2-propylheptanal

• ChemBase ID: 177040
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: C(C(CCCCC)C=O)CC
• Canonical SMILES: CCCCCC(CCC)C=O
• InChI: InChI=1S/C10H20O/c1-3-5-6-8-10(9-11)7-4-2/h9-10H,3-8H2,1-2H3
• InChIKey: FEFNFOUJRMDJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylheptanal
• IUPAC Traditional name: 2-propylheptanal
• Synonyms: 2-Propylheptanal

Database IDs

• CAS Number: 76058-49-6
• PubChem SID: 164232950
• PubChem CID: 3018634

CALCULATED PROPERTIES

• Acid pKa: 16.570488
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5289721
• LogD (pH = 7.4): 3.5289721
• Log P: 3.5289721
• Molar Refractivity: 48.5257 cm^3
• Polarizability: 19.23295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Oil