CAS 681-57-2 2,2-Dimethylglutaric acid (HCID 12681)

Overview

2,2-dimethylglutaric acid is an alpha,-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite.

Names & identifiers

Preferred name: 2,2-Dimethylglutaric acid
IUPAC: 2,2-dimethylpentanedioic acid
English name: 2,2-Dimethylglutaric acid
Molecular formula: C7H12O4
Molecular weight: 160.17

Names & synonyms

2,2-DIMETHYLGLUTARIC ACID681-57-22,2-Dimethylpentanedioic acidUNII-S46AMQ2G6CS46AMQ2G6CEINECS 211-655-9glutaric acid, 2,2-dimethyl-DTXSID6021585Pentanedioic acid, 2,2-dimethyl-DTXCID501585BTUDGPVTCYNYLK-UHFFFAOYSA-NSC 61979

Show more names

TIMTEC-BB SBB0081992,2-dimethylglutaricaci2,2-DimethylglutaricAcid>2,2-Dimethylpentanedioc acid2,2-DIMETHYLGLUTARIC ACID, 98+%2,2-Dimethylpentane-1,5-dioic acid

NSC-61979.alpha.,.alpha.-Dimethylglutaric acidCHEBI:684591,1-DIMETHYL-1,3-PROPANEDICARBOXYLIC ACIDRefChem:81089alpha,alpha-Dimethylglutaric acid211-655-9BTUDGPVTCYNYLK-UHFFFAOYSA-N

Database identifiers

CAS: 681-57-2
PubChem CID: 12681
DTXSID: DTXSID6021585
ChEMBL: CHEMBL3184301
ChEBI: CHEBI:68459
UNII: S46AMQ2G6C
EC Number: 211-655-9
Nikkaji: J60.748G

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 171

Experimental & physicochemical properties

LogP0.67

Physicochemical properties

Melting point: 82 · 82-86 °C (lit.)
Boiling point: 200 °C · 200 °C / 2mmHg
Density: 1.3681 · 1.3681 (rough estimate)
refractive index: 1.4328 · 1.4328 (estimate)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 4.58 · 4.58±0.10(Predicted)
form: powder to crystal
color: White to Almost white
Water Solubility: It hydrolyzes with water.
BRN: 1768501 · 1768501
InChI: InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey: BTUDGPVTCYNYLK-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C)(C)CCC(O)=O
CAS DataBase Reference: 681 · 681-57-2(CAS DataBase Reference)
FDA UNII: 46 AMQ2G6C · S46AMQ2G6C
NIST Chemistry Reference: 2 · 2,2-Dimethylglutaric acid(681-57-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HS Code: 29171990 · 29171990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 64.7% (11 of 17) of all reports.

Warning

H315 (35.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 17 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (35.3%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29171990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338

Chemistry & industry

Applications

Uses2,2-Dimethylglutaric acid is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

General DescriptionThe vapour pressures of 2,2-dmethylglutaric acid at different temperatures was studied using Knudsen mass-loss effusion technique.