2-Ethylbutyric Acid

• CAS: 88-09-5
• Catalog Number: ACM88095
• Category: Other Products
• Molecular Weight: 116.16
• Molecular Formula: C6H12O2
• Synonyms: 3-Pentanecarboxylic acid
• IUPAC Name: 2-Ethylbutanoic acid
• Canonical SMILES: CCC(CC)C(=O)O
• InChI: InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChI Key: OXQGTIUCKGYOAA-UHFFFAOYSA-N
• Boiling Point: 99-101 °C/18 mmHg(lit.)
• Melting Point: (-16)-(-13) °C(lit.)
• Flash Point: 190 °F
• Density: 0.92 g/mL at 25 °C(lit.)
• Appearance: Clear liquid
• Storage: Store below +30 °C
• Assay: 0.9999
• Complexity: 74.6
• Defined Atom Stereocenter Count: 0
• Exact Mass: 116.083729621
• Formal Charge: 0
• Heavy Atom Count: 8
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• Isotope Atom Count: 0
• Monoisotopic Mass: 116.083729621
• Packaging: 1 kg
• Refractive Index: n20/D 1.413(lit.)
• Rotatable Bond Count: 3
• Stability: Stable under normal temperatures and pressures.
• Storage Conditions: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area.
• Topological Polar Surface Area: 37.3 Ų
• XLogP3-AA: 1.7