메틸(3-)-3-옥세탄메탄올

한글명:메틸(3-)-3-옥세탄메탄올

카스 번호3143-02-0

상품명:3-Methyl-3-oxetanemethanol

CBNumberCB1418754

분자식C5H10O2

포뮬러 무게102.13

MOL 파일3143-02-0.mol

동의어(한글)

3-메틸-3-옥세테인메탄올

메틸(3-)-3-옥세탄메탄올

화학적 성질

끓는 점	80 °C/40 mmHg (lit.)
밀도	1.024 g/mL at 25 °C (lit.)
굴절률	n20/D 1.446(lit.)
인화점	210 °F
저장 조건	2-8°C
용해도	클로로포름, 메탄올에 용해됩니다.
물리적 상태	액체
산도 계수 (pKa)	14.58±0.10(Predicted)
Specific Gravity	1.024
색상	무색~담황색 투명
BRN	102773
InChI	InChI=1S/C5H10O2/c1-5(2-6)3-7-4-5/h6H,2-4H2,1H3
InChIKey	NLQMSBJFLQPLIJ-UHFFFAOYSA-N
SMILES	O1CC(C)(CO)C1
CAS 데이터베이스	3143-02-0(CAS DataBase Reference)
NIST	3-Methyl-3-oxetanemethanol(3143-02-0)

위험 및 안전 성명

위험품 표기

위험 카페고리 넘버

안전지침서

23-24/25-36/37

WGK 독일

HS 번호

29329990

NFPA 704:

	1
2		0

그림문자(GHS)

메틸(3-)-3-옥세탄메탄올 화학적 특성, 용도, 생산

화학적 성질
Clear colorless to pale yellow liquid
용도
3-Methyl-3-oxetanemethanol has been used in the preparation of star-shaped copolymer consisting of a hyperbranched poly(3-methyl-3-oxetanemethanol) core and polytetrahydrofuran arms, pyridyl disulfide-functionalized cyclic carbonate monomer, required for the synthesis of of functional poly(ε-caprolactone) containing pendant pyridyl disulphide groups and δ-lactams. It is used to synthesize octahydroindole alkaloids and γ-butenolides.
Purification Methods
Purify the oxetane by fractionation through a glass column [Pattison J Am Chem Soc 79 3455 1957, Corey et al. J Am Chem Soc 106 2736 1984]. [Beilstein 17 III/IV 1128.]
Structure and conformation
Sun et al. found that the microsolvation effects influence the conformation of the 3-methyl-3-oxetanemethanol geometry. The hydrogen-bond arrangements in the hydrate complexes, governed by the water-water and water-solute interactions, exhibit characteristic configurations with an increasing number of water molecules and resemble the main isomers of the corresponding pure water clusters. In the jet expansion, two conformations are adopted by the 3-Methyl-3-oxetanemethanol (MOM) monomer, namely gauche- and cis-O4C1C6O7. As the cis conformer provides a better interaction space, most observed MOM-water clusters are formed with the cis conformation, even though the gauche conformer is energetically favored. Starting with the MOM monohydrate and dihydrate, 1D H-bonded chains are formed between the two oxygen atoms of MOM. The interplay between the MOM conformation and the water chain is observed. For the MOM trihydrate and tetrahydrate, 2D H-bonded rings are more favored than the 1D chain, restricted by the space between the two MOM oxygen atoms[1].

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