기본 정보
- 표준 SMILES
CC(O)(CC(=O)O)C(=O)O- InChIKey
XFTRTWQBIOMVPK-UHFFFAOYSA-N- 분자식
- C5H8O5
- 평균 분자량
- 148.11 g/mol
- 단동위원소 질량
- 148.03717336
개요
Citramalic acid is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a dicarboxylic fatty acid, a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a citramalate(2-).
이름 및 식별자
- 우선 이름
- (+-)-Citramalic acid
- IUPAC
- 2-hydroxy-2-methylbutanedioic acid
- 현지명
- (+/-)-구연산이칼륨염
- 영어명
- (+/-)-Citramalic acid dipotassium salt
- 분자식
- C5H6K2O5
- 분자량
- 242.31
이름 및 동의어
(+-)-Citramalic acidRefChem:390712Citramalic acid597-44-42-hydroxy-2-methylbutanedioic acidcitramalate2-Methylmalic acid2-Hydroxy-2-methylsuccinic acidDL-Citramalic acid2-Hydroxy-2-methyl-butanedioic acid2306-22-12-Hydroxy-2-methylbutane-1,4-dioic acid
이름 더 보기
(+/-)-구연산이칼륨염(?-Potassium citramalate(±)-2-Hydroxy-2-methylsuccinic acid dipotassium salt, (±)-2-Methylmalic acid dipotassium salt, (±)-Citramalic acid dipotassium salt
alpha-Hydroxypyrotartaric acid2-Deoxy-3-C-methyltetraric acid(+/-)-Citramalic acid sodium saltbutanedioic acid, 2-hydroxy-2-methyl-(+/-)-Citramalic acid dipotassium saltFGC721P65HNSC-80648Malic acid, 2-methyl-
데이터베이스 식별자
- CAS
2306-22-1、597-44-4- PubChem CID
- 1081
- DTXSID
DTXSID40862265- ChEBI
CHEBI:15584- UNII
- FGC721P65H
- EC Number
- 209-901-5、625-268-1
- Nikkaji
- J7.390C
물성
구조 계산 물성
- XLogP
- -0.9
- 극성 표면적
- 94.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 163
실험 및 물리화학적 성질
Melting Point107 - 111 °C
Physical DescriptionSolid
Collision Cross Section
133.2 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
124.87 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
133.2 Ų [M+Na]+
물리화학적 성질
- 용해도
- Acetone (Slightly), Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
- 물리적 상태
- 고체
- 색상
- 미색부터 페일 베이지까지
- Merck
- 13 · 13,2347
안전 및 규제
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.
Warning
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (66.7%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
공급사6 곳
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
重庆卡兰医药有限公司[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
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4건
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