기본 정보
- CAS
565-70-8- 표준 SMILES
CCC(O)C(=O)O- InChIKey
AFENDNXGAFYKQO-UHFFFAOYSA-N- 분자식
- C4H8O3
- 평균 분자량
- 104.1 g/mol
- 단동위원소 질량
- 104.04734411
이름 및 식별자
- 우선 이름
- 2-Hydroxybutyric Acid
- IUPAC
- 2-hydroxybutanoic acid
- 현지명
- DL-2-하이드록시-N-부티르산
- 영어명
- DL-2-Hydroxybutyric Acid
- 분자식
- C4H8O3
- 분자량
- 104.1
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
565-70-8、600-15-7- PubChem CID
- 11266
- DTXSID
DTXSID8041903- ChEMBL
CHEMBL567588- ChEBI
CHEBI:1148- UNII
- O0ADR0I4H5
- EC Number
- 209-985-3
- Nikkaji
- J130.629D、J2.433.029J
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 69
실험 및 물리화학적 성질
Collision Cross Section
124.67 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
120.5 Ų [M-H]-
물리화학적 성질
- 녹는점
- 44 °C · 44 °C
- 끓는 점
- 260 °C · 260 °C
- 밀도
- 1.125 · 1.1250
- 굴절률
- 1.4298 · 1.4298 (589.3 nm 20℃)
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 1 · pK1:3.65 (30°C)
- 색상
- 흰색에서 황백색까지
- Merck
- 14 · 14,4816
- InChI
- InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
- InChIKey
- AFENDNXGAFYKQO-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(O)CC
- EPA
- 2 · Butanoic acid, 2-hydroxy- (600-15-7)
안전 및 규제
GHS 분류
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (75%): 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, P305+P354+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2918199890
- risk_code
- 36/37/38-41-37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39-39
- 기존화학 물질
- KE-20426
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요2-Hydroxybutyric acid (or alpha - hydroxy butyrate) is a hydroxy butyric acid with the hydroxyl group on the carbon adjacent to the carboxyl. It is a chiral compound having two enantiomers, D-2- hydroxybutyric acid and L-2-hydroxybutyric acid. 2-Hydroxy butyrate, the conjugate base of 2-hydroxy butyric acid, is produced in mammalian tissues (principally hepatic) that catabolize L-threonine or synthesize glutathione. Oxidative stress or detoxification demands can dramatically increase the rate of hepatic glutathione synthesis. Under such metabolic stress conditions, supplies of L-cysteine for glutathione synthesis become limiting, so homocysteine is diverted from the transmethylation pathway forming methionine into the transsulfuration pathway forming cystathionine. 2-Hydroxybutyrate is released as a byproduct when cystathionine is cleaved to cysteine that is incorporated into glutathione. Chronic shifts in the rate of glutathione synthesis may be reflected by urinary excretion of 2-hydroxybutyrate.
용도2-Hydroxybutanoic Acid is an analyte used in the diagnoses of colorectal cancer as well as Type II diabetes. It is also used in the purification of the major Vibrio autoinducer and the study of its role in virulence factor production for cholera.
공급사6 곳
추가 설명
정의ChEBI: A hydroxybutyric acid having a single hydroxyl group located at position 2; urinary secretion of 2-hydroxybutyric acid is increased with alcohol ingestion or vigorous physical exercise and is associated with lactic acidosis and ketoacidosis in humans and d abetes in animals.
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