(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one

• ChemBase ID: 157536
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: Cc1ccc(cc1)[C@@H](C)CC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)C[C@@H](c1ccc(cc1)C)C)C
• InChI: InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1
• InChIKey: NAAJVHHFAXWBOK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
• IUPAC Traditional name: (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one
• Synonyms: (S)-2-Methyl-6-(4-methylphenyl)-2-hepten-4-one; (S)-ar-Turmerone; (S)-2-甲基-6-(4-甲基苯基)-2-庚烯-4-酮; (S)-芳香姜黄酮

Database IDs

• CAS Number: 532-65-0
• MDL Number: MFCD09031381
• PubChem SID: 162251673
• PubChem CID: 160512

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.571918
• LogD (pH = 7.4): 4.571918
• Log P: 4.571918
• Molar Refractivity: 69.7107 cm^3
• Polarizability: 26.704803 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43-51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C15H20O