3,3-dimethyloxetane

• ChemBase ID: 145767
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC1(COC1)C
• Canonical SMILES: CC1(C)COC1
• InChI: InChI=1S/C5H10O/c1-5(2)3-6-4-5/h3-4H2,1-2H3
• InChIKey: RVGLUKRYMXEQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyloxetane
• IUPAC Traditional name: oxetane, 3,3-dimethyl-
• Synonyms: 3,3-Dimethyloxetane; 3,3-二甲基氧杂环丁烷

Database IDs

• CAS Number: 6921-35-3
• MDL Number: MFCD00005168
• PubChem SID: 24851538; 162239969
• PubChem CID: 23352

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9846594
• LogD (pH = 7.4): 0.9846594
• Log P: 0.9846594
• Molar Refractivity: 24.6682 cm^3
• Polarizability: 9.900833 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81 °C/765 mmHg(lit.); 81°C
• Flash Point: 15.8 °F; -9 °C; -9°C(16°F)
• Density: 0.835; 0.835 g/mL at 25 °C(lit.)
• Refractive Index: 1.3995; n20/D 1.399(lit.)

Safety Information

• RTECS: TZ3150000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993; UN3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-20/21/22
• Safety Statements: 16-36/37/39-45; 33
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H302-H312-H332
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H10O

DETAILS

Sigma Aldrich - 192309

Packaging
5 mL in ampule