4-Methylphenyl-beta-D-Glucopyranosiduronic Acid
[CAS# 17680-99-8]

Identification

• Name: 4-Methylphenyl-beta-D-Glucopyranosiduronic Acid
• Synonyms: (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-Methylphenoxy)Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-Methylphenoxy)-2-Tetrahydropyrancarboxylic Acid; Beta-D-Glucopyranosiduronic Acid, 4-Methylphenyl
• Molecular Formula: C₁₃H₁₆O₇
• Molecular Weight: 284.27
• CAS Registry Number: 17680-99-8
• SMILES: [C@@H]2(O[C@@H](OC1=CC=C(C=C1)C)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)O
• InChI: 1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1
• InChIKey: JPAUCQAJHLSMQW-XPORZQOISA-N

Properties

• Density: 1.524g/cm³ (Cal.)
• Boiling point: 549.729°C at 760 mmHg (Cal.)
• Flash point: 211.647°C (Cal.)