5-(propan-2-yl)cyclohexane-1,3-dione hydrate

• ChemBase ID: 91266
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: O=C1CC(=O)CC(C1)C(C)C.O
• Canonical SMILES: CC(C1CC(=O)CC(=O)C1)C.O
• InChI: InChI=1S/C9H14O2.H2O/c1-6(2)7-3-8(10)5-9(11)4-7;/h6-7H,3-5H2,1-2H3;1H2
• InChIKey: JYJVWRORYGGPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)cyclohexane-1,3-dione hydrate
• IUPAC Traditional name: 5-isopropylcyclohexane-1,3-dione hydrate
• Synonyms: 5-Isopropylcyclohexane-1,3-dione hydrate 97%; 5-Isopropyl-1,3-cyclohexanedione; 5-异丙基-1,3-环己二酮

Database IDs

• CAS Number: 18456-87-6
• MDL Number: MFCD00150873
• PubChem SID: 24861163; 162077970
• PubChem CID: 2736694

CALCULATED PROPERTIES

• Acid pKa: 7.795603
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8373259
• LogD (pH = 7.4): 1.692835
• Log P: 1.8395177
• Molar Refractivity: 42.6388 cm^3
• Polarizability: 16.72679 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.); 85-87°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (CH3)2CHC6H7(=O)2

DETAILS

Sigma Aldrich - 343447

Packaging
5 g in poly bottle