1,3-diethyl 2-butylpropanedioate

• ChemBase ID: 145165
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: CCCCC(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3
• InChIKey: RPNFNBGRHCUORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-butylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-butylpropanedioate
• Synonyms: Diethyl butylmalonate; n-Butylmalonic acid diethyl ester; Diethyl n-butylmalonate; 正丁基丙二酸二乙酯

Database IDs

• CAS Number: 133-08-4
• EC Number: 205-089-1
• MDL Number: MFCD00009170
• Beilstein Number: 608785
• Merck Index: 141576
• PubChem SID: 24847059; 162239375
• PubChem CID: 67244

CALCULATED PROPERTIES

• Acid pKa: 14.233013
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5509791
• LogD (pH = 7.4): 2.550979
• Log P: 2.5509791
• Molar Refractivity: 56.4007 cm^3
• Polarizability: 22.553574 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235-240 °C(lit.); 236-239°C
• Flash Point: 201.2 °F; 93°C(199°F); 94 °C
• Density: 0.982; 0.983 g/mL at 25 °C(lit.)
• Refractive Index: 1.4230; n20/D 1.422(lit.)

Safety Information

• German water hazard class: 1
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)3CH(CO2C2H5)2

DETAILS

Sigma Aldrich - 112038

Packaging
100, 500 mL in glass bottle