(1R,4aS,4bR)-1,4a-Dimethyl-7-Propan-2-Yl-2,3,4,4b,5,9,10,10a-Octahydro Phenanthrene-1-Carboxylic Acid
[CAS# 79-54-9]

Identification

• Name: (1R,4aS,4bR)-1,4a-Dimethyl-7-Propan-2-Yl-2,3,4,4b,5,9,10,10a-Octahydro Phenanthrene-1-Carboxylic Acid
• Synonyms: (1R,4Ar,4Bs,10Ar)-7-Isopropyl-1,4A-Dimethyl-2,3,4,4B,5,9,10,10A-Octahydrophenanthrene-1-Carboxylic Acid; L-Sapietic Acid; .Delta.6,8(14)-Abietadienoic Acid
• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.46
• CAS Registry Number: 79-54-9
• SMILES: [C@]12([C@H]([C@@](C(=O)O)(C)CCC1)CCC3=CC(=CC[C@H]23)C(C)C)C
• InChI: 1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
• InChIKey: RWWVEQKPFPXLGL-ONCXSQPRSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 429.4±44.0°C at 760 mmHg (Cal.)
• Flash point: 204.6±23.1°C (Cal.)

References

• (1): Motohiro Nishio. The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates, Phys. Chem. Chem. Phys., 2011, 13, 13873.