Methyl (R)-(-)-3-hydroxybuty랫드 e

Methyl 3-hydroxybutyrate, (R)-

HCID 2724279

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3976-69-0
표준 SMILES: COC(=O)C[C@@H](C)O
InChIKey: LDLDJEAVRNAEBW-SCSAIBSYSA-N
분자식: C5H10O3
평균 분자량: 118.13 g/mol
단동위원소 질량: 118.06299418

이름 및 식별자

우선 이름: Methyl 3-hydroxybutyrate, (R)-
IUPAC: methyl (3R)-3-hydroxybutanoate
현지명: Methyl (R)-(-)-3-hydroxybuty랫드 e
영어명: Methyl (R)-(-)-3-hydroxybutyrate
분자식: C5H10O3
분자량: 118.13

이름 및 동의어

3976-69-0Methyl (R)-(-)-3-hydroxybutyrateMethyl (R)-3-hydroxybutanoateMethyl 3-hydroxybutyrate, (-)-Butanoic acid, 3-hydroxy-, methyl ester, (3R)-Methyl 3-hydroxybutyrate, (R)-EINECS 223-610-0Butanoic acid, 3-hydroxy-, methyl ester, (R)-CL06316S38METHYL (-)-3-HYDROXYBUTANOATEFEMA NO. 4450, (-)-Methyl (-)-3-hydroxybutyrate

이름 더 보기

Methyl(R)-(-)-3-hydroxybuty랫드e메틸(R)-(-)-3-히드록시부티레이트METHYL 3-HYDROXYBUTANOATEMethyl-3-hydroxybutyrateMETHYL (R)-3-HYDROXYBUTYRATEMethyl (R)-(-)-3-hydR-hydroxy butyl etheratemethyl R-3-hydroxybutanoateMETHYL 3-(R)-HYDROXYBUTYRATEMethyl (3R)-hydroxybutanoateMethyl (R)-(-)-3-hydroxybutyraMETHYL D-(R)-3-HYDROXYBUTYRATE

METHYL 3R-HYDROXYBUTYRATE(3R)-3-HYDROXYBUTANOIC ACID METHYL ESTER(-)-(3R)-3-HYDROXYBUTANOIC ACID METHYL ESTERBUTYRIC ACID, 3-HYDROXY-, METHYL ESTER, D-(-)-RefChem:815510223-610-0(R)-Methyl 3-Hydroxybutanoatemethyl (3R)-3-hydroxybutanoate

데이터베이스 식별자

CAS: 3976-69-0
PubChem CID: 2724279
DTXSID: DTXSID201351446
UNII: CL06316S38
EC Number: 223-610-0
Nikkaji: J57.251I

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 79.7

실험 및 물리화학적 성질

SpringerMaterials PropertiesOptical coefficient

물리화학적 성질

끓는 점: 56 · 56-58 °C/11 mmHg (lit.)
밀도: 1.055 g/mL · 1.055 g/mL at 20 °C (lit.)
굴절률: 20 · n20/D 1.421(lit.)
인화점: 161 °F · 161 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 13.95 · 13.95±0.20(Predicted)
물리적 상태: 기름
색상: 무색
수용성: 물에 약간 용해됩니다.
BRN: 3648161 · 3648161
InChI: InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m1/s1
InChIKey: LDLDJEAVRNAEBW-SCSAIBSYSA-N
SMILES: C(OC)(=O)C[C@H](O)C
LogP: -0.412 · -0.412 (est)

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Danger

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Butanoic acid, 3-hydroxy-, methyl ester, (R)-

Status: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25559

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

안전 데이터

wgk: 3
ridadr: NA 1993 / PGIII
HS 번호: 29181990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37-24/25-23
기존화학 물질: KE-24283
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도Methyl (R)-3-hydroxybutyrate may be used in the preparation of (R)-(-)-3-hydroxybutanoic acid and poly-(R)-(-)-3-hydroxybutyrate.

일반 설명Methyl (R)-(-)-3-hydroxybutyrate is a monocarboxylic acid that is metabolized by phosphofructokinase and other enzymes to produce the corresponding 3-hydroxybutyrate. This compound is synthesized from tiglic acid, which can be obtained from corynebacterium. The production of it can be optimized by using a biotransformation process.