Lilial

Lilial
Names
	IUPAC name 3-(4-tert-Butylphenyl)-2-methylpropanal
	Other names 4-tert-Butyl-α-methyl-benzenepropanal; 4-tert-Butyl-α-methyl-hydrocinnamaldehyde; Butylphenyl methylpropional;
Identifiers
CAS Number	80-54-6 (Racemic) ; 75166-31-3 (2R) ; 75166-30-2 (2S) ;
3D model (JSmol)	Interactive image;
ChemSpider	1266494 (2R); 1363748 (2S); 199342;
ECHA InfoCard	100.001.173
EC Number	201-289-8;
PubChem CID	1549660 (2R); 1715213 (2S); 228987;
RTECS number	MW4895000;
UNII	T7540GJV69 (Racemic) ; 14X71K3AMT (2R) ; WP1PPC4R9G (2S) ;
UN number	3082
CompTox Dashboard (EPA)	DTXSID9026500 ;
	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 Key: SDQFDHOLCGWZPU-UHFFFAOYSA-N;
	SMILES CC(CC1=CC=C(C=C1)C(C)(C)C)C=O;
Properties
Chemical formula	C14H20O
Molar mass	204.313 g·mol−1
Appearance	Clear viscous liquid
Density	0.94 g/cm3
Melting point	−20 °C (−4 °F; 253 K)
Boiling point	275 °C (527 °F; 548 K)
Solubility in water	0.045 g/L at 20 °C
log P	4.36
Pharmacology
Routes of; administration	Topical
Related compounds
Related aldehydes	Bourgeonal; Isobutyraldehyde; Hexyl cinnamaldehyde; 2-Methylundecanal
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

Lilial (a trade name for lily aldehyde, also known as lysmeral) is a chemical compound commonly used as a perfume in cosmetic preparations and laundry powders, often under the name butylphenyl methylpropional. It is an aromatic aldehyde, naturally occurring in crow-dipper and tomato plants,^[2] and produced synthetically in large scale. It was banned for use in cosmetics by the EU in March 2022 after being found to be harmful to fertility.

^ ^a ^b Haefliger, Olivier P.; Jeckelmann, Nicolas; Ouali, Lahoussine; León, Géraldine (2010). "Real-Time Monitoring of Fragrance Release from Cotton Towels by Low Thermal Mass Gas Chromatography Using a Longitudinally Modulating Cryogenic System for Headspace Sampling and Injection". Analytical Chemistry. 82 (2): 729–737. doi:10.1021/ac902460d. ISSN 0003-2700. PMID 20025230.
^ https://pubchem.ncbi.nlm.nih.gov/compound/Lilial

[HaefligerJeckelmann2010-1] Haefliger, Olivier P.; Jeckelmann, Nicolas; Ouali, Lahoussine; León, Géraldine (2010). "Real-Time Monitoring of Fragrance Release from Cotton Towels by Low Thermal Mass Gas Chromatography Using a Longitudinally Modulating Cryogenic System for Headspace Sampling and Injection". Analytical Chemistry. 82 (2): 729–737. doi:10.1021/ac902460d. ISSN 0003-2700. PMID 20025230.

[2] ttps://pubchem.ncbi.nlm.nih.gov/compound/Lilial

[1]

[2]

Names

IUPAC name 3-(4-tert-Butylphenyl)-2-methylpropanal
Other names 4-tert-Butyl-α-methyl-benzenepropanal 4-tert-Butyl-α-methyl-hydrocinnamaldehyde Butylphenyl methylpropional
Identifiers
CAS Number	80-54-6 (Racemic)^Y 75166-31-3 (2R)^Y 75166-30-2 (2S)^Y
3D model (JSmol)	Interactive image
ChemSpider	1266494 (2R) 1363748 (2S) 199342
ECHA InfoCard	100.001.173
EC Number	201-289-8
PubChem CID	1549660 (2R) 1715213 (2S) 228987
RTECS number	MW4895000
UNII	T7540GJV69 (Racemic)^Y 14X71K3AMT (2R)^Y WP1PPC4R9G (2S)^Y
UN number	3082
CompTox Dashboard (EPA)	DTXSID9026500
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 Key: SDQFDHOLCGWZPU-UHFFFAOYSA-N
SMILES CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
Properties
Chemical formula	C₁₄H₂₀O
Molar mass	204.313 g·mol⁻¹
Appearance	Clear viscous liquid
Density	0.94 g/cm³
Melting point	−20 °C (−4 °F; 253 K)
Boiling point	275 °C (527 °F; 548 K)^[1]
Solubility in water	0.045 g/L at 20 °C
log P	4.36 ^[1]
Pharmacology
Routes of administration	Topical
Related compounds
Related aldehydes	Bourgeonal Isobutyraldehyde Hexyl cinnamaldehyde 2-Methylundecanal
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

Lilial

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