Methyl (R)-(-)-3-hydroxybuty랫드 e

한글명:Methyl (R)-(-)-3-hydroxybuty랫드 e

카스 번호3976-69-0

상품명:Methyl (R)-(-)-3-hydroxybutyrate

CBNumberCB9682595

분자식C5H10O3

포뮬러 무게118.13

MOL 파일3976-69-0.mol

동의어(한글)

Methyl(R)-(-)-3-hydroxybuty랫드e

메틸(R)-(-)-3-히드록시부티레이트

화학적 성질

알파	-21.5 º (neat)
끓는 점	56-58 °C/11 mmHg (lit.)
밀도	1.055 g/mL at 20 °C (lit.)
굴절률	n20/D 1.421(lit.)
인화점	161 °F
저장 조건	2-8°C
용해도	클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태	기름
산도 계수 (pKa)	13.95±0.20(Predicted)
색상	무색
optical activity	[α]20/D 19.5°, neat
수용성	물에 약간 용해됩니다.
BRN	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 (est)
CAS 데이터베이스	3976-69-0(CAS DataBase Reference)

위험 및 안전 성명

위험품 표기

위험 카페고리 넘버

36/37/38

안전지침서

26-36/37-24/25-23

유엔번호(UN No.)

NA 1993 / PGIII

WGK 독일

HS 번호

29181990

NFPA 704:

	2
1		0

그림문자(GHS)

Methyl (R)-(-)-3-hydroxybuty랫드 e MSDS

Methyl (R)-(-)-3-hydroxybuty랫드 e 화학적 특성, 용도, 생산

화학적 성질
clear colorless liquid
용도
Methyl (R)-3-hydroxybutyrate may be used in the preparation of (R)-(-)-3-hydroxybutanoic acid and poly-(R)-(-)-3-hydroxybutyrate.
일반 설명
Methyl (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.
Synthesis
In the glove box, put RuCl3 (0.69mg, 0.0033mmol), (R)-BINAP (2.3mg, 0.0036mmol), (1R,2R)-1,2-diphenyl-1,2-ethylenediamine (0.78 mg, 0.0036mmol) and isopropanol (150g) were added to a single-necked flask equipped with a magnetic stirrer, the stirring was turned on, the metal precursor and the ligand were dissolved and coordinated for 30 minutes,Obtain the catalyst solution, seal the single-neck bottle, take it out of the glove box, and pump it into a 0.5L reactor with a flat flow pump under the protection of nitrogen. The reactor has been replaced with nitrogen in advance, and the substrate methyl acetoacetate (116g, 1mol) and Potassium tert-butoxide (0.12g).After the catalyst solution was added, the reactor was replaced with hydrogen for three times, 8MPa hydrogen was charged, and the reactor was turned on for stirring and heating.When the internal temperature of the reactor reaches 100°C, open the hydrogen gas inlet valve, keep the internal pressure of the reactor at 10MPa, start timing, keep the reaction for 5 hours, the flowmeter shows that the hydrogen absorption rate is less than 0.1mL/min, terminate the reaction, and cool the reactor To room temperature, sampling and GC analysis showed that the conversion rate of raw material methyl acetoacetate was 99.9%, and the selectivity of (R)-1,3-butanediol was 8.8%.The ee value is 99.2%, and the selectivity of Methyl (R)-(-)-3-hydroxybutyrate is 90.9%.

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