3-methyl-2,5-dihydrofuran-2-one

• ChemBase ID: 151444
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: CC1=CCOC1=O
• Canonical SMILES: O=C1OCC=C1C
• InChI: InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h2H,3H2,1H3
• InChIKey: VGHBEMPMIVEGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-methyl-5H-furan-2-one
• Synonyms: 3-Methyl-2(5H)-furanone; 3-甲基-2(5H)-呋喃酮

Database IDs

• CAS Number: 22122-36-7
• MDL Number: MFCD00191545
• Beilstein Number: 1642
• PubChem SID: 162245597; 24864521
• PubChem CID: 30945

CALCULATED PROPERTIES

• Acid pKa: 15.010247
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9321661
• LogD (pH = 7.4): 0.93216604
• Log P: 0.9321661
• Molar Refractivity: 25.6045 cm^3
• Polarizability: 9.756357 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99 °C/20 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 1.13 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.467(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C5H6O2

DETAILS

Sigma Aldrich - 393509

Packaging
1, 5 g in glass bottle