基本情報
- CAS
597-43-3- 標準SMILES
CC(C)(CC(=O)O)C(=O)O- InChIKey
GOHPTLYPQCTZSE-UHFFFAOYSA-N- 分子式
- C6H10O4
- 平均分子量
- 146.14 g/mol
- 単同位体質量
- 146.0579088
概要
2,2-dimethylsuccinic acid is an alpha,-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. It is functionally related to a succinic acid. It is a conjugate acid of a 2,2-dimethylsuccinate(2-).
名称と識別子
- 優先名称
- 2,2-Dimethylsuccinic acid
- IUPAC
- 2,2-dimethylbutanedioic acid
- 現地名
- 2,2-ジメチルこはく酸
- 英語名
- 2,2-Dimethylsuccinic acid
- 分子式
- C6H10O4
- 分子量
- 146.14
名称と別名
2,2-DIMETHYLSUCCINIC ACID597-43-32,2-Dimethylbutanedioic acidButanedioic acid, 2,2-dimethyl-DTXSID6021581MX6TVR2107NSC-408419DTXCID901581CHEBI:86537RefChem:441478209-899-62,2-DimethylsuccinicAcid
名称をさらに表示
2,2-ジメチルこはく酸3,3-ジメチルこはく酸2,2-ジメチルブタン二酸2,2-ジメチル-1,4-ブタン二酸DiMethylsuccinic Aci2-DiMethylsuccinic acid2,2-dimethylsuccinicaci2,2-Dimethlsuccinic acid3,3-Dimethylsuccinic acid2,2-Dimethylbernsteinsure2,2-DimethylsuccinicAcid>
MFCD000041962,2-dimethyl-butanedioic acidSuccinic acid, 2,2-dimethyl-2,2-dimethyl-succinic acid2,2-Dimethyl SuccinateEINECS 209-899-62.2-Dimethylsuccinic acid3,3-dimethyl succinic acid
データベース識別子
- CAS
597-43-3- PubChem CID
- 11701
- DTXSID
物性
構造計算による物性
- XLogP
- 0.2
- 極性表面積
- 74.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 159
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
SpringerMaterials PropertiesBoiling point
Solubility70 mg/mL at 14 °C
Melting Point140.5 °C
Physical DescriptionSolid
物理化学的性質
- 融点
- 138 · 138-142 °C (lit.)
- 沸点
- 311.39 °C · 311.39°C (rough estimate)
- 比重(密度)
- 1.4528 · 1.4528 (rough estimate)
- 屈折率
- 1.4328 · 1.4328 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 3.8 · 3.80±0.10(Predicted)
- 色
- White to Almost white
- 水溶解度
- 70 g/L · 70g/L(14℃)
- BRN
- 1764476 · 1764476
- InChI
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- hs_code
- 29171900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
用途有機合成原料。
使用Derivatives of 2,2-dimethylsuccinic acid serve as precursors for the synthesis of specific isoprenoids[1]. The compound acts as a starting material for synthesizing dimethyl 2,2-dimethylsuccinate via esterification with methanol and sulfuric acid, and serves as a ligand in the preparation of the bio-MOF Cu-AD-DMSA alongside copper nitrate and adenine[1][3]. It reacts with (PyH)5[MoOCl4(H2O)]3Cl2 in the presence of base to afford pyridinium salts of the [Mo2O4Cl4(μ2-dmsH)]3− complex[2].
調製方法
純化方法Crystallise the acid from EtOH/ether or EtOH/chloroform. [Beilstein 2 IV 1996.]
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
梯希爱(上海)化成工业发展有限公司
関連反応
19 件
化合物ノート
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