3-pentylpentane-2,4-dione

• ChemBase ID: 10652
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CC(=O)C(C(=O)C)CCCCC
• Canonical SMILES: CCCCCC(C(=O)C)C(=O)C
• InChI: InChI=1S/C10H18O2/c1-4-5-6-7-10(8(2)11)9(3)12/h10H,4-7H2,1-3H3
• InChIKey: RSYGAEISWXZUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentylpentane-2,4-dione
• IUPAC Traditional name: 3-pentylpentane-2,4-dione
• Synonyms: 3-(n-Amyl)-2,4-pentanedione

Database IDs

• CAS Number: 27970-50-9
• MDL Number: MFCD00026236
• PubChem SID: 160973959
• PubChem CID: 98194

CALCULATED PROPERTIES

• Acid pKa: 8.888932
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6492188
• LogD (pH = 7.4): 2.6356423
• Log P: 2.6493948
• Molar Refractivity: 49.0685 cm^3
• Polarizability: 19.291458 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%