Basic information
- CAS
80-54-6- Standard SMILES
CC(C=O)Cc1ccc(C(C)(C)C)cc1- InChIKey
SDQFDHOLCGWZPU-UHFFFAOYSA-N- Molecular formula
- C14H20O
- Average molar mass
- 204.31 g/mol
- Monoisotopic mass
- 204.15141526
Names & identifiers
- Preferred name
- Lilial
- IUPAC
- 3-(4-tert-butylphenyl)-2-methylpropanal
- English name
- Lily aldehyde
- Molecular formula
- C14H20O
- Molecular weight
- 204.31
Names & synonyms
80-54-6Liliallily aldehyde2-(4-tert-Butylbenzyl)propionaldehydeButylphenyl methylpropionalDTXSID90265004-tert-butyl-alpha-methylhydrocinnamaldehydeBenzenepropanal, 4-(1,1-dimethylethyl)-alpha-methyl-T7540GJV69p-tert-Butyl-alpha-methylhydrocinnamic aldehydeNSC-22275DTXCID606500
Show more names
LYSMERALLillialLilialdehydesynthetic convallaria aldehyde4-(1,1-Dimethylethyl)-methylbenzenepropanalPropanal, alpha-methyl-beta-(p-tert.-butylphenyl)-
BETA-LILIALRefChem:153446201-289-83-(4-(tert-Butyl)phenyl)-2-methylpropanal3-(4-tert-Butylphenyl)isobutyraldehydeLilestralis3-(4-tert-Butylphenyl)-2-methylpropanalLilyal
Database identifiers
- CAS
80-54-6- PubChem CID
- 228987
- DTXSID
DTXSID9026500- ChEMBL
CHEMBL1496715- UNII
- T7540GJV69
- EC Number
- 201-289-8
- Nikkaji
- J11.845A
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 194
Experimental & physicochemical properties
Cosmetics
Cosmetics ingredient -> Base; Flavor; Fragrance; Opacifying Agent; Other (Specify)
Masking
Fragrances
Fragrance substance (p-tert-Butyl-α-methylhydrocinnamic aldehyde (p-BMHCA)) -> IFRA amendment 49
Fragrance Ingredient (p-t-Butyl-alpha-methylhydrocinnamic aldehyde) -> IFRA transparency List
Fragrance
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionCBI; Liquid; Other Solid; Liquid
Physicochemical properties
- Melting point
- 106 · 106-109 °C
- Boiling point
- 150 °C · 150°C 10mm
- Density
- 0.946 g/mL · 0.946 g/mL at 20 °C(lit.)
- vapor pressure
- 0.25 Pa · 0.25Pa at 20℃
- refractive index
- 20 · n20/D 1.505
- Flash point
- 100 °C · 100°C
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Liquid
- color
- Colorless to Light yellow
- Odor
- 100 % · at 100.00 %. floral muguet watery green powdery cumin
- Odor Type
- floral
- Water Solubility
- 33 mg/L · 33mg/L at 20℃
- BRN
- 880140 · 880140
- Henry's Law Constant
- 5.7 · 5.7×10-1 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- Cosmetics Ingredients Functions
- FRAGRANCEPERFUMING
- 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
- SMILES
- [H]C(=O)C(C)Cc1ccc(cc1)C(C)(C)C
- LogP
- 4.2 at · 4.2 at 24℃
- Substances of Very High Concern (SVHC) Candidate List
- 2 · 2-(4-tert-butylbenzyl)propionaldehyde and its individual stereoisomers (80-54-6)
- CAS DataBase Reference
- 80 · 80-54-6(CAS DataBase Reference)
- EWG's Food Scores
- 4 · 4-7
- FDA UNII
- 7540 GJV69 · T7540GJV69
- NIST Chemistry Reference
- Lilial(80-54-6)
- EPA Substance Registry System
- 4 · Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl- (80-54-6)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H317-H361-H412
- Precautionary statements
- 202 · P202-P273-P280-P301+P312-P302+P352-P308+P313
- Hazard Codes
- Xn,N
- Risk Statements
- 22 · 22-38-51/53-62-43
- Safety Statements
- 60 · 60-61-36/37
- RIDADR
- 3082 · UN 3082 9/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 4895000 · MW4895000
- F
- 10 · 10
- TSCA
- TSCA listed
- HS Code
- 29121900 · 29121900
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Repr. 1BSkin Irrit. 2Skin Sens. 1
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H360Fd: May damage fertility; Suspected of damaging the unborn child [Danger Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Danger
H302 (98.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl-
Hazard Traits - Reproductive Toxicity
Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 09-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13572
