메틸(3-)-3-옥세탄메탄올

3-Methyl-3-oxetanemethanol

HCID 137837

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3143-02-0
표준 SMILES: CC1(CO)COC1
InChIKey: NLQMSBJFLQPLIJ-UHFFFAOYSA-N
분자식: C5H10O2
평균 분자량: 102.13 g/mol
단동위원소 질량: 102.06807956

개요

(3-Methyl-3-oxetanyl)methanol is a 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol.

이름 및 식별자

우선 이름: 3-Methyl-3-oxetanemethanol
IUPAC: (3-methyloxetan-3-yl)methanol
현지명: 메틸(3-)-3-옥세탄메탄올
영어명: 3-Methyl-3-oxetanemethanol
분자식: C5H10O2
분자량: 102.13

이름 및 동의어

3-Methyl-3-oxetanemethanol3143-02-03-Oxetanemethanol, 3-methyl-DTXSID90185350RefChem:5037783Hydroxymethyl3methyloxetaneDTXCID00107841684-156-0(3-methyloxetan-3-yl)methanol3-Hydroxymethyl-3-methyloxetane3-Hydroxymethyl-3-methyl-oxetane3-(Hydroxymethyl)-3-methyloxetane

이름 더 보기

3-메틸-3-옥세테인메탄올메틸(3-)-3-옥세탄메탄올-3-oxetanemethanoLTIMTEC-BB SBB009078RARECHEM AK ML 0581Methyl-3-oxetaneMethaCinchone intermediate3-Methyl-3-oxetanemethano3-Methyloxetane-3-methanol3-methvl-3-oxetanemethanol

MFCD00010273(3-Methyl-3-oxetanyl)methanol3-methyl-3-hydroxymethyloxetaneCHEMBL4741849(3-methyl-oxetan-3-yl)-methanolM11362-(Hydroxymethyl)-2-methyl-1,3-epoxypropane(3-methyloxetan-3-yl)methan-1-ol

데이터베이스 식별자

CAS: 3143-02-0
PubChem CID: 137837
DTXSID: DTXSID90185350
ChEMBL: CHEMBL4741849
ChEBI: CHEBI:194965
EC Number: 684-156-0
Nikkaji: J36.630G

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 7
형식 전하: 0
복잡도: 66.5

실험 및 물리화학적 성질

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

물리화학적 성질

끓는 점: 80 °C/40 · 80 °C/40 mmHg (lit.)
밀도: 1.024 g/mL · 1.024 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.446(lit.)
인화점: 210 °F · 210 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름, 메탄올에 용해됩니다.
물리적 상태: 액체
산도 계수 (pKa): 14.58 · 14.58±0.10(Predicted)
Specific Gravity: 1.024 · 1.024
색상: 무색~담황색 투명
BRN: 102773 · 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
NIST: 3 · 3-Methyl-3-oxetanemethanol(3143-02-0)

화학적 성질

Clear colorless to pale yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information3-Oxetanemethanol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation and skin sensitization; Harmful by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29329990
risk_code: 43
hazard_code: Xi
safety_code: 23-24/25-36/37
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도3-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.