CAS 1538-75-6 Pivalic anhydride (HCID 15234)

基本情報

CAS: 1538-75-6
標準SMILES: CC(C)(C)C(=O)OC(=O)C(C)(C)C
InChIKey: PGZVFRAEAAXREB-UHFFFAOYSA-N
分子式: C10H18O3
平均分子量: 186.25 g/mol
単同位体質量: 186.12559443

名称と識別子

優先名称: Pivalic anhydride
IUPAC: 2,2-dimethylpropanoyl 2,2-dimethylpropanoate
現地名: ピバル酸無水物
英語名: Trimethylacetic anhydride
分子式: C10H18O3
分子量: 186.25

名称と別名

Trimethylacetic anhydridePivalic anhydride1538-75-6DTXSID601014577RefChem:899797DTXCID00818566216-263-12,2-dimethylpropanoyl 2,2-dimethylpropanoate2,2-Dimethylpropionic anhydridePropanoic acid, 2,2-dimethyl-, anhydride2,2-Dimethylpropanoic anhydrideMFCD00008842

名称をさらに表示

ピバル酸無水物ビス(2,2-ジメチルプロパン酸)無水物無水ピバル酸二ピバル酸無水物ビス(2,2-ジメチルプロピオン酸)無水物ビス(ピバル酸)無水物ジピバル酸無水物ビスピバル酸無水物ビス(ピバリン酸)無水物2,2,6,6-テトラメチル-4-オキサヘプタン-3,5-ジオン無水トリメチル酢酸2,2-ジメチルプロピオン酸無水物トリメチル酢酸無水物トリメチル酢酸無水物, 99%Bis(pivalic)anhydrideBis(2,2-dimethylpropionic)anhydride2,2-DimethylpropanoicanhydridePivolic AnhydrideDipivalic anhydridePivalicAnhydride>

Trimethylacetic Anhydride1538-75-6pivalic acid anhydridePivalicanhydridePivalic anydrideEINECS 216-263-1Piv2OAdefovir Impurity 34SCHEMBL65267

データベース識別子

CAS: 1538-75-6
PubChem CID: 15234
DTXSID: DTXSID601014577
EC Number: 216-263-1
Nikkaji: J137F

物性

構造計算による物性

XLogP: 2.7
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 13
形式電荷: 0
複雑度: 191

実験および物理化学的性質

Density0.918 @25 °C

Boiling Point193 °C @760 [mm Hg]

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Kovats Retention Index1053

物理化学的性質

沸点: 193 °C · 193 °C(lit.)
比重(密度): 0.918 g/mL · 0.918 g/mL at 25 °C(lit.)
蒸気圧: 62.1 Pa · 62.1Pa at 25℃
屈折率: 20 · n20/D 1.409(lit.)
闪点: 135 °F · 135 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: アセトニトリルと混和します。
外見: 液体
色: 無色透明
BRN: 386552 · 386552
InChI: InChI=1S/C10H18O3/c1-9(2,3)7(11)13-8(12)10(4,5)6/h1-6H3
InChIKey: PGZVFRAEAAXREB-UHFFFAOYSA-N
SMILES: C(C)(C)(C)C(=O)OC(=O)C(C)(C)C

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H226 (27.5%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (69.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (30.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (69.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (69.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (69.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (69.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 153 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 3 件

Chemical: Propanoic acid, 2,2-dimethyl-, anhydride

Status: Active Update: 20-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19613

Pivalic anhydride: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract; [Sigma-Aldrich MSDS] See ACID ANHYDRIDES.

Hazard Classes and CategoriesFlam. Liq. 3 (27.5%)；Acute Tox. 4 (69.3%)；Skin Corr. 1B (30.7%)；Skin Irrit. 2 (69.3%)；Skin Sens. 1 (69.3%)；Eye Irrit. 2 (69.3%)；STOT SE 3 (69.3%)

化学と産業

用途と製造

General Manufacturing InformationPropanoic acid, 2,2-dimethyl-, 1,1'-anhydride: ACTIVE

応用分野 · 3 件

用途有機合成用試薬。

説明Trimethylacetic anhydride is a pivalic acid derivative that is used in organic synthesis. The compound's reaction mechanism is believed to be the formation of an alkanoic acid, which reacts with a hydroxyl group to form an anhydride. Trimethyl acetic anhydride has been shown to have pharmacokinetic properties and can be used as a nonsteroidal anti-inflammatory drug. This compound has also been found to have a matrix effect on crystalline cellulose and is capable of forming nitrogen-containing carboxylic acids.

使用Trimethylacetic anhydride was used:in solid-phase oligonucleotide synthesisin kinetic resolution of racemic 2-hydroxy-γ-butyrolactones with diphenylacetic acidas acylation and esterification reagent for anilinesas acylation and esterification reagent for phenols