기본 정보
- CAS
3237-44-3- 표준 SMILES
CC(C)C(O)(CC(=O)O)C(=O)O- InChIKey
BITYXLXUCSKTJS-UHFFFAOYSA-N- 분자식
- C7H12O5
- 평균 분자량
- 176.17 g/mol
- 단동위원소 질량
- 176.06847348
개요
2-isopropylmalic acid is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has a role as a metabolite. It is a dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a 2-isopropylmalate and a 2-isopropylmalate(2-).
이름 및 식별자
- 우선 이름
- 2-Isopropylmalic acid
- IUPAC
- 2-hydroxy-2-propan-2-ylbutanedioic acid
- 현지명
- 2-이소프로밀말산
- 영어명
- 2-Hydroxy-2-isopropylsuccinic acid
- 분자식
- C7H12O5
- 분자량
- 176.17
이름 및 동의어
2-Isopropylmalic acid2-hydroxy-2-propan-2-ylbutanedioic acid2-hydroxy-2-(propan-2-yl)butanedioic acid3-carboxy-3-hydroxyisocaproic acidA7T9UY4KVUCHEBI:28635DTXSID70863129RefChem:909977DTXCID60811795630-924-53237-44-32-hydroxy-2-isopropylsuccinic acid
이름 더 보기
2-이소프로밀말산2-하이드록시-2-이소프로필석신산2-IsopropylMalic acid 98%2-Isopropylmalic acid 98%2-Hydroxy-2-isopropylbutanedioic acid(2S)-2-hydroxy-2-propan-2-ylbutanedioic acidButanedioic acid, 2-hydroxy-2-(1-methylethyl)-
alpha-isopropylmalatealpha-isopropylmalic acid2-Hydroxy-2-(1-methylethyl)butanedioic acid2-isopropylmalateMalic acid, 2-isopropyl-butanedioic acid, 2-hydroxy-2-(1-methylethyl)3-hydroxy-4-methyl-3-carboxypentanoate3-carboxy-3-hydroxy-4-methylpentanoate
데이터베이스 식별자
- CAS
3237-44-3- PubChem CID
- 77
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 94.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 198
실험 및 물리화학적 성질
Collision Cross Section128.12 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 144 · 144-146 °C (lit.)
- 끓는 점
- 306.4 · 306.4±27.0 °C(Predicted)
- 밀도
- 1.342 · 1.342±0.06 g/cm3(Predicted)
- 저장 조건
- 4 °C, · 4°C, away from moisture
- 용해도
- 2 O · H2O : ≥ 250 mg/mL (1419.08 mM)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 3.57 · 3.57±0.28(Predicted)
- 색상
- White to off-white
- InChI
- 1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
- InChIKey
- BITYXLXUCSKTJS-UHFFFAOYSA-N
- SMILES
- CC(C)C(O)(CC(O)=O)C(O)=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
공급사33 곳
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湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
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成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
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