기본 정보
- 표준 SMILES
CC(C)(O)C(=O)O- InChIKey
BWLBGMIXKSTLSX-UHFFFAOYSA-N- 분자식
- C4H8O3
- 평균 분자량
- 104.1 g/mol
- 단동위원소 질량
- 104.04734412
개요
2-hydroxyisobutyric acid is a 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether. It has a role as a human xenobiotic metabolite. It is functionally related to an isobutyric acid. It is a conjugate acid of a 2-hydroxyisobutyrate.
이름 및 식별자
- 우선 이름
- 2-Hydroxyisobutyric acid
- IUPAC
- 2-hydroxy-2-methylpropanoic acid
- 현지명
- 2-하이드록시-2-메틸프로판산
- 영어명
- 2-Hydroxyisobutyric acid
- 분자식
- C4H8O3
- 분자량
- 104.1
이름 및 동의어
2-HYDROXYISOBUTYRIC ACID594-61-62-Methyllactic acid2-Hydroxy-2-methylpropanoic acidAcetonic acidalpha-Hydroxyisobutyric acidHydroxydimethylacetic acidPropanoic acid, 2-hydroxy-2-methyl-Lactic acid, 2-methyl-alpha-Hydroxyisobutanoic acid2-hydroxy-2-methyl-propanoic acidDTXSID4032954
이름 더 보기
2-하이드록시-2-메틸프로판산메틸락틱애씨드2-hydroxyisobutyrateα-Hydroxyisobutyric acid|á-Hydroxyisobutyric acid2-hydroxy-2-methylpropanoate2-HYDROXY-2-METHYLPROPIONIC ACID(CH3)2COHCOOHMETHYL LACTIC ACID
alpha-Hydroxy-alpha-methylpropanoic acidDMW250U2HFNSC-4505NSC-402158DTXCID2012954CHEBI:50129RefChem:87569209-848-8
데이터베이스 식별자
- CAS
594-61-6- PubChem CID
- 11671
- DTXSID
DTXSID4032954- ChEMBL
CHEMBL1345148- ChEBI
CHEBI:50129- UNII
- DMW250U2HF
- EC Number
- 209-848-8
- Nikkaji
- J2.707C
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 84.9
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]
SpringerMaterials PropertiesBoiling point
LogP
-0.36
-0.36
Boiling Point
212.00 °C. @ 760.00 mm Hg
212 °C @760 [mm Hg]
Melting Point
82.5 °C
82.5 °C
Physical Description
White crystalline solid; [Sigma-Aldrich MSDS]
Solid
물리화학적 성질
- 녹는점
- 76 · 76-80 °C(lit.)
- 끓는 점
- 84 °C1.5 · 84 °C1.5 mm Hg(lit.)
- 밀도
- 11412 · 11412
- 굴절률
- 1.4761 · 1.4761 (estimate)
- 인화점
- 114 °C/12mm · 114°C/12mm
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 10 %, · 물: 용해성 10%, 투명하거나 매우 약간 흐릿함, 무색
- 산도 계수 (pKa)
- 1 · pK1:3.717 (25°C,μ=0.1)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 수용성
- 물, 에테르, 알코올, 메탄올 및 뜨거운 벤젠에 용해됩니다.
- BRN
- 1744739 · 1744739
- 화장품 원료 기능
- 향기
- InChI
- 1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
- InChIKey
- BWLBGMIXKSTLSX-UHFFFAOYSA-N
- SMILES
- CC(C)(O)C(O)=O
- LogP
- -0.36 · -0.360
- NIST
- 2 · Propanoic acid, 2-hydroxy-2-methyl-(594-61-6)
- EPA
- 2 · Propanoic acid, 2-hydroxy-2-methyl- (594-61-6)
화학적 성질
white to off-white needle-like crystals or
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 42% (55 of 131) of reports.
Danger
H315 (53.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 131 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 2-hydroxy-2-methyl-
Status: Active Update: 12-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25201
2-Hydroxyisobutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Butyric acid.
Hazard Classes and CategoriesSkin Irrit. 2 (53.4%)
안전 및 보호
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29181980
- risk_code
- 37/38-41-36/37/38
- hazard_code
- Xi
- safety_code
- 26-39-25-36
- 기존화학 물질
- KE-20681
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
용도 및 제조
General Manufacturing InformationPropanoic acid, 2-hydroxy-2-methyl-: ACTIVE
응용 분야
용도2-Hydroxyisobutyric acid is used as background electrolyte for separation and detection of the metal ions by on-line cyclic voltammetry.
일반 설명α-Hydroxyisobutyric acid (2-hydroxyisobutyric acid) is the building block for polymer synthesis. It forms complexes with Eu(III) and has been studied by time resolved fluorescence spectroscopy.
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추가 설명
정의ChEBI: A 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether.
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