CAS 480-63-7 2,4,6-Trimethylbenzoic acid (HCID 10194)

基本情報

CAS: 480-63-7
標準SMILES: Cc1cc(C)c(C(=O)O)c(C)c1
InChIKey: FFFIRKXTFQCCKJ-UHFFFAOYSA-N
分子式: C10H12O2
平均分子量: 164.2 g/mol
単同位体質量: 164.08372962

概要

2,4,6-trimethylbenzoic acid is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate.

名称と識別子

優先名称: 2,4,6-Trimethylbenzoic acid
IUPAC: 2,4,6-trimethylbenzoic acid
現地名: 2,4,6-トリメチル安息香酸
英語名: 2,4,6-Trimethylbenzoic acid
分子式: C10H12O2
分子量: 164.2

名称と別名

2,4,6-TRIMETHYLBENZOIC ACID480-63-7Mesitylenecarboxylic acidbeta-Isodurylic acidBenzoic acid, 2,4,6-trimethyl-Mesitylene carboxylic acidDTXSID60482004PU2HG6787NSC-1119DTXCID4028175CHEBI:64830RefChem:442962

名称をさらに表示

2,4,6-トリメチル安息香酸β-イソデュリル酸2,4,6-トリメチルベンゼンカルボン酸β-イソズリル酸メシチレンカルボン酸メシト酸β-イソジュリル酸TMBAb-Isodurylic acidRARECHEM AL BO 0328beta-isodurylicacid2,4,6-TrimethylbenzoTriMethylbenzoic aci6-TriMethylbenzoic acid

207-553-9Mesitoic acid2,4,6-trimethyl-benzoic acid.beta.-Isodurylic acid2,4,6-TrimethylbenzoicacidMFCD00002481NSC1119Tox21_303453

データベース識別子

CAS: 480-63-7
PubChem CID: 10194

物性

構造計算による物性

XLogP: 2.6
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: 1
重原子数: 12
形式電荷: 0
複雑度: 165

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

LogP3.69

Collision Cross Section140.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6048200]

物理化学的性質

融点: 152 · 152-155 °C (lit.)
沸点: 288.61 °C · 288.61°C (estimate)
比重(密度): 1.067 · 1.0670 (estimate)
屈折率: 1.5198 · 1.5198 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 1 · pK1:3.448 (25°C)
色: ホワイトからオフホワイト
水溶解度: 722.5 mg/L · 722.5mg/L(温度記載なし)
BRN: 1866187 · 1866187
InChI: 1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
InChIKey: FFFIRKXTFQCCKJ-UHFFFAOYSA-N

安全と法規制

GHS分類

GHS Classification · 4 件

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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBenzoic acid, 2,4,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DI0887010
hs_code: 29163900
risk_code: 20/21/22
化審法: (3)-4518
hazard_code: Xn
safety_code: 22-24/25-36
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2,4,6-trimethyl-: ACTIVE

応用分野

用途有機合成原料。

使用Mesitoic acid can be used for its antioxidant.

調製方法

純化方法Crystallise mesitoic acid from water, ligroin or carbon tetrachloride [Ohwada et al. J Am Chem Soc 108 3029 1986]. [Beilstein 9 H 553, 9 I 214, 9 II 360, 9 III 2489, 9 IV 1854.]

上流・下流製品情報

上流原料

化合物ノート

読み込み中…

2,4,6-トリメチル安息香酸