Grundinformationen
- Standard-SMILES
CCCCCC(=O)CC- InChIKey
RHLVCLIPMVJYKS-UHFFFAOYSA-N- Summenformel
- C8H16O
- Durchschnittliche Molmasse
- 128,21 g/mol
- Monoisotopische Masse
- 128,12011513
Namen und Bezeichner
- Bevorzugter Name
- 3-Octanone
- IUPAC
- octan-3-one
- Lokaler Name
- Octan-3-on
- Englischer Name
- 3-Octanone
- Summenformel
- C8H16O
- Molmasse
- 128.21
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
106-68-3- PubChem CID
- 246728
- DTXSID
DTXSID3041954- ChEMBL
CHEMBL2269087- ChEBI
CHEBI:80946- UNII
- 79173B4107
- EC Number
- 203-423-0
- Nikkaji
- J3.245J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 76
Physikochemische Eigenschaften
- Schmelzpunkt
- -23 °C · -23 °C
- Siedepunkt
- 167 · 167-168 °C (lit.)
- Dichte
- 0.822 g/mL · 0.822 g/mL at 25 °C (lit.)
- Dampfdruck
- 2.67 hPa · 2.67hPa at 20℃
- FEMA
- 2803 · 2803 | 3-OCTANONE
- Brechungsindex
- 20 · n20/D 1.415(lit.)
- Flammpunkt
- 115 °F · 115 °F
- storage temp.
- Flammables area
- Löslichkeit
- 2.6 g/l · 2.60g/l
- Aggregatzustand
- liquid
- Farbe
- Colorless to Light yellow
- Geruch (Odor)
- fruity odor
- Geruchsart
- herbal
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 0.7 g/L · 0.7 g/L
- Merck
- 14 · 14,6753
- JECFA Number
- 290 · 290
- BRN
- 1700021 · 1700021
- Henry's Law Constant
- 4.3 · 4.3×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
- InChIKey
- RHLVCLIPMVJYKS-UHFFFAOYSA-N
- SMILES
- CCCCCC(=O)CC
- LogP
- 2.9 at · 2.9 at 32℃ and pH7
- CAS Datenbank
- 106 · 106-68-3(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · 3-Octanone(106-68-3)
- EPA chemische Informationen
- Ethyl amyl ketone (106-68-3)
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2271
- hs_code
- 29141900
- RTECS-Nr.
- RH1485000
- risk_code
- 10-36/37/38-36
- Toxizität
- skn-rbt 500 mg/24H MOD FCTXAV 12,715,74
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-39-16
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Giftige Stoffe Daten
- 106-68-3(Hazardous Substances Data)
- Hazard Classifications
- Flam. Liq. 3Skin Irrit. 2
Chemie und Industrie
Anwendungen
Beschreibung3-Octanone has a strong, penetrating, fruity odor reminiscent of lavender. It can be prepared by passing a mixture of vapors of caproic acid and acetic acid over ThO2 at 400°C, or by oxidation of d-ethyl n-amyl carbinol with chromates; another synthetic route is reported.
OccurrenceReported identified in the low-boiling fraction of the essential oil of lavender; also reported found in the essential oils of Lavandula vera (10%) and French lavender. Reported found in banana, bilberry, currants, guava, melon, blueberry, blackberry, strawberry jam, peas, fried potato, ginger, Mentha oils, thyme, cheeses, butter, fish, cooked meats, cognac, coffee, tea, roasted peanuts, pecan, soybean, olive, plum, beans, mushroom, wild marjoram, trassi, rice bran, litchi, calamus, buckwheat, rosemary, lemon balm, clary sage, rosemary, truffle, nectarine, anise hyssop and maté.
Verwenden3-Octanone can be produced by oxidation of 3-octanol or by heating propionic acid and caproic acid over thorium oxide. 3-Octanone is used as an ingredient in soaps, perfumes, lotions, and creams. It is also used as a flavoring agent in foods. U.S. production and importation of 3-octanone was estimated to be relatively low (,25,000 lb at a single site) in 2005 as data for 3-octanone were not included in the 2006 U.S. EPA Inventory Update Reporting database.
Darstellung
synthetischeBy heating propionic and caproic acids over thorium oxide or by oxidation of ethyl amyl carbinol (3-octanol) (Arctander, 1969).
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