3-ethylheptanal

• ChemBase ID: 244571
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: O=CCC(CC)CCCC
• Canonical SMILES: CCCCC(CC=O)CC
• InChI: InChI=1S/C9H18O/c1-3-5-6-9(4-2)7-8-10/h8-9H,3-7H2,1-2H3
• InChIKey: GDVBVQRZGJITDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylheptanal
• IUPAC Traditional name: 3-ethylheptanal
• Synonyms: 3-ethylheptanal

Database IDs

• MDL Number: MFCD11553592
• PubChem SID: 164300481
• PubChem CID: 11550030

CALCULATED PROPERTIES

• Acid pKa: 15.989767
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8284364
• LogD (pH = 7.4): 2.8284364
• Log P: 2.8284364
• Molar Refractivity: 43.8988 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.349

Product Information

• Purity: 95%