Showing Compound Methyl tetradecanoate (FDB002338)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:20 UTC

Update date

2019-11-26 02:57:20 UTC

Primary ID

FDB002338

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl tetradecanoate

Description

Methyl tetradecanoate, also known as myristate methyl ester or metholeneat 2495, 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 significant number of articles have been published on Methyl tetradecanoate.

CAS Number

124-10-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
C14-MES	MeSH
Fatty acids, C10-16, Me esters	biospider
FEMA 2722	db_source
Metholeneat 2495	ChEBI
Methyl myristate	ChEBI
METHYL MYRISTATE, 99.5%	biospider
Methyl myristic acid	Generator
Methyl myristylate	HMDB
Methyl N-tetradecanoate	ChEBI
Methyl n-tetradecanoate	biospider

Showing 1 to 10 of 25 entries

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H30O2

IUPAC name

methyl tetradecanoate

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

Isomeric SMILES

CCCCCCCCCCCCCC(=O)OC

Average Molecular Weight

242.3975

Monoisotopic Molecular Weight

242.224580204

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.

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp7 155-157°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	6.41	KROP,HB ET AL. (1997)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.33%; H 12.47%; O 13.20%	DFC
Melting Point	Mp 18.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9400000000-95707d1182507d9b4e91	Spectrum
GC-MS	Methyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-00du-9100000000-573216c9953d23ac1952	Spectrum
GC-MS	Methyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-0006-0090000000-28e5af8831e76511ab3d	Spectrum
GC-MS	Methyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-00du-9000000000-50be8bc91afbbafe8222	Spectrum
GC-MS	Methyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-00du-9000000000-5a629735a82f6a4f1e6e	Spectrum
GC-MS	Methyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9400000000-95707d1182507d9b4e91	Spectrum
GC-MS	Methyl tetradecanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9400000000-c44cc311aa043e945cbb	Spectrum
Predicted GC-MS	Methyl tetradecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bt9-5910000000-42d2f396d093669008c5	Spectrum
Predicted GC-MS	Methyl tetradecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0190000000-b14a958e415f5278ac6b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0296-6950000000-011437c7ff9baa5dd023	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-e42404215091a937d3bb	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-f784926a5a2fd44e3c87	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-1090000000-ac6d44b11fdabd2176e7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9320000000-166deb2cd0201187b838	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0090000000-031c438a1a20401b2ca4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-1090000000-5cb83219d6ab9c24fecc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adl-9320000000-1430a094d9a858f90e84	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-8590000000-2542399383db39a4c604	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9100000000-7650dcf3c42628720e39	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-20067eae5c7028cf15e5	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

29024

ChEMBL ID

CHEMBL207549

KEGG Compound ID

Not Available

Pubchem Compound ID

31284

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30469

CRC / DFC (Dictionary of Food Compounds) ID

CPB50-O:CKL15-W

EAFUS ID

2410

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

124-10-7

GoodScent ID

rw1032781

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orris	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
petal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.