2,2,4(or 2,4,4)-trimethyladipic acid (CED0179503)

Record Information

Version

1.0

Creation Date

2016-06-03 12:14:22 UTC

Update Date

2026-08-25 14:05:45 UTC

Accession Number

CHEM044435

Identification

Common Name

2,2,4(or 2,4,4)-trimethyladipic acid

Class

Small Molecule

Description

2,2,4(or 2,4,4)-trimethyladipic acid is an organic compound with the formula C9H16O4 and an average molecular weight of 188.22 g/mol. 2,2,4(or 2,4,4)-trimethyladipic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This compound is found in or released from drinking water and indoor air. Recorded exposure routes for this substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2,4-Trimethylhexanedioate	Generator

Chemical Formula

C₉H₁₆O₄

Average Molecular Mass

188.223 g/mol

Monoisotopic Mass

188.105 g/mol

CAS Registry Number

53445-37-7

IUPAC Name

2,2,4-trimethylhexanedioic acid

Traditional Name

2,2,4-trimethylhexanedioic acid

SMILES

CC(CC(O)=O)CC(C)(C)C(O)=O

InChI Identifier

InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)

InChI Key

DWFUTNJGNBYHNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	5.12 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.88	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	46.36 m³·mol⁻¹	ChemAxon
Polarizability	19.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-01f7b215091fe3bc7fc2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ffy-4900000000-89a5d62766869fd295a8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001j-9100000000-bdda3ea58ed6d2e9a362	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-0900000000-00b589e2bfef26dca34b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kp-2900000000-e255bb9ed8847514f82e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0550-9300000000-695ab664d0c17d594757	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2947.0	Log mg/kg	[1700:5200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	0.233548
Click to view 3D structure	Glutamate transporter homolog	O59010	Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)	Predicted (SEA)	5.99439
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	5.76084
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	29.8163
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	1706.69
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	1297.82
Click to view 3D structure	Dihydroxyacetone phosphate acyltransferase	O15228	Humans	Predicted (SEA)	59.4768
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	7.16213
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	850.892
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	1587.19
Click to view 3D structure	SPRY domain-containing SOCS box protein 2	Q99619	Humans	Predicted (SEA)	78.2385
Click to view 3D structure	Caspase-8	Q14790	Humans	Predicted (SEA)	415.17
Click to view 3D structure	Succinyl-diaminopimelate desuccinylase	P44514	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	5.29375
Click to view 3D structure	Caspase-7	P55210	Humans	Predicted (SEA)	534.824
Click to view 3D structure	Succinate receptor 1	Q99MT6	Mus musculus	Predicted (SEA)	8.32987
Click to view 3D structure	Mast cell carboxypeptidase A	P15088	Humans	Predicted (SEA)	231.757
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	3325.49
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	42.8171
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	2054.21
Click to view 3D structure	Caspase-1	P29466	Humans	Predicted (SEA)	709.206
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	1470.34
Click to view 3D structure	Caspase-9	P55211	Humans	Predicted (SEA)	553.975
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	187.617
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	945.323
Click to view 3D structure	Glutamate receptor ionotropic, kainate 5	Q16478	Humans	Predicted (SEA)	26.9358