(1R,2R,7S,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,8]undec-9-ene

• ChemBase ID: 152178
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: CC1=CC[C@@H]2[C@@H]3[C@H]1[C@@]2(CCCC3(C)C)C
• Canonical SMILES: CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(C)CCCC3(C)C
• InChI: InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13+,15-/m1/s1
• InChIKey: HICYDYJTCDBHMZ-UKTARXLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7S,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.0^2,^8]undec-9-ene
• IUPAC Traditional name: (1R,2R,7S,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.0^2,^8]undec-9-ene
• Synonyms: (1R,2S,7R,8R)-2,6,6,9-Tetramethyltricyclo[5.4.0.02.8]undec-9-ene; (+)-α-Longipinene; (1R,2S,7R,8R)-2,6,6,9-四甲基三环[5.4.0.02.8]十一碳-9-烯; (+)-α-长叶蒎烯

Database IDs

• CAS Number: 5989-08-2
• MDL Number: MFCD00077624
• PubChem SID: 162246323; 24882264
• PubChem CID: 16217635

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.101158
• LogD (pH = 7.4): 4.101158
• Log P: 4.101158
• Molar Refractivity: 65.6944 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: 244-246 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 0.915 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.493
• Optical Rotation: [α]20/D +25±1°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 62638

Packaging
250 mg in glass bottle