Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2019-11-26 03:18:18 UTC
Primary IDFDB020011
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number123-95-5
Structure
Thumb
Synonyms
SynonymSource
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
Butyl octadecanoatedb_source
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
Chemical FormulaC22H44O2
IUPAC namebutyl octadecanoate
InChI IdentifierInChI=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
Isomeric SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC
Average Molecular Weight340.5836
Monoisotopic Molecular Weight340.334130652
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.58%; H 13.02%; O 9.40%DFC
Melting PointMp 27.5°DFC
Boiling PointBp25 220-225°DFC
Experimental Water Solubility1.7 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSButyl octadecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9430000000-c10587cd208c325f1f43Spectrum
GC-MSButyl octadecanoate, non-derivatized, GC-MS Spectrumsplash10-0006-0039000000-94b9262a4efd51edb879Spectrum
GC-MSButyl octadecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9210000000-c10ada2b8c68ab9b2ec5Spectrum
GC-MSButyl octadecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9430000000-c10587cd208c325f1f43Spectrum
GC-MSButyl octadecanoate, non-derivatized, GC-MS Spectrumsplash10-0006-0039000000-94b9262a4efd51edb879Spectrum
GC-MSButyl octadecanoate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9210000000-c10ada2b8c68ab9b2ec5Spectrum
Predicted GC-MSButyl octadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-2590000000-c5226b28ce715340ae82Spectrum
Predicted GC-MSButyl octadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSButyl octadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1049000000-0c0eff7d5b3d6abe257aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05rc-8492000000-2e077769793aaa6b03e4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9630000000-8061777d5b3efac6b855Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-1089000000-ebc6e76ebb51487c7b71Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00m0-2091000000-aa777877ae760da8d7e4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap3-9060000000-4d3f9ef2ee786a01ebe5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4059000000-0a2f6d27b63628d0ac1bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9132000000-b8b2a13412fa1c4b8cebSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c2358c0bffcc04a4b78dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0049000000-d5765483c89188aceaf8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-2079000000-06b186fbe139fb53cc6aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-8290000000-348ad324e0d05b58b04fSpectrum
NMRNot Available
ChemSpider ID29018
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID31278
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40290
CRC / DFC (Dictionary of Food Compounds) IDCPL65-U:MJK67-H
EAFUS ID432
Dr. Duke IDSTEARIC-ACID-BUTYL-ESTER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1013821
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).