alpha-Hydroxy-gamma-butyrolactone (HCID 545831)

概要

structure in first source

名称と識別子

優先名称: alpha-Hydroxy-gamma-butyrolactone
IUPAC: 3-hydroxyoxolan-2-one
現地名: α-ヒドロキシ-γ-ブチロラクトン
英語名: ALPHA-HYDROXY-GAMMA-BUTYROLACTONE
分子式: C4H6O3
分子量: 102.09

名称と別名

19444-84-9alpha-Hydroxy-gamma-butyrolactone2-Hydroxy-gamma-butyrolactoneL5D4QZ05QR2(3H)-Furanone, dihydro-3-hydroxy-RefChem:87481692-561-93-Hydroxydihydrofuran-2(3H)-one3-hydroxyoxolan-2-one3-Hydroxytetrahydrofuran-2-one2(3H)-Furanone, dihydrohydroxy-MFCD00134268

名称をさらに表示

α-ヒドロキシ-γ-ブチロラクトン3-ヒドロキシ-4,5-ジヒドロフラン-2(3H)-オン3-ヒドロキシ-4,5-ジヒドロ-2(3H)-フラノン3-ヒドロキシテトラヒドロフラン-2-オン3-ヒドロキシジヒドロフラン-2(3H)-オン2-ヒドロキシブチロラクトン3-ヒドロキシオキソラン-2-オン2-ヒドロキシ-Γ-ブチロラクトン2‐ヒドロキシ‐Γ‐ブチロラクトン2-Hydroxytetrahydrofuran-2-oneAKOS 224Empagliflozin-C-13-Hydroxyoxolane-2-one2-Hydroxybutyrolactone.Alpha-hydroxybutylactonea-Hydroxy-g-butyrolactone

a-Hydroxy-?-butyrolactoneDihydro-3-hydroxy-2(3H)-furanone2-hydroxybutyrolactoneEC 692-561-93-hydroxydihydrofuran-2-one?-Hydroxy-?-butyrolactoneUNII-L5D4QZ05QRDTXSID00941181

データベース識別子

CAS: 19444-84-9
PubChem CID: 545831
DTXSID: DTXSID00941181
UNII: L5D4QZ05QR
EC Number: 692-561-9
Nikkaji: J383.007A

物性

構造計算による物性

XLogP: -0.4
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: 0
重原子数: 7
形式電荷: 0
複雑度: 88.9

物理化学的性質

沸点: 133 °C/10 · 133 °C/10 mmHg (lit.)
比重(密度): 1.309 g/mL · 1.309 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.468(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（少量）、メタノール（少量）
酸解離定数(Pka): 13.07 · 13.07±0.20(Predicted)
外見: 粘性液体
色: 無色透明～黄色
BRN: 80587 · 80587
InChI: InChI=1S/C4H6O3/c5-3-1-2-7-4(3)6/h3,5H,1-2H2
InChIKey: FWIBCWKHNZBDLS-UHFFFAOYSA-N
SMILES: O1CCC(O)C1=O
LogP: -1.83 · -1.830 (est)
CAS データベース: 19444 · 19444-84-9(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to yellow viscous liquid

安全と法規制

GHS分類

GHS Classification · 4 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 2 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

Regulatory InformationStatus: Active Update: 17-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12782

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 3-10
wgk: 3
hs_code: 29322090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 23-24/25-36-26
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

一般的な説明α-Hydroxy-γ-butyrolactone is a 5-membered cyclic ester. It was obtained via tin-conversion of biomass-derived 1,3-dihydroxyacetone (DHA) and formaldehyde.

調製方法

純化方法It has been purified by repeated fractionation and forms a colourless liquid. It has to be distilled at high vacuum; otherwise it will dehydrate. The acetox