에틸(S)-3-하이드록시부티레이트

Butanoic acid, 3-hydroxy-, ethyl ester, (3S)-

HCID 6950306

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 56816-01-4
표준 SMILES: CCOC(=O)C[C@H](C)O
InChIKey: OMSUIQOIVADKIM-YFKPBYRVSA-N
분자식: C6H12O3
평균 분자량: 132.16 g/mol
단동위원소 질량: 132.07864424

개요

Ethyl (3S)-3-hydroxybutanoate is a carboxylic ester.

이름 및 식별자

우선 이름: Butanoic acid, 3-hydroxy-, ethyl ester, (3S)-
IUPAC: ethyl (3S)-3-hydroxybutanoate
현지명: 에틸(S)-3-하이드록시부티레이트
영어명: Ethyl (S)-3-hydroxybutyrate
분자식: C6H12O3
분자량: 132.16

이름 및 동의어

Butanoic acid, 3-hydroxy-, ethyl ester, (3S)-RefChem:57141456816-01-4Ethyl (S)-3-hydroxybutyrate(S)-Ethyl 3-hydroxybutanoateethyl (3S)-3-hydroxybutanoateEthyl (S)-(+)-3-HydroxybutyrateEthyl (S)-3-hydroxybutanoateMFCD00066206(S)-(+)-3-Hydroxybutyric Acid Ethyl Ester(S)-(+)-3-HYDROXY-N-BUTYRIC ACID ETHYL ESTEREthyl (S)-(-)-3-hydroxybutyrate

이름 더 보기

에틸(S)-3-하이드록시부티레이트(S)-grape butyrate(R)-2-HEPTANOL EE 97+%ETHYL (S)-3-HYDROXYBUTYLATEETHYL (3S)-3-HYDROXYBUTYRATE(S)-(+)-Ethyl 3-HydrobutyrateETHYL S-(+)-3-HYDROXYBUTANOATE

SCHEMBL54111ethyl(3s)-3-hydroxybutanoateDTXSID301031807Ethyl (S)-3-hydroxybutyrate, 99%AKOS015843310HY-W076441AS-19211EN300-318286

데이터베이스 식별자

CAS: 56816-01-4
PubChem CID: 6950306
DTXSID: DTXSID301031807
ChEBI: CHEBI:234115
EC Number: 260-393-1
Nikkaji: J57.246B

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: 4
무거운 원자 수: 9
형식 전하: 0
복잡도: 90.3

물리화학적 성질

끓는 점: 180 · 180-182 °C (lit.)
밀도: 1.012 g/mL · 1.012 g/mL at 20 °C (lit.)
굴절률: 20 · n20/D 1.421(lit.)
인화점: 148 °F · 148 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름에 용해됨
물리적 상태: 액체
산도 계수 (pKa): 14.45 · 14.45±0.20(Predicted)
색상: 무색~황색
BRN: 2347951 · 2347951
InChI: InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChIKey: OMSUIQOIVADKIM-YFKPBYRVSA-N
SMILES: C(OCC)(=O)C[C@@H](O)C
LogP: -0.019 · -0.019 (est)

화학적 성질

clear colorless liquid

안전 및 규제

유해성 정보

Regulatory InformationButanoic acid, 3-hydroxy-, ethyl ester, (3S)-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
HS 번호: 29181990
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 3건

개요Ethyl (S)-3-hydroxybutyrate is a chiral building block for the preparation of bioactive compounds such as pheromones and carbapenem antibiotics.

용도Ethyl (S)-3-Hydroxybutyrate is a product of reductions of keto esters with Baker''s yeast in organic solvents.

일반 설명Ethyl (S)-3-hydroxybutyrate is a chiral building block for the preparation of bioactive compounds such as pheromones and carbapenem antibiotics.