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

• ChemBase ID: 150007
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@@H](C3)C2(C)C)(C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C
• InChI: InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1
• InChIKey: HQKQRXZEXPXXIG-DTWJZALFSA-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-yl acetate
• IUPAC Traditional name: (1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undecan-8-yl acetate
• Synonyms: (+)-Cedryl acetate; Cedryl acetate; (+)-Cedryl acetate; (+)-乙酸柏木酯; 乙酸柏木酯; (+)-乙酸柏木酯

Database IDs

• CAS Number: 77-54-3
• EC Number: 201-036-1
• MDL Number: MFCD00077764
• Beilstein Number: 2052432
• PubChem SID: 24902090; 24869339; 162244169
• PubChem CID: 13918856
• Flavis Number: 9.171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6326559
• LogD (pH = 7.4): 3.6326559
• Log P: 3.6326559
• Molar Refractivity: 75.678 cm^3
• Polarizability: 30.618216 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C
• Boiling Point: >200 °C(lit.)
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.499(lit.)
• Optical Rotation: [α]20/D +26±1°, c = 1% in ethanol

Safety Information

• RTECS: FJ1680000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (sum of enantiomers, GC)
• Grade: technical
• Empirical Formula (Hill Notation): C17H28O2

DETAILS

Sigma Aldrich - 45885

Packaging
1 g in glass bottle

Sigma Aldrich - W521507

Packaging
1 sample in glass bottle