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. Methyl stearate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number112-61-8
Structure
Thumb
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
2-ThioureaChEBI
AminothioamideChEBI
AminothiocarboxamideChEBI
Carbonothioic diamideChEBI
H2NC(S)NH2ChEBI
ThiocarbamidChEBI
ThiocarbamideChEBI
Thiocarbonic acid diamideChEBI
ThioharnstoffChEBI
ThiokarbamidChEBI
tuChEBI
Thiocarbonate diamideGenerator
(NH2)2CSHMDB
2-Thio-pseudoureaHMDB
2-Thio-ureaHMDB
2-ThiopseudoureaHMDB
beta -ThiopseudoureaHMDB
beta-ThiopseudoureaHMDB
IsothioureaHMDB
PseudothioureaHMDB
SulfocarbamideHMDB
SulfoureaHMDB
SulfourenHMDB
SuloureaHMDB
Thio-ureaHMDB
Thiocarbonic diamideHMDB
ThiomocovinaHMDB
Thiourea, acsHMDB
ThiureaHMDB
ThiuroniumHMDB
THUHMDB
TOUHMDB
Tsizp 34HMDB
Urea, thio- (8ci)HMDB
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 - Experimental
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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9410000000-1df88d06542f79b504a3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9140000000-9c8fe8a8792848c128b9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-9100000000-e33d3c888348ee4595daJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-1091000000-a8ca040a24cfff37f7e8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00du-9120000000-8de4d0b66a666bceb8d7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-059f-9000000000-7bd9ba6fa57c2802c608JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9000000000-71ef3d29b74452696ed8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9410000000-1df88d06542f79b504a3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9400000000-c995390ea83b8014e944JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-4950000000-78e64bf09fedef4d0c99JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0090000000-40e9fdec5d7b1c392edfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05p5-5690000000-a1edab3e59cf14d02c9bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8920000000-25a9235db1a56b33bfbfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-f6314fe62cd04a3e14ffJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1090000000-a0b652cf1b2d7882ac1bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9140000000-ec35b8c1cbc5bcdde1ddJSpectraViewer
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).