디에틸3-히드록시글루타레이트

Diethyl 3-hydroxyglutarate

HCID 96259CAS 32328-03-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)CC(O)CC(=O)OCC
InChIKey: OLLQYIBTJXUEEX-UHFFFAOYSA-N
분자식: C9H16O5
평균 분자량: 204.22 g/mol
단동위원소 질량: 204.09977361

개요

structure in first source

이름 및 식별자

우선 이름: Diethyl 3-hydroxyglutarate
IUPAC: diethyl 3-hydroxypentanedioate
현지명: 디에틸3-히드록시글루타레이트
영어명: Diethyl 3-hydroxyglutarate
분자식: C9H16O5
분자량: 204.22

이름 및 동의어

Diethyl 3-hydroxyglutarate32328-03-3DTXSID10186061RefChem:587146DTXCID20108552250-992-6Diethyl 3-hydroxypentanedioateDiethyl-3-Hydroxyglutarate3-Hydroxyglutaric Acid Diethyl EsterMFCD00009202Pentanedioic acid, 3-hydroxy-, diethyl esterSCHEMBL1258369

이름 더 보기

디에틸3-히드록시글루타레이트Einecs 250-992-6Diethyl 3-hydroxygluDiethyl-3-hdroxyglutarateLevocarnitine Impurity 63Phenyl Acetate Impurity 62Diethyl3-Hydroxyglutarate>iethyl3-hydroxypentanedioateDIETHYL-BETA-HYDROXYGLUTARATEDiethyl 3-hydroxyglutarate 95%

Diethyl- .beta.-hydroxyglutarateNSC62681NSC 62681NSC-62681D3196H10819EN300-1588681Diethyl3-hydroxyglutarate

데이터베이스 식별자

CAS: 32328-03-3
PubChem CID: 96259
DTXSID: DTXSID10186061
EC Number: 250-992-6
Nikkaji: J236.701G

물성

구조 계산 물성

XLogP: 0
극성 표면적: 72.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 8
무거운 원자 수: 14
형식 전하: 0
복잡도: 170

물리화학적 성질

끓는 점: 156 · 156-157 °C/23 mmHg (lit.)
밀도: 1.103 g/mL · 1.103 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.439(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 13.6 · 13.60±0.20(Predicted)
색상: 무색~연황색
BRN: 1709448 · 1709448
InChI: InChI=1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3
InChIKey: OLLQYIBTJXUEEX-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(O)CC(OCC)=O
NIST: 3 · Diethyl 3-hydroxyglutarate(32328-03-3)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

wgk: 3
HS 번호: 29181990
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Diethyl 3-hydroxyglutarate (D3HG) is an important organic compound or pharmaceutical intermediate ingredient. It has antihypercholesterolaemic properties. D3HG can be hydrolysed enzymatically to produce the major enantiomer pure mono ester (3S)-4-carbamoyl-3-hydroxybutanoate ethyl ester.