[(2S)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl acetate

• ChemBase ID: 158503
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC(=O)OC[C@@H]1CCC2CC1C2(C)C
• Canonical SMILES: CC(=O)OC[C@@H]1CCC2CC1C2(C)C
• InChI: InChI=1S/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3/t9-,10?,11?/m1/s1
• InChIKey: UWHRPSXEBAXLDR-KPPDAEKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl acetate
• Synonyms: (1S,2S)-6,6-Dimethylbicyclo[3.1.1.]heptane-2-methyl acetate; (-)-trans-Myrtanyl acetate; (1S,2S)-6,6-二甲基二环[3.1.1.]庚烷-2-乙酸甲酯; (-)-反式-乙酸桃金娘烯酯

Database IDs

• CAS Number: 90934-53-5
• MDL Number: MFCD00210049
• Beilstein Number: 3197592
• PubChem SID: 162252639; 24869637
• PubChem CID: 6427502

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2896414
• LogD (pH = 7.4): 2.2896414
• Log P: 2.2896414
• Molar Refractivity: 54.8755 cm^3
• Polarizability: 22.13721 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.990 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.469
• Optical Rotation: [α]20/D -23±1°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

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