CAS 93952-13-7

1,2-Benzene-3,4,5,6-d4-dicarboxylic acid, dioctyl ester

Description:

1,2-Benzene-3,4,5,6-d4-dicarboxylic acid, dioctyl ester, also known by its CAS number 93952-13-7, is a chemical compound characterized by its structure, which includes a benzene ring substituted with two carboxylic acid groups and two dioctyl ester groups. The presence of deuterium (d4) indicates that the compound contains four deuterium atoms, which are isotopes of hydrogen, enhancing its stability and altering its physical properties compared to its non-deuterated counterparts. This compound is typically used in various applications, including as a plasticizer in polymers and as a solvent in chemical processes. Its ester groups contribute to its hydrophobic nature, making it less soluble in water but more compatible with organic solvents. The presence of the benzene ring provides aromatic stability, while the dicarboxylic acid functionality allows for potential interactions with other chemical species. Overall, this compound exhibits characteristics typical of aromatic esters, including moderate volatility and a relatively high boiling point, making it suitable for industrial applications.

Formula: C₂₄H₃₄D₄O₄

InChI: InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3/i13D,14D,17D,18D

InChI key: InChIKey=MQIUGAXCHLFZKX-AMEAAFLOSA-N

SMILES: C(OCCCCCCCC)(=O)C1=C(C(OCCCCCCCC)=O)C(=C(C(=C1[2H])[2H])[2H])[2H]

Synonyms:

• 1,2-Benzene-3,4,5,6-d₄-dicarboxylic acid, dioctyl ester
• Di-n-octyl phthalate-3,4,5,6-d4
• dioctyl (2H4)benzene-1,2-dicarboxylate
• 1,2-Benzene-3,4,5,6-d4-dicarboxylic acid, dioctyl ester

Di-n-octyl Phthalate-3,4,5,6-d4 (non marqué 117-84-0)

CAS: 93952-13-7

Formula: C₆D₄COO(CH₂)₇CH₃

Purity: 99 atom % D

Color and Shape: Colorless. Oily Liquid

Molecular weight: 237.17926

Ref: 3U-D2291

Phthalic acid, bis-n-octyl ester D4 100 µg/mL in Acetonitrile

Controlled Product

CAS: 93952-13-7

Formula: C₂₄H₄H₃₄O₄

Color and Shape: Single Solution

Molecular weight: 394.58

Ref: 04-A16175010AL-100

Deuterated Phthalates Mixture 565 1000 µg/mL in Ethyl acetate

Controlled Product

CAS: 93951-87-2, 93952-11-5, 93952-13-7

Color and Shape: Mixture

Ref: 04-A50000565EA

Phthalic acid, bis-n-octyl ester D4

Controlled Product

CAS: 93952-13-7

Formula: C₂₄H₄H₃₄O₄

Color and Shape: Neat

Molecular weight: 394.58

Ref: 04-C16175010

Di-n-octyl Phthalate-d4

Controlled Product

CAS: 93952-13-7

Applications A labelled phthalate ester used as plasticizers and additives. Used in toxiciology studies as well as risk assessment studies of food contamination that occurs via migration of phthalates into foodstuffs from food-contact materials (FCM).
References Irvin, E.A. et al.: Chemosphere, 80, 1301 (2010); Petersen, J.H. et al.: Food Add. Contam. Part A Chem. Anal. Cont. Expos. Risk. Assess., 27, 1608 (2010); Kwack, S.J. et al.: Toxicol. Res., 26, 75 (2010);

Formula: C₂₄₂H₄H₃₄O₄

Color and Shape: Neat

Molecular weight: 394.58

Ref: TR-D481752