3-아세틸티오-2-메틸프로판산

3-(Acetylthio)-2-methylpropanoic acid

HCID 118073

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 33325-40-5
표준 SMILES: CC(=O)SCC(C)C(=O)O
InChIKey: VFVHNRJEYQGRGE-UHFFFAOYSA-N
분자식: C6H10O3S
평균 분자량: 162.21 g/mol
단동위원소 질량: 162.03506518

개요

See also: D-beta-acetylthioisobutyric acid (annotation moved to).

이름 및 식별자

우선 이름: 3-(Acetylthio)-2-methylpropanoic acid
IUPAC: 3-acetylsulfanyl-2-methylpropanoic acid
현지명: 3-아세틸티오-2-메틸프로판산
영어명: 3-Acetylthio-2-methylpropanoic acid
분자식: C6H10O3S
분자량: 162.21

이름 및 동의어

33325-40-53-(Acetylthio)-2-methylpropanoic acidPropanoic acid, 3-(acetylthio)-2-methyl-3-Acetylthioisobutyric acidR696CMV409DTXSID90868398DAT-IBARefChem:496607DTXCID50816512277-856-93-acetylthio-2-methylpropanoic acid3-acetylsulfanyl-2-methylpropanoic acid

이름 더 보기

3-아세틸티오-2-메틸프로판산DKSI105thio-2-methyL3-Acetylthioisobutylic acidB-ACETYLMERCAPTOISOBUTYRIC ACID(R,S)-β-AcetylmercaptoisobutyrateBETA-ACETYLMERCAPTOISOBUTYRIC ACID2-(AcetylthioMethyl)propanoic Acid

Captopril EP Impurity G3-acetylthio-2-methylpropionic acid3-Acetylthio-2-methylpropionicacid3-(Acetylthio)-2-methylpropionic acid3-(Acetylsulfanyl)-2-methylpropanoic acid3-acetylsulfanyl-2-methylpropionic acid(RS)-3-ACETYLTHIO-2-METHYLPROPIONIC ACID3-MERCAPTO-2-METHYLPROPIONIC ACID ACETATE

데이터베이스 식별자

CAS: 33325-40-5、76497-39-7
PubChem CID: 118073
DTXSID: DTXSID90868398
UNII: R696CMV409
EC Number: 251-458-5
Nikkaji: J319.527I

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 79.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 144

물리화학적 성질

녹는점: 55 · 55-57°C
끓는 점: 276.5 · 276.5±23.0 °C(Predicted)
밀도: 1.213 · 1.213±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: Low-Melting Solid to Solid
산도 계수 (pKa): 4.22 · 4.22±0.10(Predicted)
색상: 흰색에서 황백색까지
LogP: 0.88 · 0.880 (est)
EPA: 3 · 3-(Acetylthio)-2-methylpropanoic acid (33325-40-5)

화학적 성질

White Solid

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.