2,2-dimethyl-2,3-dihydrofuran-3-one

• ChemBase ID: 148927
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: CC1(C(=O)C=CO1)C
• Canonical SMILES: O=C1C=COC1(C)C
• InChI: InChI=1S/C6H8O2/c1-6(2)5(7)3-4-8-6/h3-4H,1-2H3
• InChIKey: HVNICCSXGONRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,3-dihydrofuran-3-one
• IUPAC Traditional name: 2,2-dimethylfuran-3-one
• Synonyms: 2,2-Dimethyl-3(2H)-furanone; 2,2-二甲基-3(2H)-呋喃酮

Database IDs

• CAS Number: 35298-48-7
• MDL Number: MFCD00075050
• PubChem SID: 162243097; 24860299
• PubChem CID: 147604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0878469
• LogD (pH = 7.4): 1.0878469
• Log P: 1.0878469
• Molar Refractivity: 30.2195 cm^3
• Polarizability: 11.587857 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46-47 °C/18 mmHg(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 1.027 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-27-36/37/39
• 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 1224 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C6H8O2

DETAILS

Sigma Aldrich - 335274

Packaging
1 g in glass bottle