Decan-3-on
3-Decanone
Grundinformationen
- CAS
928-80-3- Standard-SMILES
CCCCCCCC(=O)CC- InChIKey
XJLDYKIEURAVBW-UHFFFAOYSA-N- Summenformel
- C10H20O
- Durchschnittliche Molmasse
- 156,26 g/mol
- Monoisotopische Masse
- 156,15141526
Überblick
3-decanone is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a metabolite and a food additive. It derives from a hydride of a decane.
Namen und Bezeichner
- Bevorzugter Name
- 3-Decanone
- IUPAC
- decan-3-one
- Lokaler Name
- Decan-3-on
- Englischer Name
- 3-Decanone
- Summenformel
- C10H20O
- Molmasse
- 156.27
Namen und Synonyme
3-DECANONEdecan-3-oneEthyl heptyl ketoneUNII-CBT4991PRJCBT4991PRJEINECS 213-183-93-DECANONE [FHFI]DTXSID2061303FEMA NO. 3966CHEBI:87309RefChem:93622DTXCID2048820
Weitere Namen anzeigen
FEMA 39663-Decanone>3-Decanone,99%3-DECANONE 97+%
XJLDYKIEURAVBW-UHFFFAOYSA-N928-80-3Ethyl n-heptyl ketoneMFCD000095543-Decanone, 98%3-Decanone, >=97%SCHEMBL105548SCHEMBL4740311
Datenbank-Bezeichner
- CAS
928-80-3- PubChem CID
- 13576
- DTXSID
DTXSID2061303- ChEMBL
CHEMBL4642900- ChEBI
CHEBI:87309- UNII
- CBT4991PRJ
- EC Number
- 213-183-9
- Nikkaji
- J80.015E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,6
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 97
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.820-0.830
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in fats
Miscible at room temperature (in ethanol)
Boiling Point204-205 °C
Melting Point2.5 °C
Refractive Index1.421-1.427
Physical Description
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 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 3-Decanone
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Decanone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- hs_code
- 2914790090
- hazard_code
- Xi
- hazard_note
- Irritant
- hazard_class
- 3.2
- packing_group
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Decanone: ACTIVE
Anwendungen
OccurrenceReportedly present in bananas, mushrooms, lemon peel oil, mentha oil, butter (heated) and shrimp (cooked).
Darstellung
synthetischePrepared by a patented process by the oxidation of alkanes with oxygen using a catalyst under mild conditions. Also prepared by palladium(II)-catalyzed Wacker oxidation of 1-decene in the presence of acid (HClO4).
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: A ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group.
Zugehörige Reaktionen
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