2-propylpentanal

• ChemBase ID: 177066
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: C(CC(CCC)C=O)C
• Canonical SMILES: CCCC(C=O)CCC
• InChI: InChI=1S/C8H16O/c1-3-5-8(7-9)6-4-2/h7-8H,3-6H2,1-2H3
• InChIKey: BAUHZKXBGXCLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpentanal
• IUPAC Traditional name: 2-propyl-pentanal
• Synonyms: 2-Propyl Pentyraldehyde; 2-Propylpentanal; 2-Propyl Valeraldehyde

Database IDs

• CAS Number: 18295-59-5
• PubChem SID: 164232976
• PubChem CID: 87560

CALCULATED PROPERTIES

• Acid pKa: 16.608807
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.639835
• LogD (pH = 7.4): 2.639835
• Log P: 2.639835
• Molar Refractivity: 39.3237 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil
• Boiling Point: 78-81°C@150mm Hg

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P838325

An interesting synthetic intermediate.