lilial

Synonyms: lilial, "3-(4-(tert-butyl)phenyl)-2-methylpropanal", "3-(4-tert-butylphenyl)isobutyraldehyde", "lilyal", "lily aldehyde", "3-(4-tert-Butylphenyl)-2-methylpropanal", "3-(4-tert-butylphenyl)-2-methylpropionaldehyde", "2-(4-tert-Butylbenzyl)propionaldehyde", "3-(4-tert-butylphenyl)-2-methyl-propanal", "beta-3-(4-tert-Butylphenyl)isobutyraldehyde".

Source: Lilial is used in technical products, such as eg textile washing agents, as a scent, and generates a highly desired and pleasant lily-of-the-valley scent note.

Identifiers:

IUPAC Name: 3-(4-tert-butylphenyl)-2-methylpropanal
CAS Number: 80-54-6
PubChem ID: 228987
InChiKey: SDQFDHOLCGWZPU-UHFFFAOYSA-N
Canonical SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O

Structural Properties:

Molecular Formula: C₁₄H₂₀O
Molecular Weight: 204.31

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 15

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Evidence Supporting This Chemical as an Emerging Contaminant

Montes-Grajales, D., Fennix-Agudelo, M., & Miranda-Castro, W. (2017). Occurrence of personal care products as emerging chemicals of concern in water resources: A review. Science of the Total Environment, 595, 601-614.

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