3-(tert-butoxy)-1,1-diethoxypropane

• ChemBase ID: 139282
• Molecular Formular: C11H24O3
• Molecular Mass: 204.30646
• Monoisotopic Mass: 204.17254463
• SMILES: CCOC(CCOC(C)(C)C)OCC
• Canonical SMILES: CCOC(CCOC(C)(C)C)OCC
• InChI: InChI=1S/C11H24O3/c1-6-12-10(13-7-2)8-9-14-11(3,4)5/h10H,6-9H2,1-5H3
• InChIKey: MRQBBJUKNGWWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)-1,1-diethoxypropane
• IUPAC Traditional name: 3-(tert-butoxy)-1,1-diethoxypropane
• Synonyms: 3-tert-Butoxy-1,1-diethoxypropane; 3-Butoxy-propionaldehyde diethyl acetal; 3-叔丁氧基-1,1-二乙氧基丙烷; 3-丁氧基-丙醛二乙缩醛

Database IDs

• CAS Number: 104513-14-6
• MDL Number: MFCD18848744
• Beilstein Number: 1745964
• PubChem SID: 24889333; 162233530
• PubChem CID: 16218744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.394355
• LogD (pH = 7.4): 2.394355
• Log P: 2.394355
• Molar Refractivity: 57.5917 cm^3
• Polarizability: 23.067003 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.877 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.411

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC)
• Linear Formula: (CH3)3COCH2CH2CH(OCH2CH3)2