1,4-dioxane-2-carboxylic acid

• ChemBase ID: 60638
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: C1COC(CO1)C(=O)O
• Canonical SMILES: OC(=O)C1COCCO1
• InChI: InChI=1S/C5H8O4/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H,6,7)
• InChIKey: VGBAYGFELCUXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxane-2-carboxylic acid
• IUPAC Traditional name: 1,4-dioxane-2-carboxylic acid
• Synonyms: 1,4-Dioxane-2-carboxylic acid; [1,4]Dioxane-2-carboxylic acid

Database IDs

• CAS Number: 89364-41-0
• MDL Number: MFCD06260725
• PubChem SID: 162026379
• PubChem CID: 5230755

CALCULATED PROPERTIES

• Acid pKa: 3.5331256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3638175
• LogD (pH = 7.4): -3.769237
• Log P: -0.40401143
• Molar Refractivity: 27.9169 cm^3
• Polarizability: 11.299419 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.806

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%