1,1-dimethoxypropan-2-ol

• ChemBase ID: 143390
• Molecular Formular: C5H12O3
• Molecular Mass: 120.14698
• Monoisotopic Mass: 120.07864424
• SMILES: CC(C(OC)OC)O
• Canonical SMILES: COC(C(O)C)OC
• InChI: InChI=1S/C5H12O3/c1-4(6)5(7-2)8-3/h4-6H,1-3H3
• InChIKey: PRAYXKGWSGUXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxypropan-2-ol
• IUPAC Traditional name: 1,1-dimethoxypropan-2-ol
• Synonyms: 2-Hydroxypropionaldehyde dimethyl acetal; rac-Lactaldehyde dimethyl acetal; (RS)-1,1-Dimethoxy-2-propanol; 1,1-dimethoxypropan-2-ol

Database IDs

• CAS Number: 42919-42-6
• MDL Number: MFCD12024289
• Beilstein Number: 1918747
• PubChem SID: 162237610
• PubChem CID: 554378

CALCULATED PROPERTIES

• Acid pKa: 13.716212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12992501
• LogD (pH = 7.4): 0.1299248
• Log P: 0.12992501
• Molar Refractivity: 29.5047 cm^3
• Polarizability: 11.994462 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 122 °F; 50 °C
• Hydrophobicity(logP): -0.624

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-67
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H336
• GHS Precautionary statements: P261

Product Information

• Purity: ≥97.0% (GC); 95%
• Empirical Formula (Hill Notation): C5H12O3