3-methyl-5,6-dihydro-1,4-dioxine-2-carboxylic acid

• ChemBase ID: 143689
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: CC1=C(OCCO1)C(=O)O
• Canonical SMILES: OC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C6H8O4/c1-4-5(6(7)8)10-3-2-9-4/h2-3H2,1H3,(H,7,8)
• InChIKey: WZTMMYVTLOVLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5,6-dihydro-1,4-dioxine-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-5,6-dihydro-1,4-dioxine-2-carboxylic acid
• Synonyms: 3-methyl-5,6-dihydro-1,4-dioxine-2-carboxylic acid; 3-Methyl-5,6-dihydro-1,4-dioxine-2-carboxylic acid

Database IDs

• CAS Number: 135813-44-4
• MDL Number: MFCD08059728
• PubChem SID: 162237906
• PubChem CID: 15376174

CALCULATED PROPERTIES

• Acid pKa: 3.8720613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.083835
• LogD (pH = 7.4): -3.678228
• Log P: -0.44965366
• Molar Refractivity: 34.589 cm^3
• Polarizability: 12.847862 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H8O4

DETAILS

Sigma Aldrich - CBR00465

Other Notes
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Legal Information
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