4-(1,1-ジメチルエチル)-β-メチルベンゼン-1-プロパノール

Benzenepropanol, 4-(1,1-dimethylethyl)-beta-methyl-

HCID 92013CAS 56107-04-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(CO)Cc1ccc(C(C)(C)C)cc1
InChIKey: SJMDLCVBSNYMMJ-UHFFFAOYSA-N
分子式: C14H22O
平均分子量: 206.32 g/mol
単同位体質量: 206.16706532

名称と識別子

優先名称: Benzenepropanol, 4-(1,1-dimethylethyl)-beta-methyl-
IUPAC: 3-(4-tert-butylphenyl)-2-methylpropan-1-ol
現地名: 4-(1,1-ジメチルエチル)-β-メチルベンゼン-1-プロパノール
英語名: 3-(p-tert-butylphenyl)-2-methylpropanol
分子式: C14H22O
分子量: 206.32

名称と別名

3-(p-tert-Butylphenyl)-2-methylpropanolBenzenepropanol, 4-(1,1-dimethylethyl)-beta-methyl-3-(4-tert-Butylphenyl)-2-methylpropyl alcoholBenzenepropanol, 4-(1,1-dimethylethyl)-.beta.-methyl-EINECS 259-996-2DTXSID30866535EC 259-996-2NSC 20782RefChem:563657DTXCID70814813259-996-256107-04-1

名称をさらに表示

4-(1,1-ジメチルエチル)-β-メチルベンゼン-1-プロパノール3-(4-tert-ブチルフェニル)-2-メチル-1-プロパノール2-メチル-3-(4-tert-ブチルフェニル)-1-プロパノール3-(4-tert-ブチルフェニル)-2-メチルプロパン-1-オール4-(1,1-Dimethylethyl)-β-methylbenzene-1-propanol4-(1,1-dimethylethyl)-.beta.-methyl-Benzenepropanol

3-(4-tert-butylphenyl)-2-methylpropan-1-ol3-(4-(tert-butyl)phenyl)-2-methylpropan-1-olMFCD00458910NSC207823-(4-tert-Butyl-phenyl)-2-methyl-propan-1-ol3-[4-(tert-butyl)phenyl]-2-methylpropan-1-ol3-(4-tert-Butylphenyl)-2-methyl-propan-1-olSCHEMBL444104

データベース識別子

CAS: 56107-04-1
PubChem CID: 92013
DTXSID: DTXSID30866535
EC Number: 259-996-2
Nikkaji: J296.570D

物性

構造計算による物性

XLogP: 4
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: 4
重原子数: 15
形式電荷: 0
複雑度: 172

実験および物理化学的性質

FragrancesFragrance Ingredient (3-(p-tert-Butylphenyl)-2-methylpropanol) -> IFRA transparency List

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

沸点: 302.4 · 302.4±11.0 °C(Predicted)
比重(密度): 0.938 · 0.938±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
酸解離定数(Pka): 14.96 · 14.96±0.10(Predicted)
化粧品成分の機能: 香料
LogP: 3.837 · 3.837 (est)
EPAの化学物質情報: 4 · Benzenepropanol, 4-(1,1-dimethylethyl)-.beta.-methyl- (56107-04-1)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 28.1% (65 of 231) of reports.

Warning

H302 (26.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P333+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 231 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.