearic acid, butyl esterHMDB
Chemical FormulaC22H44O2
Average Molecular Weight340.5836
Monoisotopic Molecular Weight340.334130652
IUPAC Namebutyl octadecanoate
Traditional NameN-butyl stearate
CAS Registry Number123-95-5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCC
InChI Identifier
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3
InChI KeyULBTUVJTXULMLP-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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point27.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.7 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.1e-05 g/LALOGPS
logP9.25ALOGPS
logP8.62ChemAxon
logS-7.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity104.93 m³·mol⁻¹ChemAxon
Polarizability46.95 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9430000000-c10587cd208c325f1f43Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-0039000000-94b9262a4efd51edb879Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9210000000-c10ada2b8c68ab9b2ec5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9430000000-c10587cd208c325f1f43Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-0039000000-94b9262a4efd51edb879Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9210000000-c10ada2b8c68ab9b2ec5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2590000000-c5226b28ce715340ae82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1049000000-0c0eff7d5b3d6abe257aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05rc-8492000000-2e077769793aaa6b03e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9630000000-8061777d5b3efac6b855Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-1089000000-ebc6e76ebb51487c7b71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00m0-2091000000-aa777877ae760da8d7e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap3-9060000000-4d3f9ef2ee786a01ebe5Spectrum
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 IDFDB020011
KNApSAcK IDNot Available
Chemspider ID29018
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31278
PDB IDNot Available
ChEBI ID85983
Food Biomarker OntologyNot Available
VMH IDNot Available
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.