(2S,6R)-2,8-dimethyl-6-(prop-1-en-2-yl)tricyclo[4.4.0.02,8]decane

• ChemBase ID: 156593
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC(=C)[C@@]12CCC[C@@]3(C1CCC3(C2)C)C
• Canonical SMILES: CC(=C)[C@]12CCC[C@@]3(C2CCC3(C1)C)C
• InChI: InChI=1S/C15H24/c1-11(2)15-8-5-7-14(4)12(15)6-9-13(14,3)10-15/h12H,1,5-10H2,2-4H3/t12?,13?,14-,15+/m1/s1
• InChIKey: MTBNHGFRLZSOTC-CVSAEHQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6R)-2,8-dimethyl-6-(prop-1-en-2-yl)tricyclo[4.4.0.0^2,^8]decane
• IUPAC Traditional name: (2S,6R)-2,8-dimethyl-6-(prop-1-en-2-yl)tricyclo[4.4.0.0^2,^8]decane
• Synonyms: (-)-allo-Isolongifolene; (-)-Alloisolongifolene; (-)-allo-异长叶烯; (-)-别异长叶烯

Database IDs

• CAS Number: 87064-18-4
• MDL Number: MFCD00142342
• Beilstein Number: 5249251
• PubChem SID: 162250730
• PubChem CID: 71312339

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.17212
• LogD (pH = 7.4): 4.17212
• Log P: 4.17212
• Molar Refractivity: 64.5484 cm^3
• Polarizability: 25.986029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 261-263 °C(lit.)
• Flash Point: 144 °F; 62 °C
• Density: 0.934 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.503
• Optical Rotation: [α]20/D -43.5±1°, neat

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24