2-Butyl-3,5,5-trimethyl-2-cyclohexen-1-one

HCID 4100747CAS 35493-25-5

基本情報

標準SMILES: CCCCC1=C(C)CC(C)(C)CC1=O
InChIKey: QHQSVMOJQYNXSO-UHFFFAOYSA-N
分子式: C13H22O
平均分子量: 194.31 g/mol

名称と識別子

優先名称: 2-Butyl-3,5,5-trimethyl-2-cyclohexen-1-one
IUPAC: 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one

名称と別名

2-butyl-3,5,5-trimethyl-2-cyclohexen-1-one35493-25-5RefChem:468105668-009-82-butyl-3,5,5-trimethylcyclohex-2-en-1-onestarbld0026838SCHEMBL10011089QHQSVMOJQYNXSO-UHFFFAOYSA-NAKOS0243244242-butyl-3,5,5-trimethyl-2-cyclohexenone

データベース識別子

CAS: 35493-25-5
PubChem CID: 4100747
EC Number: 668-009-8

物性

構造計算による物性

XLogP: 3.5
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 258

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)