3-methylcyclopentane-1,2-dione hydrate

• ChemBase ID: 293048
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: O=C1C(=O)C(C)CC1.O
• Canonical SMILES: CC1CCC(=O)C1=O.O
• InChI: InChI=1S/C6H8O2.H2O/c1-4-2-3-5(7)6(4)8;/h4H,2-3H2,1H3;1H2
• InChIKey: LDLRTLHIDXJSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclopentane-1,2-dione hydrate
• IUPAC Traditional name: 3-methylcyclopentane-1,2-dione hydrate
• Synonyms: 3-Methylcyclopentane-1,2-dione hydrate

Database IDs

• CAS Number: 1396995-49-5
• MDL Number: MFCD00149069
• PubChem SID: 180678579
• PubChem CID: 23616301

CALCULATED PROPERTIES

• Acid pKa: 16.136995
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4312629
• LogD (pH = 7.4): 1.4312629
• Log P: 1.4312629
• Molar Refractivity: 28.9659 cm^3
• Polarizability: 11.225105 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%