Substance: 2-(4-tert-butylbenzyl)propionaldehyde
3-(4-tert-Butylphenyl)-2-methylpropanal: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Phenyl propanaldehydes
Hazard Classes and Categories
Acute Tox. 4 (98.7%)
Acute toxicity - category 4
Skin corrosion/irritation - Category 2
Flammable liquids - Category 4
Repr. 1B
Safety data
- F
- 10
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MW4895000
- ridadr
- UN 3082 9/PG 3
- hs_code
- 29121900
- risk_code
- 22-38-51/53-62-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn,N
- safety_code
- 60-61-36/37
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H302-H315-H317-H361-H412
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Repr. 1BSkin Irrit. 2Skin Sens. 1
- Precautionary statements
- P202-P273-P280-P301+P312-P302+P352-P308+P313
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards
p-tert-Butyl-α-methylhydrocinnamic aldehyde (p-BMHCA)
Benzenepropanal, 4-(1,1-dimethylethyl)-alpha-methyl-; p-t-Bucinal; 2-(4-tert-Butylbenzyl)propionaldehyde; p-t-Butyl-alpha-methylhydrocinnamaldehyde; Butylphenyl methylpropional; alpha-Methyl-Ã-(p-t-butylphenyl)propionaldehyde; Lilestralis (commercial name); Lilial (commercial name); Lysmeral (commercial name)
IFRA_STD_015.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard_Prohibition: This material should not be used as a fragrance ingredient
Household Products
Cosmetics product ingredient: 2-(4-tert-Butylbenzyl)propionaldehyde (Lilial; BUTYLPHENYL METHYLPROPIONAL)
Information on 377 consumer products that contain Butylphenyl Methylpropional in the following categories is provided:
Information on 2 consumer products that contain Butylphenyl methylpropional in the following categories is provided:
Use Classification
Fragrance Ingredients
Cosmetics -> Masking
Environmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information
Plastics Material and Resin Manufacturing
Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0 (Prohibited) [Products applied to the lips]
0.09 [Products applied to the axillae]
0.04 [Products applied to the face/body using fingertips]
1.4 [Products related to fine fragrances]
0.06 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.05 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Applications
DescriptionLily aldehyde (also known as lysmeral or Lilial) is a chemical compound commonly used as a perfume in cosmetic preparations and laundry powders1-3. It is fresh light green floral lily muguet lindenblossom aldehyde. Lilial is used in a wide variety of compositions where it confers a particularly recommended for floral notes such as muguet, linden-blossom and cyclamen2.
UsesIn addition to its applications in the perfume and aroma industry, lilial is used mainly for the synthesis of substituted 3-(4-tert-butylphenyl)-2-methylpropylamines, a new class of substances with fungicidal properties. These compounds are effective against mildew in barley and wheat.
Uses2-(4-tert-Butylbenzyl)propionaldehyde may be used as a reference standard for the determination of 2-(4-tert-butylbenzyl)propionaldehyde in:Human urine samples by ultra-high performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) equipped with electrospray ionization (ESI) source and multiple reaction monitoring (MRM) mode of detection.Deodorants and air fresheners by sonication extraction coupled with gas chromatography-mass spectrometry (GC-MS).Scented consumer products by GC-MS as well as GC in combination with olfactometry.
General Description2-(4-tert-Butylbenzyl)propionaldehyde is categorized under the synthetic fragrance class of compounds widely utilized in consumer products such as perfumes, after shave lotions, cosmetics, etc.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
26 records
Compound notes
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