2-하이드록시-3-메틸발레르산

2-Hydroxy-3-methylpentanoic acid

HCID 164623

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 488-15-3
표준 SMILES: CCC(C)C(O)C(=O)O
InChIKey: RILPIWOPNGRASR-UHFFFAOYSA-N
분자식: C6H12O3
평균 분자량: 132.16 g/mol
단동위원소 질량: 132.07864424

이름 및 식별자

우선 이름: 2-Hydroxy-3-methylpentanoic acid
IUPAC: 2-hydroxy-3-methylpentanoic acid
현지명: 2-하이드록시-3-메틸발레르산
영어명: 2-hydroxy-3-methylvaleric acid
분자식: C6H12O3
분자량: 132.16

이름 및 동의어

2-hydroxy-3-methylpentanoic acid488-15-32-Hydroxy-3-methylvaleric acidalpha-hydroxy-beta-methylvaleric acidCHEBI:133083DTXSID70862016RefChem:473154DTXCID40203836alpha-hydroxy-3-methylpentanoic acid207-671-0Pentanoic acid, 2-hydroxy-3-methyl-MFCD14624640

이름 더 보기

2-하이드록시-3-메틸발레르산D-Isoleucic acidAficamten Impurity 122-Hydroxy-3-Methylpentadioic Acid2-DL-HYDROXY-3-METHYL PENTANOIC ACID

2-Hydroxy-3-methylpentanoic Acid (Mixture of Diastereomers)HMVA2-hydroxy-3-methylpentanoicacid2-Hydroxy-3-methylvaleric Acid; alpha-Hydroxy-beta-methylvaleric Acid59653-35-9EINECS 207-671-0(2R,3R)-2-hydroxy-3-methyl-pentanoic acidValine Impurity 157

데이터베이스 식별자

CAS: 488-15-3
PubChem CID: 164623
DTXSID: DTXSID70862016
ChEBI: CHEBI:133083
EC Number: 207-671-0
Nikkaji: J182.234I

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 100

실험 및 물리화학적 성질

Kovats Retention Index1142.6

물리화학적 성질

녹는점: 50 · 50-53℃
끓는 점: 131 · 131-132℃ (12 Torr)
저장 조건: Refrigerator
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 황백색까지
주요 응용: 임상 시험
InChI: 1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
InChIKey: RILPIWOPNGRASR-UHFFFAOYSA-N
SMILES: OC(C(O)C(C)CC)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Hydroxy-3-methylpentanoic Acid (Mixture of Diastereomers) can be used as a metabolite as a diagnostic for autism spectrum disorder in children with gastrointestinal symptoms.

공급사24 곳

艾吉析科技（上海）有限公司17717235263 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

南京望知星医药科技有限公司18569809817 · [email protected]

山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]

上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]

추가 설명

정의ChEBI: A branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2.

화합물 노트

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