ContaminantDB: Tetradecanoic acid, tetradecyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:07 UTC

Update Date

2016-11-09 01:14:27 UTC

Accession Number

CHEM011810

Identification

Common Name

Tetradecanoic acid, tetradecyl ester

Class

Small Molecule

Description

A tetradecanoate ester (myristate ester) resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
14:0-14:0Alc	ChEBI
Ceraphyl 424	ChEBI
Cetiol MM	ChEBI
Crodamol MM	ChEBI
Cyclochem MM	ChEBI
Liponate MM	ChEBI
Myristyl myristate	ChEBI
Myristyl tetradecanoate	ChEBI
Tetradecanyl tetradecanoate	ChEBI
Tetradecyl myristate	ChEBI
Liponic acid MM	Generator
Myristyl myristic acid	Generator
Myristyl tetradecanoic acid	Generator
Tetradecanyl tetradecanoic acid	Generator
Tetradecyl myristic acid	Generator
Tetradecyl tetradecanoic acid	Generator

Chemical Formula

C₂₈H₅₆O₂

Average Molecular Mass

424.754 g/mol

Monoisotopic Mass

424.428 g/mol

CAS Registry Number

3234-85-3

IUPAC Name

tetradecyl tetradecanoate

Traditional Name

myristyl myristate

SMILES

CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3

InChI Key

DZKXJUASMGQEMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Fatty alcohol 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 (LMFA07010035 )

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	1.2e-05 g/L	ALOGPS
logP	10.38	ALOGPS
logP	11.28	ChemAxon
logS	-7.5	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	26	ChemAxon
Refractivity	132.53 m³·mol⁻¹	ChemAxon
Polarizability	59.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0441900000-6f0f9956e47923f25b26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2931100000-ebb8774b4a2234b10e59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r5-6920000000-be2b152706997c883521	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-0190800000-b90f1a3c1252d2b0c273	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0190100000-2d298cd6550ab3a40e1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-8790000000-82232e73dadb305cf0f1	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

138721

PubChem Compound ID

18605

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20195781

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20552985

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23112831

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24675043

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25860691

6. https://www.ncbi.nlm.nih.gov/pubmed/?term=28096191

7. https://www.ncbi.nlm.nih.gov/pubmed/?term=28334689

Tetradecanoic acid, tetradecyl ester (CHEM011810)

Structure for CHEM011810: Tetradecanoic acid, tetradecyl ester