CAS 18069-17-5 2-Methylglutaric Acid (HCID 12046)

개요

2-methylglutaric acid is an alpha,-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is functionally related to a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-).

이름 및 식별자

우선 이름: 2-Methylglutaric Acid
IUPAC: 2-methylpentanedioic acid
영어명: 2-Methylglutaric acid
분자식: C6H10O4
분자량: 146.14

이름 및 동의어

2-METHYLGLUTARIC ACID18069-17-5CHEBI:68567RefChem:476053620-991-92-Methylpentanedioic acid617-62-9alpha-Methylglutaric acidPentanedioic acid, 2-methyl-Glutaric acid, 2-methyl-2-METHYLGLUTARICACID2-Methylglutarate

이름 더 보기

AKOS 237-134RARECHEM AL BO 0092A-METHYLGLUTARIC ACID2-MethylglutaricAcid98%2-Methylglutaric acid 98%2-Methylglutaric acid,99%2-Methylglutaric Acid (Solution)Pentanedioic acid, 2-methyl-, (.+/-.)-

.alpha.-Methylglutaric acid2-methyl-glutaric acidNSC408456Pentanedioic acid,2-methyl-DTXSID4021632MFCD000026612-methyl-pentanedioic acid2-Methylglutaric acid, 98%

데이터베이스 식별자

CAS: 18069-17-5、617-62-9
PubChem CID: 12046
DTXSID: DTXSID4021632
ChEMBL: CHEMBL1971317
ChEBI: CHEBI:68567
UNII: U6769P7A6Y
EC Number: 210-521-7、620-991-9
Nikkaji: J22.514B

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 141

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

Solubility908 mg/mL

Physical DescriptionSolid

Collision Cross Section · 3건

123.84 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

137.4 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

137.2 Å² [M+Na]+

물리화학적 성질

녹는점: 80 · 80-82 °C(lit.)
끓는 점: 214 · 214-215 °C22 mm Hg(lit.)
밀도: 1.4528 · 1.4528 (rough estimate)
굴절률: 1.4336 · 1.4336 (estimate)
인화점: 214 · 214-215°C/22mm
물리적 상태: powder
BRN: 1723219 · 1723219
InChI: 1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(O)=O)C(O)=O

화학적 성질

white to almost white fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (90.9%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]

유해성 정보

Regulatory Information · 2건

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 22-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11216

Hazard Classes and Categories · 2건

Acute Tox. 4 (85.7%)

Skin Irrit. 2 (90.9%)

안전 데이터

wgk: 3
HS 번호: 29171990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

General Manufacturing InformationPentanedioic acid, 2-methyl-: ACTIVE

응용 분야

용도2-Methylglutaric acid was used in the preparation of acetic acid.

상·하류 제품 정보

상류 원료

공급사74 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

苏州道澜生物医药科技有限公司15952404857 · [email protected]

화합물 노트

불러오는 중…

2-Methylglutaric Acid

기본 정보

개요