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

• ChemBase ID: 149735
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@@H](C3)C2(C)C)(C)O
• Canonical SMILES: C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@@H](C3)C2(C)C)(C)O
• InChI: InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1
• InChIKey: SVURIXNDRWRAFU-OGMFBOKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undecan-8-ol
• IUPAC Traditional name: eudesmol
• Synonyms: (+)-Cedrol; (1S,2R,5S,7R,8R)-2,6,6,8-Tetramethyltricyclo[5.3.1.01.5]undecan-8-ol; Cedrol; (+)-Cedrol; (+)-雪松醇; (1S,2R,5S,7R,8R)-2,6,6,8-四甲基三环[5.3.1.01.5]十一烷-8-醇; 雪松醇; (+)-雪松醇

Database IDs

• CAS Number: 77-53-2
• EC Number: 201-035-6
• MDL Number: MFCD00062952
• Beilstein Number: 2206347
• PubChem SID: 24902089; 162243897; 24853230
• PubChem CID: 65575
• FEMA ID: 4503
• Flavis Number: 2.12

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1915302
• LogD (pH = 7.4): 3.1915305
• Log P: 3.1915305
• Molar Refractivity: 66.5265 cm^3
• Polarizability: 26.800741 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59 °C(lit.); 82-86 °C
• Boiling Point: 273 °C(lit.)
• Refractive Index: n20/D 1.509-1.515
• Optical Rotation: [α]20/D +10.5±1°, c = 5% in chloroform

Safety Information

• RTECS: PB7728666
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Grade: Kosher; redistilled
• Biological Source: from Juniperus mexicana
• Origin: USA origin
• Empirical Formula (Hill Notation): C15H26O

DETAILS

Sigma Aldrich - 22135

Packaging
5 g in glass bottle

Sigma Aldrich - W521418

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum
Preparation Note
Extraction method: fractional distillation