(1R,2S,7R,8R,9S,10R)-2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane

• ChemBase ID: 152211
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@]12CCCC([C@@H]3[C@H]1C[C@@H]1[C@@H]3[C@@]21C)(C)C
• Canonical SMILES: CC1(C)CCC[C@]2([C@H]3[C@@H]1[C@@H]1[C@H]([C@]21C)C3)C
• InChI: InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,14+,15+/m1/s1
• InChIKey: WCEIQUQVIOGRBF-YTDSDZJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,7R,8R,9S,10R)-2,6,6,9-tetramethyltetracyclo[5.4.0.0^2,^9.0^8,^1^0]undecane
• IUPAC Traditional name: (1R,2S,7R,8R,9S,10R)-2,6,6,9-tetramethyltetracyclo[5.4.0.0^2,^9.0^8,^1^0]undecane
• Synonyms: (1S,2S)-1,2,6,6-Tetramethyltetracyclo[8.1.0.02.8.07.11]undecane; (+)-Longicyclene; (1S,2S)-1,2,6,6-四甲基四环[8.1.0.02.8.07.11]十一烷; (+)-长叶环烯

Database IDs

• CAS Number: 1137-12-8
• EC Number: 214-504-5
• Beilstein Number: 2039581
• PubChem SID: 24882262; 162246356
• PubChem CID: 71311545

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7409406
• LogD (pH = 7.4): 3.7409406
• Log P: 3.7409406
• Molar Refractivity: 62.8639 cm^3
• Polarizability: 25.476734 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 252-254 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 0.937 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.493
• Optical Rotation: [α]20/D +32.5±1°, neat

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 62633

Packaging
1 mL in glass bottle