4-ベンジルオキシ酪酸

4-(Benzyloxy)butanoic acid

HCID 562201CAS 10385-30-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CCCOCc1ccccc1
InChIKey: CXEFZVVLTJQWBF-UHFFFAOYSA-N
分子式: C11H14O3
平均分子量: 194.23 g/mol
単同位体質量: 194.09429431

名称と識別子

優先名称: 4-(Benzyloxy)butanoic acid
IUPAC: 4-phenylmethoxybutanoic acid
現地名: 4-ベンジルオキシ酪酸
英語名: 4-BENZYLOXYBUTYRIC ACID
分子式: C11H14O3
分子量: 194.23

名称と別名

4-(Benzyloxy)butanoic acid10385-30-5DTXSID30340163RefChem:515254DTXCID50291244628-164-44-Benzyloxybutyric acid4-phenylmethoxybutanoic acid4-(benzyloxy)butyric acidButanoic acid, 4-(phenylmethoxy)-MFCD013212574-Benzyloxybutanoic Acid

名称をさらに表示

4-(ベンジルオキシ)ブタン酸4-(ベンジルオキシ)酪酸4-ベンジルオキシ酪酸KML-24CML-0094-Benzyloxybutyric acid 95%4-(Phenylmethoxy)butanoic acidButanoic acid,4-(phenylMethoxy)-

Butyric acid, 4-(benzyloxy)-4-(Benzyloxy)butanoicacid4-Benzyloxy-butyric acidSCHEMBL2911944-(Benzyloxy)butanoic acid #4-Benzyloxybutyric acid, 95%AKOS000187756CS-W022004

データベース識別子

CAS: 10385-30-5
PubChem CID: 562201
DTXSID: DTXSID30340163
EC Number: 628-164-4
Nikkaji: J117.519J

物性

構造計算による物性

XLogP: 1.4
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 6
重原子数: 14
形式電荷: 0
複雑度: 162

物理化学的性質

沸点: 135 °C/0.3 · 135 °C/0.3 mmHg (lit.)
比重(密度): 1.097 g/mL · 1.097 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.512(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
酸解離定数(Pka): 4.63 · 4.63±0.10(Predicted)
外見: Oil
色: Colourless to Pale Yellow
InChI: InChI=1S/C11H14O3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
InChIKey: CXEFZVVLTJQWBF-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCOCC1=CC=CC=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
ridadr: UN 3265 8/PG 2
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用4-Benzyloxybutyric acid may be used in the synthesis of benzyloxybutyryl (BOB) esters of alcohols by standard acylation techniques or by the Jacobsen asymmetric nucleophilic ring opening of epoxides.

一般的な説明4-Benzyloxybutyric acid can be synthesized from γ-butyrolactone. It participates in the asymmetric total synthesis of erythromycin.