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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:49:25 UTC
Update Date2021-10-13 08:25:56 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. Based on a literature review a significant number of articles have been published on Butyl octadecanoate.
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

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point27.5 °CNot Available
Boiling Point343.00 °C. @ 25.00 mm HgThe Good Scents Company Information System
Water Solubility1.7 mg/mL at 25 °CNot Available
LogP9.956 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.1e-05 g/LALOGPS
logP10(9.25) g/LALOGPS
logP10(8.62) g/LChemAxon
logS10(-7.2) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+190.86731661259
DarkChem[M-H]-190.33231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Butyl octadecanoate EI-B (Non-derivatized)splash10-0a4i-9430000000-c10587cd208c325f1f432017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl octadecanoate CI-B (Non-derivatized)splash10-0006-0039000000-94b9262a4efd51edb8792017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl octadecanoate EI-B (Non-derivatized)splash10-0a4i-9210000000-c10ada2b8c68ab9b2ec52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl octadecanoate EI-B (Non-derivatized)splash10-0a4i-9430000000-c10587cd208c325f1f432018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl octadecanoate CI-B (Non-derivatized)splash10-0006-0039000000-94b9262a4efd51edb8792018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl octadecanoate EI-B (Non-derivatized)splash10-0a4i-9210000000-c10ada2b8c68ab9b2ec52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl octadecanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2590000000-c5226b28ce715340ae822017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl octadecanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl octadecanoate 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 - Butyl octadecanoate 10V, Positive-QTOFsplash10-0006-1049000000-0c0eff7d5b3d6abe257a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 20V, Positive-QTOFsplash10-05rc-8492000000-2e077769793aaa6b03e42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 40V, Positive-QTOFsplash10-0a4l-9630000000-8061777d5b3efac6b8552016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 10V, Negative-QTOFsplash10-00kr-1089000000-ebc6e76ebb51487c7b712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 20V, Negative-QTOFsplash10-00m0-2091000000-aa777877ae760da8d7e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 40V, Negative-QTOFsplash10-0ap3-9060000000-4d3f9ef2ee786a01ebe52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 10V, Positive-QTOFsplash10-0006-4059000000-0a2f6d27b63628d0ac1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 20V, Positive-QTOFsplash10-0a4l-9132000000-b8b2a13412fa1c4b8ceb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-c2358c0bffcc04a4b78d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 10V, Negative-QTOFsplash10-000i-0049000000-d5765483c89188aceaf82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 20V, Negative-QTOFsplash10-00kr-2079000000-06b186fbe139fb53cc6a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl octadecanoate 40V, Negative-QTOFsplash10-0089-8290000000-348ad324e0d05b58b04f2021-09-23Wishart 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 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
MarkerDB IDNot Available
Good Scents IDrw1013821
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.