(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

• ChemBase ID: 295536
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: C[C@H]1CC(=O)C=C2[C@@]1(C[C@H](CC2)C(=C)C)C
• Canonical SMILES: O=C1C[C@H](C)[C@@]2(C(=C1)CC[C@@H](C2)C(=C)C)C
• InChI: InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1
• InChIKey: WTOYNNBCKUYIKC-SLEUVZQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
• IUPAC Traditional name: (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
• Synonyms: (+)-Nootkatone, crystalline; (+)-香柏酮

Database IDs

• CAS Number: 4674-50-4
• EC Number: 225-124-4
• MDL Number: MFCD00036591
• Beilstein Number: 4676969
• PubChem SID: 180681067
• PubChem CID: 7567181

CALCULATED PROPERTIES

• Acid pKa: 18.911701
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6998367
• LogD (pH = 7.4): 3.6998367
• Log P: 3.6998367
• Molar Refractivity: 68.0705 cm^3
• Polarizability: 26.51552 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C
• Boiling Point: 125°C/0.5mm
• Flash Point: 99°C(210°F)
• Density: 0.997
• Optical Rotation: +185 (c=1 in chloroform)

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98+%