Grundinformationen
- Standard-SMILES
O=CCc1ccccc1- InChIKey
DTUQWGWMVIHBKE-UHFFFAOYSA-N- Summenformel
- C8H8O
- Durchschnittliche Molmasse
- 120,15 g/mol
- Monoisotopische Masse
- 120,05751487
Namen und Bezeichner
- Bevorzugter Name
- Phenylacetaldehyde
- IUPAC
- 2-phenylacetaldehyde
- Lokaler Name
- Phenylacetaldehyd
- Englischer Name
- Phenylacetaldehyde
- Summenformel
- C8H8O
- Molmasse
- 120.15
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
122-78-1- PubChem CID
- 998
- DTXSID
DTXSID3021483- ChEMBL
CHEMBL1233464- ChEBI
CHEBI:16424- UNII
- U8J5PLW9MR
- EC Number
- 204-574-5
- Nikkaji
- J2.494E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 82
Physikochemische Eigenschaften
- Schmelzpunkt
- 10 °C · −10 °C(lit.)
- Siedepunkt
- 195 °C · 195 °C
- Dichte
- 1.079 g/mL · 1.079 g/mL at 20 °C
- Dampfdruck
- 2.09 hPa · 2.09hPa at 20℃
- FEMA
- 2874 · 2874 | PHENYLACETALDEHYDE
- Brechungsindex
- 20 · n20/D 1.535(lit.)
- Flammpunkt
- 188 °F · 188 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 2.21 g/l · 2.21g/l slightly soluble
- Aggregatzustand
- Liquid
- Wichte
- 1.075 · 1.075 (20/4℃)
- Farbe
- Clear colorless to pale yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. green sweet floral hyacinth clover honey cocoa
- Geruchsart
- green
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 2.21 g/L · 2.210 g/L (25 ºC)
- Merck
- 14 · 14,7265
- JECFA Number
- 1002 · 1002
- BRN
- 385791 · 385791
- Henry's Law Constant
- 1.6 · 1.6×100 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- Dielectric constant
- 4.8 · 4.8(20℃)
- Stabilität
- Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMINGFLAVOURINGFRAGRANCE
- InChI
- 1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
- InChIKey
- DTUQWGWMVIHBKE-UHFFFAOYSA-N
- SMILES
- O=CCc1ccccc1
- LogP
- 1.44 at · 1.44 at 25℃
- CAS Datenbank
- 122 · 122-78-1(CAS DataBase Reference)
- NIST chemische Informationen
- Benzeneacetaldehyde(122-78-1)
- EPA chemische Informationen
- Phenylacetaldehyde (122-78-1)
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1170 3/PG 2
- hs_code
- 29122990
- RTECS-Nr.
- CY1420000
- risk_code
- 22-36/37/38-43-11
- Toxizität
- LD50 orl-rat: 1550 mg/kg FCTXAV 17,377,79
- hazard_code
- Xn,F
- safety_code
- 26-36-37-24-16-7
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Corr. 1BSkin Sens. 1A
Chemie und Industrie
Anwendungen
BeschreibungPhenylacetaldehyde is an organic compound which can be naturally found in buckwheat, flowers, and communication pheromones from various insect orders. It is commonly used for the preparation of fragrance as well as flavors, and applied in flavored cigarettes and beverages because of its honey-like sweet character. It is also applied in the synthesis of polymers, such as polyesters, as a rate controlling additive in polymerization reactions and used in the preparation of more complex chemicals like resmethrin, where it acts as a building block.
OccurrenceIdentified among the constituents of several essential oils: neroli, Citrus sinensis leaves, other citrus species (flowers and leaves), narcissus, magnolia, lily, rose and tea. It is reported found in over 170 natural products including apricot, sour cherry, cooked apple, peach, fresh blackberry, crispbread, other types of bread, green tea, unprocessed rice, lemon balm, red sage, black currant, bilberry, cranberry, other berries, grapes, raisins, melon, papaya, guava fruit, pineapple, asparagus, celery leaves, carrot, parsley, peas, bell pepper, sweet pepper, peach, cabbage, peppermint oil, Scotch spearmint oil, mustard, vinegar, onion, cooked potato, tomato, cinnamon bark, cassia leaf, ginger, many cheeses, milk, yogurt, boiled egg, cooked and cured meats, beer, cognac, grape wines, cocoa, coffee, tea, roasted filbert, roasted peanut, soybean, pecans, cauliflower, broccoli, honey, avocado, passion fruit, beans, mushrooms, trassi, mango, tamarind, rice, licorice, buckwheat, lovage root, pumpkin, sweet potato, cassava, corn oil, malt, wort, dried bonito, loquat, pawpaw, maté, sweet grass oil, orange peel oil, grapefruit juice, endive, clam and Chinese quince.
VerwendenPhenylacetaldehyde is used for the preparation of fragrances and polymers like polyesters, which find application as a rate controlling additive in polymerization reactions. It is an active component of fragrances and floral scent due to its honey-like sweet character and finds application in flavored cigarettes and beverages. It is an insect attractant and utilized in blacklight trap for pests. It is also used as a building block in the synthesis of more complex chemicals, such as resmethrin. Furthermore, it is used in association with acetic anhydride and allyltrimethylsilane in three-component coupling process catalyzed by LiBF4 providing homoallylic acetates.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: Phenylacetaldehyde is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.
Zugehörige Reaktionen
Verknüpfte Notizen
Wird geladen…