Grundinformationen
- Standard-SMILES
CC(C=O)Cc1ccc(C(C)(C)C)cc1- InChIKey
SDQFDHOLCGWZPU-UHFFFAOYSA-N- Summenformel
- C14H20O
- Durchschnittliche Molmasse
- 204,31 g/mol
- Monoisotopische Masse
- 204,15141526
Namen und Bezeichner
- Bevorzugter Name
- Lilial
- IUPAC
- 3-(4-tert-butylphenyl)-2-methylpropanal
- Lokaler Name
- 2-(4-tert-Butylbenzyl)propionaldehyd
- Englischer Name
- Lily aldehyde
- Summenformel
- C14H20O
- Molmasse
- 204.31
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
80-54-6- PubChem CID
- 228987
- DTXSID
DTXSID9026500- ChEMBL
CHEMBL1496715- UNII
- T7540GJV69
- EC Number
- 201-289-8
- Nikkaji
- J11.845A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,9
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 194
Experimentelle und physikochemische Eigenschaften
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
Physikochemische Eigenschaften
- Schmelzpunkt
- 106 · 106-109 °C
- Siedepunkt
- 150 °C · 150°C 10mm
- Dichte
- 0.946 g/mL · 0.946 g/mL at 20 °C(lit.)
- Dampfdruck
- 0.25 Pa · 0.25Pa at 20℃
- Brechungsindex
- 20 · n20/D 1.505
- Flammpunkt
- 100 °C · 100°C
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- Aggregatzustand
- Liquid
- Farbe
- Colorless to Light yellow
- Geruch (Odor)
- 100 % · at 100.00 %. floral muguet watery green powdery cumin
- Geruchsart
- floral
- Wasserlöslichkeit
- 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
- Kosmetik-Inhaltsstoffe Funktionen
- 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℃
- CAS Datenbank
- 80 · 80-54-6(CAS DataBase Reference)
- NIST chemische Informationen
- Lilial(80-54-6)
- EPA chemische Informationen
- 4 · Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl- (80-54-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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)
Gefahrenhinweise
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
Hazard Classes and Categories
Acute Tox. 4 (98.7%)
Acute toxicity - category 4
Skin corrosion/irritation - Category 2
Flammable liquids - Category 4
Repr. 1B
Sicherheitsdaten
- F
- 10
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3082 9/PG 3
- hs_code
- 29121900
- RTECS-Nr.
- MW4895000
- risk_code
- 22-38-51/53-62-43
- hazard_code
- Xn,N
- safety_code
- 60-61-36/37
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Repr. 1BSkin Irrit. 2Skin Sens. 1
Chemie und Industrie
Verwendung und Herstellung
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)]
Anwendungen
VerwendenIn 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.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Zugehörige Reaktionen
Verknüpfte Notizen
Wird geladen…