4-ブチルベンズアルデヒド

4-Butylbenzaldehyde

HCID 70988CAS 1200-14-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCc1ccc(C=O)cc1
InChIKey: ARIREUPIXAKDAY-UHFFFAOYSA-N
分子式: C11H14O
平均分子量: 162.23 g/mol
単同位体質量: 162.10446507

名称と識別子

優先名称: 4-Butylbenzaldehyde
IUPAC: 4-butylbenzaldehyde
現地名: 4-ブチルベンズアルデヒド
英語名: 4-n-Butylbenzaldehyde
分子式: C11H14O
分子量: 162.23

名称と別名

4-Butylbenzaldehyde1200-14-2Benzaldehyde, 4-butyl-p-ButylbenzaldehydeSX6J8M5Z5HEINECS 214-851-2BENZALDEHYDE, P-BUTYL-DTXSID0061616ARIREUPIXAKDAY-UHFFFAOYSA-RefChem:520630DTXCID0033544214-851-2

名称をさらに表示

4-ブチルベンズアルデヒドp-ブチルベンズアルデヒドｐブチルベンズアルデヒドbutylbenzaldehydeSKL0904-butyl-benzaldehyd4-Butylbenzaldehyde,99%4-Butylbenzaldehyde >(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid methyl ester

InChI=1/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H34-N-BUTYLBENZALDEHYDEMFCD00040751p-n-Butylbenzaldehyde4-butylbenzaldehyd4-butyl-benzaldehydep-butyl-benzaldehyde, hUNII-SX6J8M5Z5H

データベース識別子

CAS: 1200-14-2
PubChem CID: 70988
DTXSID: DTXSID0061616
ChEMBL: CHEMBL242748
UNII: SX6J8M5Z5H
EC Number: 214-851-2
Nikkaji: J150.371E

物性

構造計算による物性

XLogP: 3.2
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: 4
重原子数: 12
形式電荷: 0
複雑度: 123

物理化学的性質

融点: -43 °C · -43°C
沸点: 250 · 250-263 °C(lit.)
比重(密度): 0.968 g/mL · 0.968 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.522(lit.)
闪点: 96 · 96-98°C/5mm
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: clear liquid
色: Colorless to Yellow
BRN: 2208267 · 2208267
InChI: 1S/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H3
InChIKey: ARIREUPIXAKDAY-UHFFFAOYSA-N
SMILES: CCCCc1ccc(C=O)cc1
CAS データベース: 1200 · 1200-14-2(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzaldehyde, 4-butyl- (1200-14-2)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 2912290090
risk_code: 22-36/37/38
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids