1,1,3-triethoxybutane

• ChemBase ID: 111454
• Molecular Formular: C10H22O3
• Molecular Mass: 190.27988
• Monoisotopic Mass: 190.15689456
• SMILES: CCOC(C)CC(OCC)OCC
• Canonical SMILES: CCOC(CC(OCC)OCC)C
• InChI: InChI=1S/C10H22O3/c1-5-11-9(4)8-10(12-6-2)13-7-3/h9-10H,5-8H2,1-4H3
• InChIKey: MDIBXLWYZGZAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-triethoxybutane
• IUPAC Traditional name: butane, 1,1,3-triethoxy-
• Synonyms: 1,1,3-TRIETHOXYBUTANE

Database IDs

• CAS Number: 5870-82-6
• PubChem SID: 162103084
• PubChem CID: 22163

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.1137786
• LogD (pH = 7.4): 2.1137786
• Log P: 2.1137786
• Molar Refractivity: 52.9535 cm^3
• Polarizability: 21.228058 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3

DETAILS

MP Biomedicals - 05219258

MP Biomedicals Rare Chemical collection