CAS 3739-30-8 (+-)-2-Hydroxy-2-methylbutyric acid (HCID 95433)

개요

2-hydroxy-2-methylbutyric acid is a branched-chain fatty acid that is 2-methylbutyric acid substituted at C-2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It is functionally related to a 2-methylbutyric acid.

이름 및 식별자

우선 이름: (+-)-2-Hydroxy-2-methylbutyric acid
IUPAC: 2-hydroxy-2-methylbutanoic acid
현지명: 2-히드록시-2-메틸부틸산
영어명: 2-Hydroxy-2-methylbutyric acid
분자식: C5H10O3
분자량: 118.13

이름 및 동의어

2-Hydroxy-2-methylbutyric acid3739-30-8Butanoic acid, 2-hydroxy-2-methyl-CHEBI:68454(+-)-2-Hydroxy-2-methylbutyric acidRefChem:473083223-120-72-Hydroxy-2-methylbutanoic acidMFCD000044762-hydroxy-2-methyl-butanoic acid2-Hydroxy-2-methyl-n-butyric acid2-hydroxy-2-methyl-butyric acid

이름 더 보기

2-히드록시-2-메틸부틸산2-하이드록시-2-메틸부티르산DK7642-Hydroxy-2-methylbu2-hydroxy-2-methyl-butanoicaci2-Methyl-2-hydroxybutanoic acid2-Ethyl-2-hydroxypropionic acid2-Hydroxy-2-methylbutyricAcid>Butanoic acid, 2-hydroxy-2-methyl-

2-Hydroxy-2-Methyl Butyric acid2-hydroxy-2-methylbutanoicacid2-Hydroxy-2-methylbutanoate2-Methyl-2-hydroxybutyric acidEINECS 223-120-7alpha-Hydroxy-alpha-methylbutyric acidAI3-188832-Hydroxy-2-methylbutyrate

데이터베이스 식별자

CAS: 3739-30-8
PubChem CID: 95433
DTXSID: DTXSID70863265
ChEBI: CHEBI:68454
EC Number: 223-120-7
Nikkaji: J186D

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 99.8

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

Melting Point74 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 73 · 73-75 °C (lit.)
끓는 점: 109 °C · 109 °C / 9mmHg
밀도: 1.144 · 1.144±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 1 · pK1:3.991 (18°C)
색상: 흰색에서 거의 흰색
수용성: 거의 투명하게
InChI: 1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
SMILES: CCC(C)(O)C(O)=O
NIST: 2 · 2-Hydroxy-2-methylbutyric acid(3739-30-8)

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Butanoic acid , 2-hydroxy-2-methyl-

Butanoic acid, 2-hydroxy-2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2918199890
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

응용 분야 · 1건

용도2-Hydroxy-2-methylbutyric acid can be used as:A complexing agent in a new electrolytic system, applicable in the isotachophoretic lanthanide separation.An aldehyde surrogate to prepare pyrrolo[1,2-a]quinoxaline derivatives by reacting with 2-(1H-pyrrol-1-yl)aniline.A starting material to synthesize Cr(V) reagent named sodium bis(2-hydroxy-2-methylbutyrato)oxochromate(V) (Aldrich cat. no. ALD00006) applicable in the total synthesis of ()-taxuyunnanine D.