Grundinformationen
- Standard-SMILES
O=CCCc1ccccc1- InChIKey
YGCZTXZTJXYWCO-UHFFFAOYSA-N- Summenformel
- C9H10O
- Durchschnittliche Molmasse
- 134,17 g/mol
- Monoisotopische Masse
- 134,07316494
Namen und Bezeichner
- Bevorzugter Name
- Benzenepropanal
- IUPAC
- 3-phenylpropanal
- Lokaler Name
- 3-Phenylpropionaldehyd
- Englischer Name
- Phenylpropyl aldehyde
- Summenformel
- C9H10O
- Molmasse
- 134.18
Namen und Synonyme
3-Phenylpropanal104-53-0Benzenepropanal3-PhenylpropionaldehydeHydrocinnamic aldehyde3-Phenyl-1-propanalPhenylpropyl aldehyde3-PhenylpropylaldehydeHydrocinnamylaldehyde3-Phenylpropyl aldehydebeta-PhenylpropionaldehydePropionaidehyde, 3-phenyl-
Weitere Namen anzeigen
HYDROCINNAMALDEHYDEDihydrocinnamaldehydeFEMA 2887HYDROZIMTALDEHYDNSC 9271Hydrocinnamide
FEMA No. 2887DTXSID0047610LP1E86N30TNSC-9271DTXCID8027610CHEBI:39940RefChem:504976203-211-8
Datenbank-Bezeichner
- CAS
104-53-0、1335-10-0- PubChem CID
- 7707
- DTXSID
DTXSID0047610- ChEMBL
CHEMBL440161- ChEBI
CHEBI:39940- UNII
- LP1E86N30T
- EC Number
- 203-211-8、215-620-9
- Nikkaji
- J36.950K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 92
Experimentelle und physikochemische Eigenschaften
Density1.008-1.018
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
97.00 to 98.00 °C. @ 12.00 mm Hg
222 °C
Melting Point47 °C
Refractive Index1.518-1.528
Physical Description
Colorless or light yellow liquid; [Acros Organics MSDS]
Solid
Colourless to slightly yellow liquid, strong pungent floral odour of hyacinth
Kovats Retention Index
1123；1128；1132；1123；1132；1133；1122；1139；1146；1109；1132；1128
1162；1162；1146；1163；1180；1178；1178；1160；1160
1793；1745；1745；1783；1761；1809；1723；1783；1762.1
Collision Cross Section120.37 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- -42 °C · -42 °C
- Siedepunkt
- 97 · 97-98 °C/12 mmHg (lit.)
- Dichte
- 1.019 g/mL · 1.019 g/mL at 25 °C (lit.)
- Dampfdruck
- 15 hPa · 15 hPa (98 °C)
- FEMA
- 2887 · 2887 | 3-PHENYLPROPIONALDEHYDE
- Brechungsindex
- 20 · n20/D 1.523(lit.)
- Flammpunkt
- 203 °F · 203 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 0.74 mg/l · 0.74mg/l
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to light yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. fresh cortex green leaf foliage balsam storax
- Geruchsart
- green
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- Miscible with chloroform, dichloromethane, ethyl acetate, alcohol and ether. Immiscible with water.
- JECFA Number
- 645 · 645
- BRN
- 1071910 · 1071910
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
- InChIKey
- YGCZTXZTJXYWCO-UHFFFAOYSA-N
- SMILES
- [H]C(=O)CCc1ccccc1
- LogP
- 2.04 · 2.04
- CAS Datenbank
- 104 · 104-53-0(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · 3-Phenylpropanal(104-53-0)
- EPA chemische Informationen
- Benzenepropanal (104-53-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1717 reports by companies from 6 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: Benzenepropanal
Chemical: Propanal, phenyl-
Regulation (EC) No 1831/2003 (amended)
3-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
IMAP assessments - Propanal, phenyl-: Environment tier I assessment
IMAP assessments - Benzenepropanal: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)
Regulatorische Informationen
Regulatory Information
Chemical: Benzenepropanal
Chemical: Propanal, phenyl-
Regulation (EC) No 1831/2003 (amended)
3-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- F
- 10-23
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29122900
- RTECS-Nr.
- MW4890000
- risk_code
- 36/38-36/37/38
- Toxizität
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Speicherklasse
- 10 - Combustible liquids
- Selbstentzündungstemperatur
- 245 °C DIN 51794
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm；Extracellular
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Household ProductsInformation on 1 consumer products that contain Hydrocinnamaldehyde in the following categories is provided:；• Auto Products
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Benzenepropanal: ACTIVE
Propanal, phenyl-: INACTIVE
Anwendungen
OccurrenceReported found in the essential oil of Ceylon cinnamon and in strawberry. Also reported found in tomato, cinnamon, cassia leaf, Gruyere de Comte cheese, beer, cooked trassi, origanum (Spanish) and strawberry.
Verwenden3-Phenylpropanal (cas# 104-53-0) is a compound useful in organic synthesis.
Darstellung
synthetischeFrom phenyl propionitrile; also from cinnamic aldehyde diethylacetal.
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