2,5-dimethyloxolane

• ChemBase ID: 150012
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CC1CCC(O1)C
• Canonical SMILES: CC1CCC(O1)C
• InChI: InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3
• InChIKey: OXMIDRBAFOEOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyloxolane
• IUPAC Traditional name: 2,5-dimethyltetrahydrofuran
• Synonyms: 2,5-Dimethyltetrahydrofuran; 2,5-Dimethyltetrahydrofuran, mixture of cis and trans; 2,5-二甲基四氢呋喃（顺反异构体混合物）

Database IDs

• CAS Number: 1003-38-9
• EC Number: 213-707-6
• MDL Number: MFCD00005369
• Beilstein Number: 102563
• PubChem SID: 162244174; 24893560
• PubChem CID: 13855

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3634969
• LogD (pH = 7.4): 1.3634969
• Log P: 1.3634969
• Molar Refractivity: 29.3911 cm^3
• Polarizability: 11.74312 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92 °C(lit.)
• Flash Point: 27 °C; 80.6 °F
• Density: 0.833 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.404(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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 3

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C6H12O

DETAILS

Sigma Aldrich - D187208

Packaging
5 g in glass bottle