Molecule ID: 31241

IUPAC Name: 2-ethylhexanal

Description: The molecule is a saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has a role as a fungal metabolite and a bacterial xenobiotic metabolite.

SMILES: CCCCC(C=O)CC

SELFIES: [C][C][C][C][C][Branch1][Ring1][C][=O][C][C]

InChI: InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3

Molecular Properties:
- Polar Surface Area: 17.1 Ų
- LogP: 2.6