4-(ベンジルオキシ)-1-ブタノール

4-Benzyloxy-1-butanol

HCID 562212

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4541-14-4
標準SMILES: OCCCCOCc1ccccc1
InChIKey: TYROJDFHUXSBHC-UHFFFAOYSA-N
分子式: C11H16O2
平均分子量: 180.24 g/mol
単同位体質量: 180.11502975

名称と識別子

優先名称: 4-Benzyloxy-1-butanol
IUPAC: 4-phenylmethoxybutan-1-ol
現地名: 4-(ベンジルオキシ)-1-ブタノール
英語名: 4-Benzyloxy-1-butanol
分子式: C11H16O2
分子量: 180.24

名称と別名

4-Benzyloxy-1-butanol4541-14-44-benzyloxybutanolDTXSID70340167RefChem:518508DTXCID90291248610-249-24-(Benzyloxy)butan-1-ol4-phenylmethoxybutan-1-ol4-benzyloxybutan-1-ol1-Butanol, 4-(phenylmethoxy)-MFCD00155211

名称をさらに表示

4-(ベンジルオキシ)-1-ブタノール4-(ベンジルオキシ)ブタン-1-オール4-ベンジルオキシブタン-1-オール4-ベンジルオキシ-1-ブタノール4-Benzyloxy-1-butano4-Benzyloxybutane-1-ol4-(Benzyloxy)butane-1-ol4-Benzyloxy-1-butanol 97%4-Benzyloxy-1-butanol,97%4-Benzyloxy-1-butanol, 96 %

4-(Benzyloxy)-1-butanolTetramethylene glycol monobenzyl ether1-Butanol, 4-(benzyloxy)-4-benyloxybutanol4-benzyloxybutyl alcohol4-benzyloxy-butan-1-ol4-(Benzyloxy);butan-1-olSCHEMBL96048

データベース識別子

CAS: 4541-14-4
PubChem CID: 562212
DTXSID: DTXSID70340167
EC Number: 610-249-2
Nikkaji: J99.563K

物性

構造計算による物性

XLogP: 1.6
極性表面積: 29.5 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 6
重原子数: 13
形式電荷: 0
複雑度: 109

物理化学的性質

沸点: 216 · 216-256 °C (lit.)
比重(密度): 1.025 g/mL · 1.025 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.513(lit.)
闪点: 109 °C · 109 °C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: Oil
酸解離定数(Pka): 15.07 · 15.07±0.10(Predicted)
比重: 1.025 · 1.025
色: Colourless
BRN: 1944253 · 1944253
InChI: InChI=1S/C11H16O2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKey: TYROJDFHUXSBHC-UHFFFAOYSA-N
SMILES: C(O)CCCOCC1=CC=CC=C1

化学的性質

化学的特性Clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

安全データ

wgk: 3
hs_code: 29094980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-Benzyloxy-1-butanol may be used for the preparation of ethyl 6-benzyloxy-2-hexenoate, via Swern oxidation and Wadsworth-Emmons olefination. It may be used as starting reagent for the synthesis of 4-(benzyloxy)butanal.

一般的な説明4-Benzyloxy-1-butanol can be prepared starting from butane-1,4-diol.