ContaminantDB: METHYL MYRISTATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:16:19 UTC

Update Date

2016-11-09 01:09:46 UTC

Accession Number

CHEM006657

Identification

Common Name

METHYL MYRISTATE

Class

Small Molecule

Description

A fatty acid methyl ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with methanol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Metholeneat 2495	ChEBI
Methyl myristate	ChEBI
Methyl N-tetradecanoate	ChEBI
Myristic acid methyl ester	ChEBI
Myristic acid, methyl ester	ChEBI
Tetradecanoic acid, methyl ester	ChEBI
Uniphat a50	ChEBI
Methyl myristic acid	Generator
Methyl N-tetradecanoic acid	Generator
Myristate methyl ester	Generator
Myristate, methyl ester	Generator
Tetradecanoate, methyl ester	Generator
Methyl tetradecanoic acid	Generator
Methyl myristylate	HMDB
Myristic acid, methyl ester (8ci)	HMDB
C14-MES	MeSH
Tetradecanoic acid methyl ester	MeSH
Tetradecanoic acid methyl ester sodium salt	MeSH

Chemical Formula

C₁₅H₃₀O₂

Average Molecular Mass

242.398 g/mol

Monoisotopic Mass

242.225 g/mol

CAS Registry Number

124-10-7

IUPAC Name

methyl tetradecanoate

Traditional Name

methyl myristate

SMILES

CCCCCCCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3

InChI Key

ZAZKJZBWRNNLDS-UHFFFAOYSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010467 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00026 g/L	ALOGPS
logP	6.38	ALOGPS
logP	5.51	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	72.65 m³·mol⁻¹	ChemAxon
Polarizability	32.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9400000000-95707d1182507d9b4e91	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9100000000-573216c9953d23ac1952	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-0090000000-28e5af8831e76511ab3d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9000000000-50be8bc91afbbafe8222	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9000000000-5a629735a82f6a4f1e6e	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9400000000-95707d1182507d9b4e91	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9400000000-c44cc311aa043e945cbb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-5910000000-42d2f396d093669008c5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0190000000-b14a958e415f5278ac6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0296-6950000000-011437c7ff9baa5dd023	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-e42404215091a937d3bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-f784926a5a2fd44e3c87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-1090000000-ac6d44b11fdabd2176e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9320000000-166deb2cd0201187b838	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0090000000-031c438a1a20401b2ca4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-1090000000-5cb83219d6ab9c24fecc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adl-9320000000-1430a094d9a858f90e84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-8590000000-2542399383db39a4c604	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9100000000-7650dcf3c42628720e39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-20067eae5c7028cf15e5	Spectrum