(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-en-4-one

• ChemBase ID: 139229
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: CC1(CC(=O)C=C2[C@]31CC[C@H](C3)C2(C)C)C
• Canonical SMILES: O=C1C=C2C(C)(C)[C@H]3C[C@@]2(C(C1)(C)C)CC3
• InChI: InChI=1S/C15H22O/c1-13(2)9-11(16)7-12-14(3,4)10-5-6-15(12,13)8-10/h7,10H,5-6,8-9H2,1-4H3/t10-,15-/m0/s1
• InChIKey: LGSKOQUJWNADCQ-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0^1,^6]undec-5-en-4-one
• IUPAC Traditional name: (1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0^1,^6]undec-5-en-4-one
• Synonyms: (1R)-2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undec-5-en-4-one; (-)-Isolongifolen-9-one; (1R)-2,2,7,7-四甲基三环[6.2.1.01,6]十一-5-烯-4-酮; (-)-异长叶烯-9-酮

Database IDs

• CAS Number: 26839-52-1
• MDL Number: MFCD00270137
• Beilstein Number: 2213328
• PubChem SID: 162233477; 24881068
• PubChem CID: 14286857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2947137
• LogD (pH = 7.4): 3.2947137
• Log P: 3.2947137
• Molar Refractivity: 66.239 cm^3
• Polarizability: 26.014004 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-37 °C
• Boiling Point: 143-144 °C/4.5 mmHg(lit.)
• Optical Rotation: [α]20/D -205±10°, c = 1% in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.5% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H22O