Grundinformationen
- Standard-SMILES
CCc1ccc(C=O)cc1- InChIKey
QNGNSVIICDLXHT-UHFFFAOYSA-N- Summenformel
- C9H10O
- Durchschnittliche Molmasse
- 134,17 g/mol
- Monoisotopische Masse
- 134,07316494
Namen und Bezeichner
- Bevorzugter Name
- 4-Ethylbenzaldehyde
- IUPAC
- 4-ethylbenzaldehyde
- Lokaler Name
- 4-Ethylbenzaldehyd
- Englischer Name
- 4-Ethylbenzaldehyde
- Summenformel
- C9H10O
- Molmasse
- 134.18
Namen und Synonyme
4-ETHYLBENZALDEHYDE4748-78-1p-EthylbenzaldehydeBenzaldehyde, 4-ethyl-4-ethyl benzaldehydeEthylbenzaldehyde, p-FEMA No. 3756289PPW3SG4Benzaldehyde, P-ethyl-DTXSID0047080BENZALDEHYDE,4-ETHYLEINECS 225-268-8
Weitere Namen anzeigen
FEMA 3756Ethyl-benzaldehydeethylbenzaldhydeAKOS BBS-000031474-ethyl-benzaldehydLABOTEST-BB LT00429577
DTXCID80270804-ETHYLBENZALDEHYDE [FHFI]RefChem:522845225-268-8InChI=1/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H4-EthYl-BenzaldehydeEbalEthyl benzaldehyde
Datenbank-Bezeichner
- CAS
4748-78-1、53951-50-1- PubChem CID
- 20861
- DTXSID
DTXSID0047080- ChEMBL
CHEMBL1887227- ChEBI
CHEBI:167400- UNII
- 289PPW3SG4
- EC Number
- 225-268-8
- Nikkaji
- J38.078D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 101
Experimentelle und physikochemische Eigenschaften
Density0.980-1.000
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
220.00 to 222.00 °C. @ 760.00 mm Hg
220 °C
Refractive Index1.538-1.542
Physical Descriptioncolourless to pale yellow liquid with a sweet, bitter-almond odour
Kovats Retention Index
1164；1180；1181；1163；1206；1175；1169；1194；1169；1206；1155；1171；1181；1171；1164；1164.2；197
1719；1721；1730；1714；1712；1730；1745；1714；1730；1714；1753；1728；1735；1752；1753；1711；1719；1731；1735；1747
1154；1174；1152；1147
Physikochemische Eigenschaften
- Siedepunkt
- 221 °C · 221 °C (lit.)
- Dichte
- 0.979 g/mL · 0.979 g/mL at 25 °C (lit.)
- Dampfdruck
- 16.67 Pa · 16.67Pa at 25℃
- Brechungsindex
- 20 · n20/D 1.539(lit.)
- FEMA
- 3756 · 3756 | 4-ETHYLBENZALDEHYDE
- Flammpunkt
- 198 °F · 198 °F
- storage temp.
- 4 °C, · 4°C, stored under nitroge
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to light yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. bitter almond sweet anise
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- Not miscible or difficult to mix in water. Soluble in alcohol.
- JECFA Number
- 865 · 865
- BRN
- 636027 · 636027
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3
- InChIKey
- QNGNSVIICDLXHT-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(CC)cc1
- LogP
- 2.75 at · 2.75 at 25℃
- CAS Datenbank
- 4748 · 4748-78-1(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzaldehyde, 4-ethyl-(4748-78-1)
- EPA chemische Informationen
- 4 · Benzaldehyde, 4-ethyl- (4748-78-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (15.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (13.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 281 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: Benzaldehyde, 4-ethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 23-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27052
Benzaldehyde, 4-ethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (85.1%)；Skin Irrit. 2 (15.3%)；Eye Irrit. 2A (15.3%)；STOT SE 3 (13.9%)
Regulatorische Informationen
Regulatory Information
Chemical: Benzaldehyde, 4-ethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 23-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27052
Benzaldehyde, 4-ethyl-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29122990
- risk_code
- 36/37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 26-27-28-36/37/39-37/39
- hazard_class
- IRRITANT
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
IFRA Fragrance Standards
p-Ethylbenzaldehyde
4-Ethylbenzaldehyde; Benzaldehyde, 4-ethyl
IFRA_STD_034.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
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzaldehyde, 4-ethyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.085 [Products applied to the lips]
0.025 [Products applied to the axillae]
0.51 [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)]
0.12 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Anwendungen
OccurrenceReported found in roasted turkey, grilled and roasted beef, roasted chicken, cider, black tea, roasted peanuts and cooked trassi
Verwenden4-Ethylbenzaldehyde has been used in the synthesis of 4,4′-diaminotriphenylmethanes under microwave irradiation, which is useful for parallel library syntheses.
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