1,3-dimethoxypropan-2-ol

• ChemBase ID: 69781
• Molecular Formular: C5H12O3
• Molecular Mass: 120.14698
• Monoisotopic Mass: 120.07864424
• SMILES: C(C(COC)O)OC
• Canonical SMILES: COCC(COC)O
• InChI: InChI=1S/C5H12O3/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3
• InChIKey: ZESKRVSPQJVIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxypropan-2-ol
• IUPAC Traditional name: 2-propanol, 1,3-dimethoxy-
• Synonyms: 1,3-Dimethoxypropan-2-ol

Database IDs

• CAS Number: 623-69-8
• MDL Number: MFCD01076303
• PubChem SID: 162035506
• PubChem CID: 12190

CALCULATED PROPERTIES

• Log P: -0.552761
• Molar Refractivity: 30.0185 cm^3
• Polarizability: 11.994462 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.682158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.552761
• LogD (pH = 7.4): -0.55276126

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.669

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%