Grundinformationen
- Standard-SMILES
CC(C)(C)c1ccc(CCC=O)cc1- InChIKey
FZJUFJKVIYFBSY-UHFFFAOYSA-N- Summenformel
- C13H18O
- Durchschnittliche Molmasse
- 190,28 g/mol
- Monoisotopische Masse
- 190,1357652
Namen und Bezeichner
- Bevorzugter Name
- Bourgeonal
- IUPAC
- 3-(4-tert-butylphenyl)propanal
- Lokaler Name
- 3-(4-tert-Butylphenyl)propionaldehyd
- Englischer Name
- BOURGEONAL
- Summenformel
- C13H18O
- Molmasse
- 190.28
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
18127-01-0- PubChem CID
- 64832
- DTXSID
DTXSID6044808- ChEMBL
CHEMBL3183621- UNII
- H3XVS6E70V
- EC Number
- 242-016-2
- Nikkaji
- J260.882K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 170
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Siedepunkt
- 265.8 °C · 265.8°C (rough estimate)
- Dichte
- 0.959 · 0.959
- Dampfdruck
- 0.2 Pa · 0.2Pa at 20℃
- Brechungsindex
- 1.51 · 1.5100
- storage temp.
- Refrigerator, Under Inert Atmosphere
- Löslichkeit
- Chloroform, DMSO, Ethyl Acetate
- Aggregatzustand
- Colorless oil.
- Farbe
- Colourless
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. fresh watery floral cyclamen sweet
- Geruchsart
- floral
- Wasserlöslichkeit
- 132 mg/L · 132mg/L at 20℃
- Henry's Law Constant
- 1.1 · 1.1×100 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- Stabilität
- Air Sensitive
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
- InChIKey
- FZJUFJKVIYFBSY-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(CCC=O)cc1
- LogP
- 3.2 · 3.2
- CAS Datenbank
- 18127 · 18127-01-0
- EPA chemische Informationen
- 4 · Benzenepropanal, 4-(1,1-dimethylethyl)- (18127-01-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (3 of 1613) of reports.
Danger
H301 (19.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P260, P261, P264, P270, P272, P273, P280, P301+P316, P302+P352, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1613 reports by companies from 35 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
Gefahrenhinweise
Regulatory Information
Chemical: Benzenepropanal, 4-(1,1-dimethylethyl)-
Benzenepropanal, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanal, 4-(1,1-dimethylethyl)- 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: 08-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12753
Benzenepropanal, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 3 (19.2%)
Flammable liquids - Category 4
Reproductive toxicity - Category 1B
Sicherheitsdaten
- wgk
- WGK 2
- tsca
- TSCA listed
- risk_code
- 22-43-51/53-62
- Toxizität
- rabbit,LDLo,skin,5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 287, 1988.
- hazard_code
- Xi,N,Xn
- safety_code
- 36/37-61
- hazard_class
- IRRITANT
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2Repr. 2Skin Sens. 1
Chemie und Industrie
Verwendung und Herstellung
IFRA Fragrance Standards
p-tert-Butyldihydrocinnamaldehyde
Benzenepropanal, 4-(1,1-dimethylethyl)-; 3-(4-tert-Butylphenyl)propionaldehyde; Bourgeonal (commercial name); Liliphenal (commercial name)
IFRA_STD_014.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
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzenepropanal, 4-(1,1-dimethylethyl)-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0041 [Products applied to the lips]
0.025 [Products applied to the axillae]
0.025 [Products applied to the face/body using fingertips]
0.47 [Products related to fine fragrances]
0.12 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.029 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Anwendungen
VerwendenA potent agonist at hOR17-4 (a human testicular olfactory receptor) and acts as a strong chemoattractant in sperm behavioral assays. The bourgeonal-hOR17-4 signaling pathway potentially governs chemi cal communication between sperm and egg and may be used to manipulate or block fertilization.
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