2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid

• ChemBase ID: 179221
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C1(COC(OC1)(C)C)(C)C(=O)O
• Canonical SMILES: OC(=O)C1(C)COC(OC1)(C)C
• InChI: InChI=1S/C8H14O4/c1-7(2)11-4-8(3,5-12-7)6(9)10/h4-5H2,1-3H3,(H,9,10)
• InChIKey: WZEWDEAIHCUMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid
• IUPAC Traditional name: 2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid
• Synonyms: 2,2,5-Trimethyl-m-dioxane-5-carboxylic Acid; 2,2,5-Trimethyl-1,3-dioxane-5-carboxylic Acid

Database IDs

• CAS Number: 16837-14-2
• MDL Number: MFCD08272187
• PubChem SID: 164235131
• PubChem CID: 11355776

CALCULATED PROPERTIES

• Acid pKa: 4.2645545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.540719
• LogD (pH = 7.4): -2.2714393
• Log P: 0.717073
• Molar Refractivity: 42.1025 cm^3
• Polarizability: 16.729769 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Methanol
• Apperance: White Solid
• Melting Point: 108-111°C; 117 - 119°C
• Hydrophobicity(logP): 1.013

Product Information

• Purity: 95%