Decan-3-on

3-Decanone

HCID 13576CAS 928-80-3

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Grundinformationen

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 Å²
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

Physikochemische Eigenschaften

Schmelzpunkt: 4 · −4-−3 °C(lit.)
Siedepunkt: 204 · 204-205 °C(lit.)
Dichte: 0.825 g/mL · 0.825 g/mL at 25 °C(lit.)
FEMA: 3966 · 3966 | 3-DECANONE
Brechungsindex: 20 · n20/D 1.4240(lit.)
Flammpunkt: 143 °F · 143 °F
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow to Light orange
Geruch (Odor): 100 % · at 100.00 %. waxy fruity citrus orange floral green
Geruchsart: waxy
Biologische Quelle: synthetic
JECFA Number: 1118 · 1118
BRN: 1748021 · 1748021
Major Application: flavors and fragrances
InChI: 1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
InChIKey: XJLDYKIEURAVBW-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)CC
LogP: 3.56 · 3.56
CAS Datenbank: 928 · 928-80-3(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3-Decanone (928-80-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

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 · 3 Einträge

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: III
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

UsesUsed as flavoring agent or adjuvant; [FDA]

Use Classification · 3 Einträge

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).