Pentamethylbenzene

HCID 12784CAS 700-12-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C)c(C)c(C)c1C
InChIKey: BEZDDPMMPIDMGJ-UHFFFAOYSA-N
分子式: C11H16
平均分子量: 148.24 g/mol
単同位体質量: 148.12520051

概要

Pentamethylbenzene is a methylbenzene that is benzene in which five of the hydrogens are replaced by methyl groups.

名称と識別子

優先名称: Pentamethylbenzene
IUPAC: 1,2,3,4,5-pentamethylbenzene
英語名: Pentamethylbenzene
分子式: C11H16
分子量: 148.24474

名称と別名

PENTAMETHYLBENZENE1,2,3,4,5-Pentamethylbenzene700-12-9Benzene, pentamethyl-Benzene, 1,2,3,4,5-pentamethyl-H6JLD3AI98NSC-1889DTXSID6061024CHEBI:38998pentamethylenebenzeneRefChem:171397DTXCID8046614

名称をさらに表示

211-837-8PentamethylbenzolMFCD00008522NSC 1889EINECS 211-837-8Pentamethylbenzene, 98%UNII-H6JLD3AI981,3,4,5-Pentamethylbenzene

データベース識別子

CAS: 700-12-9
PubChem CID: 12784
DTXSID: DTXSID6061024
ChEMBL: CHEMBL5316190
ChEBI: CHEBI:38998
UNII: H6JLD3AI98
EC Number: 211-837-8
Nikkaji: J6.940J

物性

構造計算による物性

XLogP: 4.6
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 114

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Hydrocarbons

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP4.56

Vapor Pressure0.03 [mmHg]

Physical DescriptionWhite solid; [Alfa Aesar MSDS]

物理化学的性質

融点: 54.5 °C · 54.5 °C
沸点: 232 °C · 232 °C
比重(密度): 0.921 g/cm3 · 0.921 g/cm3

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H228 (94.1%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationPentamethylbenzene: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryInduces hepatic microsomal cytochrome P-450 & associated monooxygenases. [ChemIDplus] May cause irritation; [Alfa Aesar MSDS] See Hexamethylbenzene.

Hazard Classes and CategoriesFlam. Sol. 1 (94.1%)