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기본 정보
- CAS
53562-86-0- 표준 SMILES
COC(=O)C[C@H](C)O- InChIKey
LDLDJEAVRNAEBW-BYPYZUCNSA-N- 분자식
- C5H10O3
- 평균 분자량
- 118.13 g/mol
- 단동위원소 질량
- 118.06299418
이름 및 식별자
- 우선 이름
- Methyl 3-hydroxybutyrate, (S)-
- IUPAC
- methyl (3S)-3-hydroxybutanoate
- 영어명
- Methyl (S)-(+)-3-hydroxybutyrate
- 분자식
- C5H10O3
- 분자량
- 118.13
이름 및 동의어
53562-86-0(S)-methyl 3-hydroxybutanoate(S)-3-HYDROXYBUTANOIC ACID METHYL ESTERMethyl (S)-3-hydroxybutyrate(+)-(3S)-3-Hydroxybutanoic acid methyl esterMethyl 3-hydroxybutyrate, (+)-Butanoic acid, 3-hydroxy-, methyl ester, (3S)-(3S)-3-HYDROXYBUTANOIC ACID METHYL ESTERG10281A5AHEINECS 258-628-8(S)-3-hydroxybutyric acid methyl esterButanoic acid, 3-hydroxy-, methyl ester, (S)-
이름 더 보기
(S)-Methyl (S)-3-HydroxybutyricMethyl (S)-(+)-3-hydmethyl S-3-hydroxybutanoateMethyl (S)-(+)-3-hydroxybutyraMETHYL L-(S)-3-HYDROXYBUTYRATE(S)-(+)-METHYL 3-HYDROXYBUTYRATE
METHYL 3-HYDROXYBUTYRATE, (S)-FEMA NO. 4450, (+)-RefChem:815511Methyl (+)-3-hydroxybutanoate258-628-8Methyl (S)-(+)-3-hydroxybutyratemethyl (3S)-3-hydroxybutanoateMFCD00064461
데이터베이스 식별자
- CAS
53562-86-0- PubChem CID
- 6950307
- UNII
- G10281A5AH
- EC Number
- 258-628-8
- Nikkaji
- J57.250K
물성
구조 계산 물성보충 중
- XLogP
- -0.2
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 79
물리화학적 성질
- 끓는 점
- 63 °C10 · 63 °C10 mm Hg(lit.)
- 밀도
- 1.071 g/mL · 1.071 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.422
- 인화점
- 161 °F · 161 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 13.95 · 13.95±0.20(Predicted)
- 색상
- 무색의
- 냄새
- 과일 같은
- 수용성
- 알코올과 섞임. 물과 섞이지 않습니다.
- BRN
- 1720583 · 1720583
- InChI
- 1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
- InChIKey
- LDLDJEAVRNAEBW-BYPYZUCNSA-N
- SMILES
- COC(=O)C[C@H](C)O
- LogP
- -0.551 · -0.551 (est)
- NIST
- 3 · Butanoic acid, 3-hydroxy-, methyl ester, (S)-(53562-86-0)
화학적 성질
The compound is a clear and colorless liquid that is not compatible with oxidizing agents, bases, and acids.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.
Danger
H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (71.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (14.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.3%): 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 7 reports by companies.；There are 3 notifications provided by 6 of 7 reports by companies with hazard statement code(s).；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 (85.7%)；Eye Dam. 1 (71.4%)；Eye Irrit. 2A (14.3%)；STOT SE 3 (14.3%)
안전 데이터
- wgk
- 3
- ridadr
- UN3265
- HS 번호
- 29181990
- risk_code
- 38-41
- safety_code
- 23-24/25
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도Methyl (S)-(+)-3-hydroxybutyrate serves as an optically active starting material used in organic synthesis. It is also used in the preparation of (-)-methyl elenolate.
상·하류 제품 정보
상류 원료
공급사100 곳
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司
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