Grundinformationen
- CAS
16251-77-7- Standard-SMILES
CC(CC=O)c1ccccc1- InChIKey
MYHGOWDLVRDUFA-UHFFFAOYSA-N- Summenformel
- C10H12O
- Durchschnittliche Molmasse
- 148,2 g/mol
- Monoisotopische Masse
- 148,088815
Überblick
structure in first source
Namen und Bezeichner
- Bevorzugter Name
- 3-Phenylbutanal
- IUPAC
- 3-phenylbutanal
- Lokaler Name
- 3-Phenylbutyraldehyd
- Englischer Name
- 3-Phenylbutyraldehyde
- Summenformel
- C10H12O
- Molmasse
- 148.2
Namen und Synonyme
3-Phenylbutyraldehyde3-Phenylbutanal16251-77-7Benzenepropanal, beta-methyl-DTXSID40470981B5MVX2XGAJ82.489EDTXCID2027098RefChem:504931240-362-9Benzenepropanal, .beta.-methyl-3-phenylbutylaldehyde
Weitere Namen anzeigen
Trifernal3-PHENYL BUTANALhyacinth butanalTRIFERNAL, FIRMENICH3-Phenylbutyraldehyd3-PhenylbutylraldehydePHENYLBUTYRALDEHYDE(3-)Benzenepropanal,βmethyl-
(+/-)-3-phenylbutyraldehydeTox21_302323MFCD00010698HYDROCINNAMALDEHYDE, .BETA.-METHYL-Q272521863-phenyl-butyraldehydeUNII-1B5MVX2XGA3-Methyl-3-phenylpropanal
Datenbank-Bezeichner
- CAS
16251-77-7- PubChem CID
- 85979
- DTXSID
DTXSID4047098- ChEMBL
CHEMBL3187537- UNII
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 114
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (3-Phenylbutanal) -> IFRA transparency List
Physical DescriptionLiquid; CBI
Physikochemische Eigenschaften
- Schmelzpunkt
- 205 · 205-207 °C(Solvent: Acetonitrile)
- Siedepunkt
- 93 · 93-94 °C16 mm Hg(lit.)
- Dichte
- 0.997 g/mL · 0.997 g/mL at 25 °C(lit.)
- Dampfdruck
- 31 Pa · 31Pa at 25℃
- Brechungsindex
- 20 · n20/D 1.5179(lit.)
- Flammpunkt
- 206 °F · 206 °F
- Aggregatzustand
- liquid
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. powerful foliage green herbal hyacinth
- Geruchsart
- green
- Wasserlöslichkeit
- 2 g/L · 2g/L at 20℃
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 90.6% (1374 of 1517) of all reports.
Not Classified
Aggregated GHS information provided per 1517 reports by companies from 5 notifications to the ECHA C&L Inventory.
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Gefahrenhinweise
Regulatory Information
Chemical: Benzenepropanal, .beta.-methyl-
Benzenepropanal, .beta.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanal, .beta.-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: 04-08-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/11838
Benzenepropanal, .beta.-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Phenyl propanaldehydes
Hazard Classes and Categories
Not Classified
Skin Sens. 1 (100%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: <75,000 lb
Consumer UsesFragrance
IFRA Fragrance Standards
3-Phenylbutanal
Benzenepropanal, β-methyl-; 3-Phenylbutyraldehyde; 3-Phenyl-3-methylpropanal; Trifernal (commercial name)
IFRA_STD_074.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
Household ProductsInformation on 8 consumer products that contain 3-Phenylbutyraldehyde in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzenepropanal, .beta.-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.17 [Products applied to the lips]
0.069 [Products applied to the axillae]
0.023 [Products applied to the face/body using fingertips]
0.44 [Products related to fine fragrances]
0.24 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.023 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Anwendungen
Verwenden3-Phenylbutyraldehyde was used as a reactant to study the kinetics of the reaction of hydrogen peroxide and certain aromatic aldehydes with cytochrome P450BM3-F87G.
Vor- und nachgelagerte Produkte
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