2-[1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

• ChemBase ID: 158286
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: CC/C(=N\OCC)/C1=C(CC(CC1=O)c1c(cc(cc1C)C)C)O
• Canonical SMILES: CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC
• InChI: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3
• InChIKey: DQFPEYARZIQXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
• IUPAC Traditional name: 2-[1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
• Synonyms: Tralkoxidym; 肟草酮

Database IDs

• CAS Number: 87820-88-0
• MDL Number: MFCD00145415
• Beilstein Number: 8577523
• PubChem SID: 24862511; 162252422
• PubChem CID: 91746

CALCULATED PROPERTIES

• Acid pKa: 4.5413904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9703863
• LogD (pH = 7.4): 2.1995049
• Log P: 4.9820037
• Molar Refractivity: 98.4591 cm^3
• Polarizability: 37.01737 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: GW7191600
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Acaca(60581)

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H27NO3

DETAILS

Sigma Aldrich - 36536

Legal Information
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