(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

• ChemBase ID: 152671
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@@H]1CC[C@@H]2[C@@]31CC=C([C@@H](C3)C2(C)C)C
• Canonical SMILES: CC1=CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C
• InChI: InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1
• InChIKey: IRAQOCYXUMOFCW-OSFYFWSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undec-8-ene
• IUPAC Traditional name: α-cedrene
• Synonyms: (1S,2R,5S)-2,6,6,8-Tetramethyltricyclo[5.3.1.01.5]undec-8-ene; (-)-α-Cedrene; (1S,2R,5S)-2,6,6,8-四甲基三环[5.3.1.01.5]十一烷-8-烯; (-)-α-柏木烯

Database IDs

• CAS Number: 469-61-4
• EC Number: 207-418-4
• MDL Number: MFCD00063003
• Beilstein Number: 3196861
• PubChem SID: 162246814; 24853228
• PubChem CID: 6431015

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: 261-262 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.932 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.498
• Optical Rotation: [α]20/D -88±1°, c = 10% in ethanol

Safety Information

• RTECS: PB7725000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/38-50
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 22133

Packaging
1 mL in glass bottle