メシチレン酢酸

Mesitylacetic acid

HCID 78123CAS 4408-60-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C)c(CC(=O)O)c(C)c1
InChIKey: CQWMQAKKAHTCSC-UHFFFAOYSA-N
分子式: C11H14O2
平均分子量: 178.23 g/mol
単同位体質量: 178.09937969

名称と識別子

優先名称: Mesitylacetic acid
IUPAC: 2-(2,4,6-trimethylphenyl)acetic acid
現地名: メシチレン酢酸
英語名: MESITYLACETIC ACID
分子式: C11H14O2
分子量: 178.23

名称と別名

Mesitylacetic acid4408-60-02-(2,4,6-trimethylphenyl)acetic acid(2,4,6-Trimethylphenyl)acetic acidBenzeneacetic acid, 2,4,6-trimethyl-2,4,6-Trimethylbenzeneacetic Acid3D4D9H5LJWEINECS 224-556-0NSC 11348NSC-11348DTXSID40196032RefChem:811148

名称をさらに表示

メシチレン酢酸2,4,6-トリメチルベンゼン酢酸2，4，6‐トリメチルベンゼン酢酸2,4,6-トリメチルフェニル酢酸2-メシチル酢酸メシチル酢酸2-(2,4,6-トリメチルフェニル)酢酸Mesity aceti acid2,4,6-TMPACMesity acetic AcidVITAS-BB TBB000369RARECHEM AL BO 0305Mesitylaceticacid,98+%2-Mesityleneacetic acid

DTXCID50118523(2,4,6Trimethylphenyl)acetic acid224-556-02-Mesitylacetic acid2,4,6-Trimethylphenylacetic acidMesityleneacetic AcidMesitylessigsaureMFCD00014368

データベース識別子

CAS: 4408-60-0
PubChem CID: 78123
DTXSID: DTXSID40196032
UNII: 3D4D9H5LJW
EC Number: 224-556-0
Nikkaji: J205.788C

物性

構造計算による物性

XLogP: 2.5
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: 13
形式電荷: 0
複雑度: 177

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionWhite or cream powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 167 · 167-171 °C(lit.)
沸点: 270.46 °C · 270.46°C (rough estimate)
比重(密度): 1.0292 · 1.0292 (rough estimate)
屈折率: 1.509 · 1.5090 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.4 · 4.40±0.10(Predicted)
色: White to Light yellow to Light orange
BRN: 2209880 · 2209880
InChI: 1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey: CQWMQAKKAHTCSC-UHFFFAOYSA-N
SMILES: Cc1cc(C)c(CC(O)=O)c(C)c1
CAS データベース: 4408 · 4408-60-0(CAS DataBase Reference)

化学的性質

化学的特性White to tan solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryAn irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-37-26
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Mesitylacetic acid may be used to synthesize 2,4,6-trimethvlbenzyl mesitylacetate.

一般的な説明α2-Chloroisodurene and mesitylacetonitrile are formed as intermediates during the synthesis of mesitylacetic acid. Mesitylacetic acid can be synthesized from mesitylene.