3-(dimethylamino)-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 150296
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: CC1(CC(=CC(=O)C1)N(C)C)C
• Canonical SMILES: O=C1C=C(CC(C1)(C)C)N(C)C
• InChI: InChI=1S/C10H17NO/c1-10(2)6-8(11(3)4)5-9(12)7-10/h5H,6-7H2,1-4H3
• InChIKey: XHNTVKASLQLNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-(dimethylamino)-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-(Dimethylamino)-5,5-dimethyl-2-cyclohexen-1-one; 3-(二甲氨基)-5,5-二甲基-2-环己烯-1-酮

Database IDs

• CAS Number: 31039-88-0
• MDL Number: MFCD00134485
• PubChem SID: 24863613; 162244457
• PubChem CID: 141609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.06954135
• LogD (pH = 7.4): 1.283655
• Log P: 1.424777
• Molar Refractivity: 52.1375 cm^3
• Polarizability: 19.386324 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 99%
• Empirical Formula (Hill Notation): C10H17NO

DETAILS

Sigma Aldrich - 379107

Packaging
5 g in glass bottle