2-ヒドロキシ-2-メチルこはく酸
(+-)-Citramalic acid
基本情報
- CAS
2306-22-1- 標準SMILES
CC(O)(CC(=O)O)C(=O)O- InChIKey
XFTRTWQBIOMVPK-UHFFFAOYSA-N- 分子式
- C5H8O5
- 平均分子量
- 148.11 g/mol
- 単同位体質量
- 148.03717335
概要
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-).
名称と識別子
- 優先名称
- (+-)-Citramalic acid
- IUPAC
- 2-hydroxy-2-methylbutanedioic acid
- 現地名
- 2-ヒドロキシ-2-メチルこはく酸
- 英語名
- (+/-)-Citramalic acid dipotassium salt
- 分子式
- C5H6K2O5
- 分子量
- 242.31
名称と別名
(+-)-Citramalic acidRefChem:390712Citramalic acid597-44-42-hydroxy-2-methylbutanedioic acidcitramalate2-Methylmalic acid2-Hydroxy-2-methylsuccinic acidDL-Citramalic acid2306-22-12-Hydroxy-2-methyl-butanedioic acid2-Hydroxy-2-methylbutane-1,4-dioic acid
名称をさらに表示
2-ヒドロキシ-2-メチルブタン二酸2-メチルりんご酸2-デオキシ-3-C-メチルテトラル酸シトラマル酸2-ヒドロキシ-2-メチルこはく酸シトラリンゴ酸(?-Potassium citramalate(±)-2-Hydroxy-2-methylsuccinic acid dipotassium salt, (±)-2-Methylmalic acid dipotassium salt, (±)-Citramalic acid dipotassium salt
alpha-Hydroxypyrotartaric acid(+/-)-Citramalic acid dipotassium salt2-Deoxy-3-C-methyltetraric acid(+/-)-Citramalic acid sodium saltbutanedioic acid, 2-hydroxy-2-methyl-FGC721P65H102601-31-0NSC-80648
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- -0.9
- 極性表面積
- 94.8 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 163
実験および物理化学的性質
Melting Point107 - 111 °C
Physical DescriptionSolid
Collision Cross Section
122 Ų [M-H]- [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]+
物理化学的性質
- 溶解性
- Acetone (Slightly), Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
- 外見
- Solid
- 色
- Off-White to Pale Beige
- Merck
- 13 · 13,2347
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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]
危険有害性情報
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (66.7%)
安全データ
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
化学と産業
薬理情報
Cellular LocationsCytoplasm
関連反応
4 件
化合物ノート
読み込み中…