3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.0^{2,9}]undecane

• ChemBase ID: 104259
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1(C)CCCC2(C)C3CCC(C13)C2=C
• Canonical SMILES: C=C1C2CCC3C1(C)CCCC(C23)(C)C
• InChI: InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3
• InChIKey: PDSNLYSELAIEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.0^{2,9}]undecane
• IUPAC Traditional name: longifolene
• Synonyms: 1,4-Methanoazulene, Junipen; (+)-LONGIFOLENE

Database IDs

• CAS Number: 475-20-7
• EC Number: 207-491-2
• PubChem SID: 162091892
• PubChem CID: 289151

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.159092
• LogD (pH = 7.4): 4.159092
• Log P: 4.159092
• Molar Refractivity: 64.6219 cm^3
• Polarizability: 25.986029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 254°C
• Flash Point: 101.1°C
• Density: 0.981 g/ml

Safety Information

• Storage Condition: 2-8°C
• RTECS: PB7724500

DETAILS

MP Biomedicals - 02155265

1 ml = approx. 0.93 g