3-[(2-hydroxyethyl)amino]-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 137957
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: CC1(CC(=CC(=O)C1)NCCO)C
• Canonical SMILES: OCCNC1=CC(=O)CC(C1)(C)C
• InChI: InChI=1S/C10H17NO2/c1-10(2)6-8(11-3-4-12)5-9(13)7-10/h5,11-12H,3-4,6-7H2,1-2H3
• InChIKey: TYPCBYZRJIFWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-(2-Hydroxyethylamino)-5,5-dimethyl-2-cyclohexen-1-one; 3-(2-羟基乙胺基)-5,5-二甲基-2-环己烯-1-酮

Database IDs

• CAS Number: 201989-32-4
• MDL Number: MFCD00075587
• PubChem SID: 24863257; 162232216
• PubChem CID: 333140

CALCULATED PROPERTIES

• Acid pKa: 15.588953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2801001
• LogD (pH = 7.4): 0.3506492
• Log P: 0.35162708
• Molar Refractivity: 53.1351 cm^3
• Polarizability: 20.009518 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Linear Formula: HOCH2CH2NHC6H5(CH3)2(=O)