Calcium 4-aminobutanoate 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate (1:1:1)
[CAS# 85625-91-8]

Identification

• Name: Calcium 4-aminobutanoate 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate (1:1:1)
• Synonyms: Calcium γ-aminobutyratopantothenate
• Molecular Formula: C₁₃H₂₄CaN₂O₇
• Molecular Weight: 360.42
• CAS Registry Number: 85625-91-8
• SMILES: [Ca+2].O=C(NCCC([O-])=O)C(O)C(C)(C)CO.[O-]C(=O)CCCN
• InChI: 1S/C9H17NO5.C4H9NO2.Ca/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;5-3-1-2-4(6)7;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1-3,5H2,(H,6,7);/q;;+2/p-2
• InChIKey: KFTKGHSKCQFPLF-UHFFFAOYSA-L

Properties

• Boiling point: 551.5°C at 760 mmHg (Cal.)
• Flash point: 287.3°C (Cal.)