ジメチルマロン酸
Dimethylmalonic acid
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基本情報
- CAS
595-46-0- 標準SMILES
CC(C)(C(=O)O)C(=O)O- InChIKey
OREAFAJWWJHCOT-UHFFFAOYSA-N- 分子式
- C5H8O4
- 平均分子量
- 132.11 g/mol
- 単同位体質量
- 132.04225873
概要
Dimethylmalonic acid is a dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has a role as a fatty acid synthesis inhibitor.
名称と識別子
- 優先名称
- Dimethylmalonic acid
- IUPAC
- 2,2-dimethylpropanedioic acid
- 現地名
- ジメチルマロン酸
- 英語名
- Dimethylmalonic acid
- 分子式
- C5H8O4
- 分子量
- 132.11
名称と別名
DIMETHYLMALONIC ACID595-46-02,2-Dimethylmalonic aciddimethylpropanedioic acidPropanedioic acid, dimethyl-2,2-dimethylpropanedioic acid2,2-Propanedicarboxylic acidMalonic acid, dimethyl-DTXSID5060489NSC-836CHEBI:11151755981WKX6B
名称をさらに表示
ジメチルマロン酸2,2-ジメチルプロパン二酸2,2-ジメチルマロン酸2,2-プロパンジカルボン酸DimethylmalonicRARECHEM AL BO 1448diMethyl-panedioicaciMalonicacid, dimethyl-DimethylmalonicAcid>Dimethylmalonic acid 98%dimethyl-propanedioicaciDIMETHYL-PROPANEDIOIC ACID
Propanedioic acid, 2,2-dimethyl-RefChem:588570DTXCID3042635209-867-1MFCD00004193propanedioic acid dimethyldimethyl-malonic acid2,2-dimethyl-propanedioic acid
データベース識別子
- CAS
595-46-0- PubChem CID
- 11686
- DTXSID
DTXSID5060489- ChEMBL
CHEMBL3360549- ChEBI
CHEBI:111517- UNII
- 55981WKX6B
- EC Number
- 209-867-1
- Nikkaji
- J6.778D
物性
構造計算による物性補完中
- XLogP
- 0.4
- 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
- 2
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 131
実験および物理化学的性質
Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
SpringerMaterials PropertiesCrystal structure
LogP
0.39
0.26
Solubility90 mg/mL at 13 °C
Melting Point192 °C
Vapor Pressure0.0014 [mmHg]
Physical Description
White crystalline solid; [Sigma-Aldrich MSDS]
Solid
物理化学的性質
- 融点
- 191 · 191-193 °C (lit.)
- 沸点
- 292.77 °C · 292.77°C (rough estimate)
- 比重(密度)
- 1.5633 · 1.5633 (rough estimate)
- 屈折率
- 1.4016 · 1.4016 (estimate)
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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Propanedioic acid, dimethyl-
Propanedioic acid, dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Malonic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29171900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing InformationPropanedioic acid, 2,2-dimethyl-: ACTIVE
調製方法
純化方法Crystallise the acid from *benzene/pet ether. It sublimes in a vacuum with slight decomposition. [Beilstein 2 IV 1955.]
上流・下流製品情報
下流製品
補足説明
定義ChEBI: A dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups.
関連反応
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化合物ノート
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