1-cyclopropylbutane-1,3-dione

• ChemBase ID: 60410
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1(C(=O)CC(=O)C)CC1
• Canonical SMILES: O=C(C1CC1)CC(=O)C
• InChI: InChI=1S/C7H10O2/c1-5(8)4-7(9)6-2-3-6/h6H,2-4H2,1H3
• InChIKey: KLCGMDWRXACELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropylbutane-1,3-dione
• IUPAC Traditional name: 1-cyclopropylbutane-1,3-dione
• Synonyms: 1-cyclopropyl-1,3-butanedione; 1-Cyclopropylbutane-1,3-dione

Database IDs

• CAS Number: 21573-10-4
• MDL Number: MFCD20502967; MFCD00511094
• PubChem SID: 162026151
• PubChem CID: 11018869

CALCULATED PROPERTIES

• Acid pKa: 8.166438
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1069955
• LogD (pH = 7.4): 1.0393391
• Log P: 1.10793
• Molar Refractivity: 33.4892 cm^3
• Polarizability: 13.055906 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.123

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%