Molecule ID: 8843

IUPAC Name: 3,7-dimethylocta-2,6-dienal

Description: The molecule is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has a role as a flavouring agent, a fragrance, an insecticide, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and a metabolite. It contains a geranial and a neral.

SMILES: CC(C)=CCCC(C)=CC=O

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

InChI: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3

Molecular Properties:
- Polar Surface Area: 17.1 Ų
- LogP: 3.0