ContaminantDB: Hexanoic acid, 4,6,6,6-tetrachloro-3,3-dimethyl-, methyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:11:24 UTC

Update Date

2026-08-25 12:06:11 UTC

Accession Number

CHEM013299

Identification

Common Name

Hexanoic acid, 4,6,6,6-tetrachloro-3,3-dimethyl-, methyl ester

Class

Small Molecule

Description

Hexanoic acid, 4,6,6,6-tetrachloro-3,3-dimethyl-, methyl ester belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. It is categorized under the superclass of lipids and lipid-like molecules. This compound has the formula C9H14Cl4O2 and an average molecular weight of 296.01 g/mol.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoic acid	Generator

Chemical Formula

C₉H₁₄Cl₄O₂

Average Molecular Mass

296.010 g/mol

Monoisotopic Mass

293.975 g/mol

CAS Registry Number

64667-33-0

IUPAC Name

methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate

Traditional Name

methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate

SMILES

COC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C9H14Cl4O2/c1-8(2,5-7(14)15-3)6(10)4-9(11,12)13/h6H,4-5H2,1-3H3

InChI Key

POFHGKISWXYKLB-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
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.0069 g/L	ALOGPS
logP	4.34	ALOGPS
logP	3.47	ChemAxon
logS	-4.6	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	6	ChemAxon
Refractivity	64.57 m³·mol⁻¹	ChemAxon
Polarizability	26.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-0190000000-f9d3743b854c93fd2dbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01po-0290000000-3c44b0bd4a91a5ce4b4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pu-5910000000-e6302c3b34cfc8512efb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0190000000-57b7088ef20fb07c3752	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-1090000000-79d45c1fca06336aa0fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ba-2390000000-be67de9eacf626816ffd	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

Not Available

PubChem Compound ID

115848

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Hexanoic acid, 4,6,6,6-tetrachloro-3,3-dimethyl-, methyl ester (CHEM013299)

Structure for CHEM013299: Hexanoic acid, 4,6,6,6-tetrachloro-3,3-dimethyl-, methyl ester