2,2-Dimethylglutaric acid

HCID 12681CAS 681-57-2

기본 정보

표준 SMILES: CC(C)(CCC(=O)O)C(=O)O
InChIKey: BTUDGPVTCYNYLK-UHFFFAOYSA-N
분자식: C7H12O4
평균 분자량: 160.17 g/mol
단동위원소 질량: 160.07355886

개요

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.

이름 및 식별자

우선 이름: 2,2-Dimethylglutaric acid
IUPAC: 2,2-dimethylpentanedioic acid
영어명: 2,2-Dimethylglutaric acid
분자식: C7H12O4
분자량: 160.17

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 171

실험 및 물리화학적 성질

LogP0.67

물리화학적 성질

녹는점: 82 · 82-86 °C (lit.)
끓는 점: 200 °C · 200 °C / 2mmHg
밀도: 1.3681 · 1.3681 (rough estimate)
굴절률: 1.4328 · 1.4328 (estimate)
저장 조건: 2 · Sealed in dry,2-8°C
산도 계수 (pKa): 4.58 · 4.58±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
수용성: 물로 가수분해됩니다.
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
NIST: 2 · 2,2-Dimethylglutaric acid(681-57-2)

화학적 성질

white granular powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (35.3%)

안전 데이터

wgk: 3
HS 번호: 29171990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2,2-Dimethylglutaric acid is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

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