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Showing Compound Methyl stearate (FDB012437)

Record Information
Version1.0
Creation date2010-04-08 22:10:10 UTC
Update date2019-11-26 03:06:46 UTC
Primary IDFDB012437
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl stearate
DescriptionMethyl stearate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl stearate.
CAS Number112-61-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Methyl stearic acidGenerator
Kemester 4516HMDB
Kemester 9018HMDB
Kemester 9718HMDB
Metholene 2218HMDB
Methyl (Z)-9-octadecenoateHMDB
Methyl ester OF octadecanoic acidHMDB
Methyl N-octadecanoateHMDB
Methyl octadecanoateHMDB
N-Octadecanoic acid methyl esterHMDB
N-Octadecanoic acid, methyl esterHMDB
Octadecanoic acid, methyl esterHMDB
Octadecanoic acid,methyl esterHMDB
Stearic acid methyl esterHMDB
Stearic acid, methyl esterHMDB
Methyl octadecanoic acidGenerator
Methyl ester of octadecanoic acidbiospider
Methyl n-octadecanoatebiospider
Methyl stearatedb_source
N-octadecanoic acid methyl esterbiospider
N-octadecanoic acid, methyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility3.4e-05 g/LALOGPS
logP8.45ALOGPS
logP7.29ChemAxon
logS-6.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity91.05 m³·mol⁻¹ChemAxon
Polarizability40.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H38O2
IUPAC namemethyl octadecanoate
InChI IdentifierInChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
InChI KeyHPEUJPJOZXNMSJ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCC(=O)OC
Average Molecular Weight298.5038
Monoisotopic Molecular Weight298.28718046
Classification
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.45%; H 12.83%; O 10.72%DFC
Melting PointMp 39.1°DFC
Boiling PointBp15 215°DFC
Experimental Water SolubilityNot Available
Experimental logP8.35KROP,HB ET AL. (1997)
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-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-000i-9410000000-1df88d06542f79b504a3Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-000i-9140000000-9c8fe8a8792848c128b9Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-00dr-9100000000-e33d3c888348ee4595daSpectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-0002-1091000000-a8ca040a24cfff37f7e8Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-00du-9120000000-8de4d0b66a666bceb8d7Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-059f-9000000000-7bd9ba6fa57c2802c608Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-05fu-9000000000-71ef3d29b74452696ed8Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-000i-9410000000-1df88d06542f79b504a3Spectrum
GC-MSMethyl stearate, non-derivatized, GC-MS Spectrumsplash10-000i-9400000000-c995390ea83b8014e944Spectrum
Predicted GC-MSMethyl stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0aor-4950000000-78e64bf09fedef4d0c99Spectrum
Predicted GC-MSMethyl stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0090000000-40e9fdec5d7b1c392edf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05p5-5690000000-a1edab3e59cf14d02c9b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8920000000-25a9235db1a56b33bfbf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-f6314fe62cd04a3e14ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1090000000-a0b652cf1b2d7882ac1b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9140000000-ec35b8c1cbc5bcdde1dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0090000000-02652401761724d45c462021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1090000000-b16e7a45c799b9d5041b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9040000000-a12276379926e01cb3262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2190000000-c2e750ddd33f579999e22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mk-9360000000-9f2228bed32ab09bf6742021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-ab5a36f7748a26eae8102021-09-25View Spectrum
NMRNot Available
ChemSpider ID7909
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8201
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34154
CRC / DFC (Dictionary of Food Compounds) IDCPL65-U:HGW51-I
EAFUS IDNot Available
Dr. Duke IDSTEARIC ACID METHYL ESTER
BIGG IDNot Available
KNApSAcK IDC00030759
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID112-61-8
GoodScent IDrw1040351
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
fat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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).