2,2-Dimethylbutanoic acid (HCID 11684)

概要

2,2-dimethylbutyric acid is a branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has a role as a metabolite.

名称と識別子

優先名称: 2,2-Dimethylbutanoic acid
IUPAC: 2,2-dimethylbutanoic acid
現地名: 2,2-ジメチル酪酸
英語名: 2,2-Dimethylbutyric acid
分子式: C6H12O2
分子量: 116.16

名称と別名

2,2-Dimethylbutanoic acid2,2-DIMETHYLBUTYRIC ACID595-37-9Dimebutic AcidDTXSID0032811NSC-16045AY606CN05OCHEBI:38649NSC-741804DTXCID8012811ST-20 compoundRefChem:441399

名称をさらに表示

2,2-ジメチル酪酸ネオヘキサン酸2,2-ジメチルブタン酸２，２ジメチルブタン酸NEOHEXANOIC ACIDDiMethylbutyric Aci2,2-Dimethylbutanoic2-Dimethylbutyricacid2,2-Dimethylbuttersαure2,2-two Methyl butyrateDIMETHYLETHYLACETIC ACID

2,2-DMB209-865-0Butanoic acid, 2,2-dimethyl-2,2-dimethyl-butyric acid2,2-dimethyl-butanoic acidButyric acid, 2,2-dimethyl-2.2-Dimethylbutyric aciddimethyl ethyl acetic acid

データベース識別子

CAS: 595-37-9
PubChem CID: 11684
DTXSID: DTXSID0032811
ChEMBL: CHEMBL286013
ChEBI: CHEBI:38649
UNII: AY606CN05O
EC Number: 209-865-0
Nikkaji: J121.086F

物性

構造計算による物性

XLogP: 1.5
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 8
形式電荷: 0
複雑度: 94.7

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

SpringerMaterials PropertiesDensity

LogP1.9

Density0.928 @25 °C

物理化学的性質

融点: -14 °C · -14°C
沸点: 94 · 94-96 °C/5 mmHg (lit.)
比重(密度): 0.928 g/mL · 0.928 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4154(lit.)
闪点: 175 °F · 175 °F
貯蔵温度: Refrigerator
溶解性: クロロホルム（少量）、メタノール（少量）
外見: 液体
酸解離定数(Pka): 1 · pK1:5.03 (18°C)
色: 無色透明～淡黄色
比重: 0.928 · 0.928
Decomposition: 176 · 176-178 ºC
BRN: 1720666 · 1720666
InChI: 1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey: VUAXHMVRKOTJKP-UHFFFAOYSA-N
SMILES: CCC(C)(C)C(O)=O
LogP: 1 · 1-2.3 at 20℃ and pH2.5-6.7
CAS データベース: 595 · 595-37-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · Butanoic acid, 2,2-dimethyl-(595-37-9)

化学的性質

化学的特性Colorless to light yellow or light green liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (96.2%): 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 133 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 17-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5656

Hazard Classes and CategoriesSkin Irrit. 2 (96.2%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

安全データ

wgk: 3
hs_code: 29156000
risk_code: 36/37/38
化審法: (2)-608
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36/37-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明2,2-Dimethylbutyric acid is the intermediate of crucial importance in producing cardiovascular drugs, such as Simvastatin and agricultural chemicals, miticide spiral shell mite ester. It can also be used for rubber, dyestuff, etc. industries simultaneously. All 2,2-Dimethylbutyric acid production processes are that primary isoamyl alcohol and formic acid react under sulfuric acid catalysis. This technique's shortcoming is to produce a large amount of Waste Sulfuric Acids.

使用2,2-Dimethylbutyrate (DMB) is a potential treatment for thalassemia and hemoglobinopathies.

上流・下流製品情報

上流原料

carbon monoxide 1,1-ジメチルプロピルマグネシウムクロリド溶液 2-クロロ-2-メチルブタンイソ酪酸ナトリウムメチルマグネシウムブロミド (12%テトラヒドロフラン溶液, 約1mol/L)4-メチル吉草酸 (3-メチル吉草酸含む)2,2-ジメチルブタン酸メチル 3-ヒドロキシ-2,2-ジメチルプロピオン酸ラクトン 2,2-ジメチル吉草酸 2-ブタノン 2,2-ジメチル-1-ブタノール tert-アミルアルコール

下流製品

Butanamide, 2,2-dimethyl-

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補足説明

定義ChEBI: A branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies.