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Lilial

CAT: 0804-HY-W014684-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-W014684-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lilial is a widely used synthetic fragrance and ester in consumer products. Lilial possesses estrogenic activity in vitro. Lilial can induce a toxic effect on mitochondria that causes a decrease in the viability of HaCaT cells. Lilial can increase NRF2 protein level in vitro. Lilial is able to target respiratory chain complexes, inhibit complexes I and II of the electron transport chain, increase the generation of reactive oxygen species, and decrease the level of intracellular ATP. Lilial can induce systemic toxicity in vivo. Lilial induces significant DNA strand breaks[1][2][3][4].
CAS Number
80-54-6
UNSPSC
12352005
Hazard Statement
H227, H302, H315, H317, H361, H401, H412
Target
Keap1-Nrf2; Mitochondrial Metabolism; Reactive Oxygen Species (ROS)
Type
Reference compound
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Field of Research
Endocrinology
Assay Protocol
https://www.medchemexpress.com/lilial.html
Purity
99.49
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=CC(C)CC1=CC=C(C(C)(C)C)C=C1
Molecular Formula
C14H20O
Molecular Weight
204.31
Precautions
H227, H302, H315, H317, H361, H401, H412
References & Citations
[1]Arnau EG, et al. Identification of Lilial as a fragrance sensitizer in a perfume by bioassay-guided chemical fractionation and structure-activity relationships. Contact Dermatitis. 2000 Dec;43 (6) :351-8.|[2]Charles, A. K., & Darbre, P. D. (2009) . Oestrogenic activity of benzyl salicylate, benzyl benzoate and butylphenylmethylpropional (Lilial) in MCF7 human breast cancer cells in vitro. Journal of applied toxicology : JAT, 29 (5), 422–434.|[3]Jablonská, E., et al., (2023) . Toxicological investigation of lilial. Scientific reports, 13 (1), 18536. |[4]Usta, J., et al., (2013) . Fragrance chemicals lyral and lilial decrease viability of HaCat cells' by increasing free radical production and lowering intracellular ATP level: protection by antioxidants. Toxicology in vitro : an international journal published in association with BIBRA, 27 (1), 339–348.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Lilial
CAS Number80-54-6
PubChem CID228987
IUPAC Name3-(4-tert-butylphenyl)-2-methylpropanal
Molecular FormulaC14H20O
Molecular Weight204.31
XLogP3.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity194
SMILES
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
InChI
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3
InChIKey
SDQFDHOLCGWZPU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lilial
CAS: 80-54-6
CID: 228987
Formula: C14H20O
MW: 204.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.31
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass204.151415257
Monoisotopic Mass204.151415257
Topological Polar Surface Area17.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity194
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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