3-Methyl-3-oxetanemethanol

HCID 137837CAS 3143-02-0

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Grundinformationen

Standard-SMILES: CC1(CO)COC1
InChIKey: NLQMSBJFLQPLIJ-UHFFFAOYSA-N
Summenformel: C5H10O2
Durchschnittliche Molmasse: 102,13 g/mol
Monoisotopische Masse: 102,06807956

Überblick

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

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-3-oxetanemethanol
IUPAC: (3-methyloxetan-3-yl)methanol
Englischer Name: 3-Methyl-3-oxetanemethanol
Summenformel: C5H10O2
Molmasse: 102.13

Namen und Synonyme

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

Weitere Namen anzeigen

-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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 7
Formalladung: 0
Komplexität: 66,5

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Siedepunkt: 80 °C/40 · 80 °C/40 mmHg (lit.)
Dichte: 1.024 g/mL · 1.024 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.446(lit.)
Flammpunkt: 210 °F · 210 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in chloroform, methanol.
Aggregatzustand: Liquid
pka: 14.58 · 14.58±0.10(Predicted)
Wichte: 1.024 · 1.024
Farbe: Clear colorless to pale yellow
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
CAS Datenbank: 3143 · 3143-02-0(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Methyl-3-oxetanemethanol(3143-02-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

wgk: 3
hs_code: 29329990
risk_code: 43
hazard_code: Xi
safety_code: 23-24/25-36/37
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-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.