5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione

• ChemBase ID: 81332
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: N(c1ccc(cc1)C1CC(=O)CC(=O)C1)(C)C
• Canonical SMILES: CN(c1ccc(cc1)C1CC(=O)CC(=O)C1)C
• InChI: InChI=1S/C14H17NO2/c1-15(2)12-5-3-10(4-6-12)11-7-13(16)9-14(17)8-11/h3-6,11H,7-9H2,1-2H3
• InChIKey: WANNTJAQMZXABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione
• IUPAC Traditional name: 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione
• Synonyms: 5-[4-(Dimethylamino)phenyl]-1,3-cyclohexanedione; 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione; 5-[4-(二甲氨基)苯基]-1,3-环己二酮

Database IDs

• CAS Number: 144128-70-1
• MDL Number: MFCD00174364
• PubChem SID: 24878269; 162068451
• PubChem CID: 730117

CALCULATED PROPERTIES

• Acid pKa: 8.838279
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.251196
• LogD (pH = 7.4): 2.3328345
• Log P: 2.349778
• Molar Refractivity: 68.0128 cm^3
• Polarizability: 25.612465 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-196 °C(lit.)

Safety Information

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

Product Information

• Purity: 96%; TECH
• Linear Formula: (CH3)2NC6H4C6H7(O)2

DETAILS

Sigma Aldrich - 539856

Packaging
1 g in glass bottle