(S)-3-하이드록시부티르산

(S)-3-hydroxybutyric acid

HCID 94318CAS 6168-83-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C[C@H](O)CC(=O)O
InChIKey: WHBMMWSBFZVSSR-VKHMYHEASA-N
분자식: C4H8O3
평균 분자량: 104.1 g/mol
단동위원소 질량: 104.04734411

이름 및 식별자

우선 이름: (S)-3-hydroxybutyric acid
IUPAC: (3S)-3-hydroxybutanoic acid
현지명: (S)-3-하이드록시부티르산
영어명: (S)-3-HYDROXYBUTYRIC ACID
분자식: C4H8O3
분자량: 104.1

이름 및 동의어

(S)-3-Hydroxybutyric acid(3S)-3-hydroxybutanoic acidL-3-Hydroxybutyric acid(+)-3-Hydroxybutyric acid(S)-beta-hydroxybutyric acidL-(+)-3-Hydroxybutyric acidCHEBI:17290RefChem:408008(S)-3-hydroxybutanoic acid6168-83-8(S)-3-Hydroxybutanoate(3S)-3-hydroxybutyric acid

이름 더 보기

(S)-3-하이드록시부티르산(S)-3-HydroxybutyrateL-β-Hydroxybutyric acidLactic acid impurity 119(S)-β-Hydroxybutanoic acid(S)-(+)-3-HYDROXYBUTYRIC ACID

MFCD00137685Butanoic acid, 3-hydroxy-, (3S)-3-Hydroxybutanoic acid, (S)-L-beta-HydroxybutyrateVK6OM9M3WPL-(+)-b-Hydroxyisobutyrate(S)-b-Hydroxyisobutyric acidCHEMBL1162497

데이터베이스 식별자

CAS: 6168-83-8
PubChem CID: 94318
DTXSID: DTXSID80904613
ChEMBL: CHEMBL1162497
ChEBI: CHEBI:17290
UNII: VK6OM9M3WP
EC Number: 228-209-4
Nikkaji: J618A

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 57.5 Å²
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

Melting Point45 - 48 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 45 · 45-48 °C
끓는 점: 269.2 · 269.2±0.0 °C(Predicted)
밀도: 1.195 · 1.195±0.06 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): 4.36 · 4.36±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
수용성: 50 mg/mL · Water : 50 mg/mL (480.31 mM)
BRN: 1720567 · 1720567
InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
InChIKey: WHBMMWSBFZVSSR-VKHMYHEASA-N
SMILES: C(O)(=O)C[C@@H](O)C

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)

Aggregated GHS information provided per 40 reports by companies from 3 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

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

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 3-10
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Tissue LocationsAdipose Tissue；Brain；Neuron；Skeletal Muscle

Cellular LocationsCytoplasm

상·하류 제품 정보

상류 원료

하류 제품

에틸(S)-3-하이드록시부티레이트

공급사50 곳

上海康恩博医药科技有限公司17510465506 · [email protected]

上海摩睿化学科技有限公司13382110328 15255501563 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

北京依凯诺医药技术开发有限公司18518619637 · [email protected]

추가 설명

정의ChEBI: The S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression.