Lilial
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Lilial
structure -
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CAS No:
80-54-6
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Formula:
C14H20O
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Chemical Name:
Lilial
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Synonyms:
Benzenepropanal,4-(1,1-dimethylethyl)-α-methyl-;Hydrocinnamaldehyde,p-tert-butyl-α-methyl-;4-(1,1-Dimethylethyl)-α-methylbenzenepropanal;p-tert-Butyl-α-methylhydrocinnamaldehyde;Lilial;α-Methyl-p-tert-butylhydrocinnamaldehyde;3-(4-tert-Butylphenyl)-2-methylpropanal;3-(p-tert-Butylphenyl)isobutylaldehyde;3-(p-tert-Butylphenyl)-2-methylpropionaldehyde;p-tert-Butyl-α-methylhydrocinnamic aldehyde;4-tert-Butyl-α-methylhydrocinnamic aldehyde;(±)-2-Methyl-3-(4-tert-butylphenyl)propanal;PT-Bucinal;NSC 22275;Lilestralis;2-Methyl-3-(4-tert-butylphenyl)propanal;2-[(4-tert-Butylphenyl)methyl]propanal;β-Lilial;Lysmeral;lilestral;Lysmeral Extra;p-tert-Butyl-α-methyldihydrocinnamaldehyde;2-Methyl-3-(p-tert-butylphenyl)propanal;2-(4-tert-Butylbenzyl)propanal;2-(4-tert-Butylbenzyl)propionaldehyde;P-T-Bucinal;Butylphenyl methylpropional;39390-70-0;75166-25-5
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CAS No:
Description
Lily aldehyde is a homolog of
cyclamenaldehyde. The racemic compound is a colorless to slightly yellow liquid
with a mild-floral odor, reminiscent of cyclamen and lily of the valley.
The aldehyde is prepared by the same routes as cyclamenaldehyde.
Other routes start from ??-methylcinnamaldehyde. ??-Methylcinnamaldehyde
(from benzaldehyde and propionaldehyde) is hydrogenated to ??-methyldihydrocinnamic
alcohol.The alcohol is alkylated with tert-butyl chloride or isobutene to
4-tert-but
Liquid
Characteristics
17.1
3.9
Liquid
0.942 g/cm3 @ Temp: 25 °C
106-109 °C
95-96 °C @ Press: 1 Torr
100°C
1.491
2-8°C
Safety Information
UN 3082 9/PG 3
2
22-38-51/53-62-43
60-61-36/37
MW4895000
Xn,N
P201-P273-P280-P308 + P313-P333 + P313-P391
H302-H315-H317-H361-H411
|Warning|H302 (98.91%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P261, P264, P270, P272, P273, P280, P281, P301+P312, P302+P352, P308+P313, P321, P330, P332+P313, P333+P313, P362, P363, P391, P405, and P501|Aggregated GHS information provided by 2196 companies from 55 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H302: Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P261, P264, P270, P272, P280, P281, P301+P312, P302+P352, P308+P313, P321, P330, P332+P313, P333+P313, P362, P363, P405, and P501|H315: Causes skin irritation [Warning Skin corrosion/irritation]|P260, P261, P264, P271, P272, P273, P280, P302+P352, P304+P340, P312, P314, P321, P332+P313, P333+P313, P362, P363, P391, P403+P233, P405, and P501
Lilial Use and Manufacturing
The preparation method is to add phosphorus oxychloride to dimethylformamide (DMF) below 20°C, increase the temperature to 70-80°C, add 4-tert-butylpropiophenone dropwise, and then react at 70-80°C 5h, then treated with 30% sodium hydroxide below 70℃ to obtain 96% enal, which is hydrogenated and reduced under palladium/carbon catalysis to obtain the corresponding saturated aldehyde, namely 2-methyl-3- (4-tert-Butylphenyl) propionaldehyde.
Colorless transparent liquid. Boiling point 126-127℃ (0.80kPa), 96-98℃ (0.133kPa), relative density 0.942-0.947 (204℃), refractive index 1.504-1.507. Soluble in ethanol and oil, insoluble in water.
Intermediates
AROMA CHEMICALS
1,000,000 - 10,000,000 lb
All other chemical product and preparation manufacturing|Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl-: ACTIVE
Cosmetics -> Masking|Environmental transformation -> Pesticide transformation products (metabolite, successor)
CGA 289273 is a known environmental transformation product of Fenpropidin.
Computed Properties
Molecular Weight:204.31
XLogP3:3.9
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:204.151415257
Monoisotopic Mass:204.151415257
Topological Polar Surface Area:17.1
Heavy Atom Count:15
Complexity:194
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Drug Function and Efficacy
Fragrance ingredient imparting floral notes; commonly used in perfumes and cosmetics
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