4-(1,1-ジメチルプロピル)シクロヘキサノール

Cyclohexanol, 4-(1,1-dimethylpropyl)-

HCID 79302CAS 20698-29-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(C)(C)C1CCC(O)CC1
InChIKey: VDQZABQVXYELSI-UHFFFAOYSA-N
分子式: C11H22O
平均分子量: 170.29 g/mol
単同位体質量: 170.16706532

名称と識別子

優先名称: Cyclohexanol, 4-(1,1-dimethylpropyl)-
IUPAC: 4-(2-methylbutan-2-yl)cyclohexan-1-ol
現地名: 4-(1,1-ジメチルプロピル)シクロヘキサノール
英語名: 4-TERT-AMYLCYCLOHEXANOL
分子式: C11H22O
分子量: 170.29

名称と別名

p-tert-AmylcyclohexanolCyclohexanol, 4-(1,1-dimethylpropyl)-Cyclohexanol, 4-tert-pentyl-4-tert-PentylcyclohexanolNSC 1246EINECS 226-311-3NSC 21165RefChem:580672Cyclohexanol, 4-tert-pentyl-(8CI)226-311-35349-51-920698-30-0

名称をさらに表示

4-tert-アミル-1-シクロヘキサノールp-tert-アミルシクロヘキサノール4-(1,1-ジメチルプロピル)シクロヘキサノール4-(2-メチルブタン-2-イル)シクロヘキサン-1-オール4-tert-Amyl-1-cyclohexanolpara-tert-amyl cyclohexanol4-(1,1-Dimethylpropyl)cyclohexanol4-tert-pentylcyclohexanol, cis + trans4-tert-Amylcyclohexanol, cis + trans, 99%4-tert-Amylcyclohexanol,cis/transmixedisomers

4-Tert-Amylcyclohexanol4-(tert-Pentyl)cyclohexanoltrans-4-tert-Amylcyclohexanoltrans-4-(tert-Pentyl)cyclohexanol20698-29-7CIS-4-TERT-PENTYLCYCLOHEXANOLTRANS-4-TERT-PENTYLCYCLOHEXANOL4-(2-methylbutan-2-yl)cyclohexan-1-ol

データベース識別子

CAS: 20698-29-7、20698-30-0、5349-51-9
PubChem CID: 79302
DTXSID: DTXSID9040716
ChEMBL: CHEMBL3183330
UNII: CE5FR4RF6H、X0DQ676P08
EC Number: 226-311-3、606-605-1
Nikkaji: J217.914H

物性

構造計算による物性

XLogP: 3.6
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 132

物理化学的性質

融点: 24 · 24-27 °C(lit.)
沸点: 154 · 154-155 °C40 mm Hg(lit.)
比重(密度): 0.903 g/mL · 0.903 g/mL at 25 °C(lit.)
屈折率: 1.4637 · 1.4637 (estimate)
闪点: 230 °F · >230 °F
化粧品成分の機能: 香料
LogP: 3.601 · 3.601 (est)
CAS データベース: 5349 · 5349-51-9(CAS DataBase Reference)
EPAの化学物質情報: 4 · Cyclohexanol, 4-(1,1-dimethylpropyl)- (5349-51-9)

安全と法規制

GHS分類

GHS Classification · 6 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 132 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Regulatory Information · 2 件

Chemical: Cyclohexanol, 4-tert-pentyl-

Cyclohexanol, 4-(1,1-dimethylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Cyclohexanol, 4-tert-pentyl-: Human health tier I assessment

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

化学と産業

用途と製造

General Manufacturing InformationCyclohexanol, 4-(1,1-dimethylpropyl)-: INACTIVE

サプライヤー3 社

Carbone Scientific CO., LTD[email protected]

CHEMSAMPCO[email protected]

3B Scientific Corporation[email protected]