alpha-Hydroxy-gamma-butyrolactone

HCID 545831CAS 19444-84-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1OCCC1O
InChIKey: FWIBCWKHNZBDLS-UHFFFAOYSA-N
분자식: C4H6O3
평균 분자량: 102.09 g/mol
단동위원소 질량: 102.03169405

개요

structure in first source

이름 및 식별자

우선 이름: alpha-Hydroxy-gamma-butyrolactone
IUPAC: 3-hydroxyoxolan-2-one
영어명: ALPHA-HYDROXY-GAMMA-BUTYROLACTONE
분자식: C4H6O3
분자량: 102.09

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.4
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 7
형식 전하: 0
복잡도: 88.9

물리화학적 성질

끓는 점: 133 °C/10 · 133 °C/10 mmHg (lit.)
밀도: 1.309 g/mL · 1.309 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.468(lit.)
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
산도 계수 (pKa): 13.07 · 13.07±0.20(Predicted)
물리적 상태: 점성 액체
색상: 무색~황색으로 투명함
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)

화학적 성질

clear colorless to yellow viscous liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29322090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-36-26
F 고인화성물질: 3-10
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

일반 설명α-Hydroxy-γ-butyrolactone is a 5-membered cyclic ester. It was obtained via tin-conversion of biomass-derived 1,3-dihydroxyacetone (DHA) and formaldehyde.