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: 204.313

Pharmacophore Features:

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

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3D structure (.sdf)
3D structure (.mol2)
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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

Charles AK, Darbre PD. 2009. Oestrogenic activity of benzyl salicylate, benzyl benzoate and butylphenylmethylpropional (Lilial) in MCF7 human breast cancer cells in vitro. J Appl Toxicol 29(5):422-434. DOI: 10.1002/jat.1429. URL: http://onlinelibrary.wiley.com/doi/10.1002/jat.1429/abstract.