5-methylcyclohexane-1,3-dione

• ChemBase ID: 91459
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: O=C1CC(=O)CC(C1)C
• Canonical SMILES: CC1CC(=O)CC(=O)C1
• InChI: InChI=1S/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3
• InChIKey: DMIIMPQQPXUKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylcyclohexane-1,3-dione
• IUPAC Traditional name: 5-methylcyclohexane-1,3-dione
• Synonyms: 1,3-Dioxo-5-methylcyclohexane; 5-Methylcyclohexane-1,3-dione 97%; 5-Methyl-1,3-cyclohexanedione; 5-Methylcyclohexane-1,3-dione; 5-甲基-1,3-环己二酮; 5-甲基环己烷-1,3-二酮

Database IDs

• CAS Number: 4341-24-6
• MDL Number: MFCD00010379
• Beilstein Number: 1099692
• PubChem SID: 24884188; 24856918; 162078158
• PubChem CID: 458095

CALCULATED PROPERTIES

• Acid pKa: 7.796268
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1057415
• LogD (pH = 7.4): 0.9614377
• Log P: 1.10793
• Molar Refractivity: 33.4892 cm^3
• Polarizability: 13.055906 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130 °C; 126-130 °C(lit.); 126-130°C; 129-131°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3C6H7(=O)2

DETAILS

Sigma Aldrich - 279951

Packaging
5 g in glass bottle