3-Oxohexanedioic Acid Chemical Properties

Melting point:

124-126 °C(lit.)

Boiling point:

412.2±25.0 °C(Predicted)

Density 

1.405±0.06 g/cm3(Predicted)

storage temp. 

−20°C

solubility 

Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly)

form 

Solid

pka

3.13±0.32(Predicted)

color 

White to Off-White

InChI

InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)

InChIKey

RTGHRDFWYQHVFW-UHFFFAOYSA-N

SMILES

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

LogP

-0.688 (est)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-36

WGK Germany 

3

MSDS

• Language:English Provider:SigmaAldrich

3-Oxohexanedioic Acid Usage And Synthesis

Uses

3-Oxohexanedioic Acid is a degradation product of catechol in the presence of hydrogen peroxide; Also, it is derived from 3-Oxohexanedioic Acid Diethyl Ester (O856830), which is an intermediate used to prepare CMPF (C595000) which is a drug-binding inhibitor which is also a constituent of urine. CMPF can inhibit specific T4 binding in serum by increasing the free concentration of direct competitors.

Definition

ChEBI: 3-oxoadipic acid is an oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. It has a role as a bacterial xenobiotic metabolite and a human metabolite. It is an oxo dicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to an adipic acid. It is a conjugate acid of a 3-oxoadipate(2-).