6-methyl-3,4-dihydro-2H-pyran-2-one

• ChemBase ID: 145733
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: CC1=CCCC(=O)O1
• Canonical SMILES: O=C1CCC=C(O1)C
• InChI: InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h3H,2,4H2,1H3
• InChIKey: DOSOPEZOHKMQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydro-2H-pyran-2-one
• IUPAC Traditional name: 6-methyl-3,4-dihydropyran-2-one
• Synonyms: 3,4-Dihydro-6-methyl-2H-pyran-2-one; 3,4-二氢-6-甲基-2H-吡喃-2-酮

Database IDs

• CAS Number: 3740-59-8
• MDL Number: MFCD00012357
• PubChem SID: 24858432; 162239936
• PubChem CID: 138034

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.67843837
• LogD (pH = 7.4): 0.67843837
• Log P: 0.67843837
• Molar Refractivity: 30.8213 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: 82-83 °C/15 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.09 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4677(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H8O2

DETAILS

Sigma Aldrich - 305421

Packaging
5 g in glass bottle