1-butyl-4-(diethoxymethyl)benzene

• ChemBase ID: 145314
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: CCCCc1ccc(cc1)C(OCC)OCC
• Canonical SMILES: CCCCc1ccc(cc1)C(OCC)OCC
• InChI: InChI=1S/C15H24O2/c1-4-7-8-13-9-11-14(12-10-13)15(16-5-2)17-6-3/h9-12,15H,4-8H2,1-3H3
• InChIKey: VZIJDIWCWDYVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-(diethoxymethyl)benzene
• IUPAC Traditional name: 1-butyl-4-(diethoxymethyl)benzene
• Synonyms: 4-Butyl-α,α-diethoxytoluene; 4-Butylbenzaldehyde diethyl acetal; 4-丁基-α,α-二乙氧基甲苯; 4-丁基苯甲醛二乙缩醛

Database IDs

• CAS Number: 83803-80-9
• EC Number: 280-899-6
• MDL Number: MFCD00009466
• Beilstein Number: 5524651
• PubChem SID: 24866702; 162239520
• PubChem CID: 605679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6886683
• LogD (pH = 7.4): 4.6886683
• Log P: 4.6886683
• Molar Refractivity: 71.7476 cm^3
• Polarizability: 28.212814 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 250 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.045 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.); n20/D 1.481

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%; 90-95% (GC)
• Grade: technical
• Linear Formula: CH3(CH2)3C6H4CH(OC2H5)2

DETAILS

Sigma Aldrich - 426407

Other Notes
Remainder ethyl 4-butylbenzoate
Packaging
5 g in glass bottle