2-Acetoxypropionic Acid

HCID 79041CAS 3853-80-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)OC(C)C(=O)O
InChIKey: WTLNOANVTIKPEE-UHFFFAOYSA-N
分子式: C5H8O4
平均分子量: 132.11 g/mol
単同位体質量: 132.04225874

概要

RN given refers to cpd without isomeric designation

名称と識別子

優先名称: 2-Acetoxypropionic Acid
IUPAC: 2-acetyloxypropanoic acid
英語名: (+/-)-2-ACETOXYPROPIONIC ACID
分子式: C5H8O4
分子量: 132.11

名称と別名

535-17-12-Acetoxypropionic acidAcetolactatealpha-acetolactateDTXSID701313512RefChem:462804DTXCID401460182663-442-92-Acetoxypropanoic acid(+/-)-2-Acetoxypropionic acidAcetyllactic acidO-Acetyllactic acid

名称をさらに表示

RARECHEM AX KI 1004(+/-)2-Acetoxypropionic acid(+/-)-2-Acetoxypropionicacidpurum()-2-ACETOXYPROPIONIC ACID PURUM 98%

alpha-Acetoxypropionic acid2-acetyloxypropanoic acid3853-80-3Propanoic acid, 2-(acetyloxy)-2-(acetyloxy)propanoic acidLactic acid, acetate2-AcetoxypropionicAcidMFCD00674491

データベース識別子

CAS: 3853-80-3、535-17-1
PubChem CID: 79041
DTXSID: DTXSID701313512
UNII: 9QA2F3GU47
EC Number: 609-562-7、663-442-9
Nikkaji: J2.433.030C、J6.342H

物性

構造計算による物性

XLogP: 0.1
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 129

物理化学的性質

沸点: 164.01 °C · 164.01°C (rough estimate)
比重(密度): 1.176 g/mL · 1.176 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.423

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 40 reports by companies from 3 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]