2-(propan-2-yl)-1,3-dioxane-5-carboxylic acid

• ChemBase ID: 171871
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C1OC(OCC1C(=O)O)C(C)C
• Canonical SMILES: CC(C1OCC(CO1)C(=O)O)C
• InChI: InChI=1S/C8H14O4/c1-5(2)8-11-3-6(4-12-8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)
• InChIKey: LAMFNZWIXHJCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-dioxane-5-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-1,3-dioxane-5-carboxylic acid
• Synonyms: 2-(1-Methylethyl)-1,3-dioxane-5-carboxylic Acid; 2-Isopropyl-1,3-dioxane-5-carboxylic Acid

Database IDs

• CAS Number: 116193-72-7
• PubChem SID: 164227781
• PubChem CID: 19962532

CALCULATED PROPERTIES

• Acid pKa: 4.3094563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18650505
• LogD (pH = 7.4): -1.9268959
• Log P: 1.0291927
• Molar Refractivity: 41.4649 cm^3
• Polarizability: 16.729769 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - I824460

Intermediate in the preparation of Iobitridol.