1-butyl 3-ethyl propanedioate

• ChemBase ID: 293112
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: O=C(OCC)CC(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)CC(=O)OCC
• InChI: InChI=1S/C9H16O4/c1-3-5-6-13-9(11)7-8(10)12-4-2/h3-7H2,1-2H3
• InChIKey: IHVVZSPWQJWRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl 3-ethyl propanedioate
• IUPAC Traditional name: 1-butyl 3-ethyl propanedioate
• Synonyms: Butyl ethyl malonate

Database IDs

• CAS Number: 17373-84-1
• MDL Number: MFCD00092334
• PubChem SID: 180678643
• PubChem CID: 5140436

CALCULATED PROPERTIES

• Acid pKa: 12.359423
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6413778
• LogD (pH = 7.4): 1.641373
• Log P: 1.6413778
• Molar Refractivity: 47.1482 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%