(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-Trimethyl-4-Oxo-2-Cyclohexen-1-Yl]-3-Methyl-2,4-Pentadienoic Acid
[CAS# 6755-41-5]

Identification

• Name: (2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-Trimethyl-4-Oxo-2-Cyclohexen-1-Yl]-3-Methyl-2,4-Pentadienoic Acid
• Synonyms: (+)-(S)-ABA; (+)-S-ABA
• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32
• CAS Registry Number: 6755-41-5
• SMILES: CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C
• InChI: 1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
• InChIKey: JLIDBLDQVAYHNE-YKALOCIXSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 458.7±45.0°C at 760 mmHg (Cal.)
• Flash point: 245.4±25.2°C (Cal.)

References

• (1): Avijit Pramanik, Subhojit Majumdar and Gopal Das. Aryl azo imidazoles assisted assembly of anion/anion–water through salt formation, CrystEngComm, 2010, 12, 250.