6-pentyl-5,6-dihydro-2H-pyran-2-one

• ChemBase ID: 128219
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CCCCCC1CC=CC(=O)O1
• Canonical SMILES: CCCCCC1CC=CC(=O)O1
• InChI: InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3
• InChIKey: NEDIAPMWNCQWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-pentyl-5,6-dihydro-2H-pyran-2-one
• IUPAC Traditional name: massoia lactone
• Synonyms: (R)-5-hydroxy-2-decenoic acid lactone; Cocolactone; 5-Pentylpent-2-en-5-olide; C-10 massoia lactone; Massoia lactone

Database IDs

• CAS Number: 51154-96-2
• EC Number: 259-359-9
• PubChem SID: 162222528
• PubChem CID: 39914
• Wikipedia Title: Massoia_lactone

CALCULATED PROPERTIES

• Acid pKa: 17.277988
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0980802
• LogD (pH = 7.4): 3.0980802
• Log P: 3.0980802
• Molar Refractivity: 48.7482 cm^3
• Polarizability: 18.940886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -95.2°C
• Boiling Point: 170-174 °C
• Density: 0.982 g/cm^3