(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

• ChemBase ID: 158509
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C2(C)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m1/s1
• InChIKey: KGEKLUUHTZCSIP-SCVCMEIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
• IUPAC Traditional name: (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
• Synonyms: (+)-Acetic acid bornyl ester; endo-(1R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate; (+)-Bornyl acetate; (+)-乙酸冰片酯; 内型-1R-1,7,7-三甲基二环[2.2.1]庚烷-2-醇乙酸酯; 右旋乙酸冰片酯

Database IDs

• CAS Number: 20347-65-3
• EC Number: 243-750-6
• MDL Number: MFCD00135942
• Beilstein Number: 1909308
• PubChem SID: 162252645; 24869473
• PubChem CID: 6950274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4305832
• LogD (pH = 7.4): 2.4305832
• Log P: 2.4305832
• Molar Refractivity: 54.4658 cm^3
• Polarizability: 22.13721 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 185 °F; 85 °C
• Density: 0.984 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.463
• Optical Rotation: [α]20/D +42±1°, neat

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H20O2