2-ethylbutanoyl 2-ethylbutanoate

• ChemBase ID: 123427
• Molecular Formular: C12H22O3
• Molecular Mass: 214.30128
• Monoisotopic Mass: 214.15689456
• SMILES: O(C(=O)C(CC)CC)C(=O)C(CC)CC
• Canonical SMILES: CCC(C(=O)OC(=O)C(CC)CC)CC
• InChI: InChI=1S/C12H22O3/c1-5-9(6-2)11(13)15-12(14)10(7-3)8-4/h9-10H,5-8H2,1-4H3
• InChIKey: YCURDTPXHPXCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutanoyl 2-ethylbutanoate
• IUPAC Traditional name: 2-ethylbutanoyl 2-ethylbutanoate
• Synonyms: 2-Ethylbutyric anhydride; 2-ethylbutanoic anhydride; Diethylacetic anhydride; 2-Ethylbutyric anhydride; 二乙基乙酸酐; 2-乙基丁酸酐

Database IDs

• CAS Number: 54502-37-3
• EC Number: 259-187-4
• MDL Number: MFCD00042894
• Beilstein Number: 1782124
• PubChem SID: 24845434; 162217780
• PubChem CID: 96332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9527996
• LogD (pH = 7.4): 3.9527996
• Log P: 3.9527996
• Molar Refractivity: 58.8888 cm^3
• Polarizability: 23.672321 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.927 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.425

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: ≥95.0% (NT)
• Linear Formula: [(C2H5)2CHCO]2O