Octanoylglucuronide
[CAS# 99910-55-1]

Identification

• Name: Octanoylglucuronide
• Synonyms: (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-Octanoyloxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(1-Oxooctoxy)-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-6-Caprylyloxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₁₄H₂₄O₈
• Molecular Weight: 320.34
• CAS Registry Number: 99910-55-1
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OC(=O)CCCCCCC)C(=O)O)O)O)O
• InChI: 1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
• InChIKey: ASFORWUCPCKFPY-BYNIDDHOSA-N

Properties

• Density: 1.334g/cm³ (Cal.)
• Boiling point: 498.077°C at 760 mmHg (Cal.)
• Flash point: 180.561°C (Cal.)