1-[(1S,2R,5R,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-9-yl]ethan-1-one

• ChemBase ID: 149058
• Molecular Formular: C17H26O
• Molecular Mass: 246.38774
• Monoisotopic Mass: 246.19836545
• SMILES: C[C@@H]1CC[C@H]2[C@@]31C[C@H](C2(C)C)C(=C(C3)C(=O)C)C
• Canonical SMILES: CC(=O)C1=C(C)[C@@H]2C[C@]3(C1)[C@H](C)CC[C@@H]3C2(C)C
• InChI: InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14-,15-,17-/m1/s1
• InChIKey: YBUIAJZFOGJGLJ-GWBBYGMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2R,5R,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undec-8-en-9-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,2R,5R,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undec-8-en-9-yl]ethanone
• Synonyms: Methyl cedryl ketone; 甲基柏木酮

Database IDs

• CAS Number: 32388-55-9
• EC Number: 251-020-3
• MDL Number: MFCD03410252
• PubChem SID: 162243227; 24902092
• PubChem CID: 71311382
• Flavis Number: 7.143

CALCULATED PROPERTIES

• Acid pKa: 19.606876
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8658376
• LogD (pH = 7.4): 3.8658376
• Log P: 3.8658376
• Molar Refractivity: 75.2447 cm^3
• Polarizability: 29.704952 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 272 °C(lit.)
• Density: 0.997 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.516(lit.)
• Optical Rotation: [α]20/D -30°, neat

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C17H26O