Grundinformationen
- Standard-SMILES
CCCCCCC(=O)CC- InChIKey
IYTXKIXETAELAV-UHFFFAOYSA-N- Summenformel
- C9H18O
- Durchschnittliche Molmasse
- 142,24 g/mol
- Monoisotopische Masse
- 142,1357652
Überblick
Nonan-3-one is a ketone.
Namen und Bezeichner
- Bevorzugter Name
- 3-Nonanone
- IUPAC
- nonan-3-one
- Lokaler Name
- Nonan-3-on
- Englischer Name
- 3-Nonanone
- Summenformel
- C9H18O
- Molmasse
- 142.24
Namen und Synonyme
3-NONANONEnonan-3-oneEthyl hexyl ketone3-Nonanone (natural)FEMA No. 3440UNII-00C380UHNL00C380UHNLFEMA 3440EINECS 213-125-23-NONANONE [FHFI]AI3-36117DTXSID1061289
Weitere Namen anzeigen
3-NONONE3-NonanonNonanon-3Nonan-3-on3-nonylone3-Nonanone>3-Nonanone,99%
3Nonanone (natural)RefChem:95071DTXCID9048801IYTXKIXETAELAV-UHFFFAOYSA-N925-78-0Ethyl n-hexyl ketonen-Hexyl ethyl ketoneMFCD00009541
Datenbank-Bezeichner
- CAS
925-78-0- PubChem CID
- 61235
- DTXSID
DTXSID1061289- ChEBI
CHEBI:179605- UNII
- 00C380UHNL
- EC Number
- 213-125-2
- Nikkaji
- J121.213C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 86,7
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
Density0.822-0.828 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
insoluble in water; soluble in alcohol and oils
(in ethanol)
Boiling Point
187.00 to 188.00 °C. @ 760.00 mm Hg
190 °C
Melting Point-8 °C
Refractive Index1.417-1.423
Physical Description
Light yellow liquid; [Aldrich MSDS]
Liquid
Physikochemische Eigenschaften
- Schmelzpunkt
- -8 °C · -8 °C
- Siedepunkt
- 187 · 187-188 °C (lit.)
- Dichte
- 0.821 g/mL · 0.821 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.42(lit.)
- FEMA
- 3440 · 3440 | 3-NONANONE
- Flammpunkt
- 154 °F · 154 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Practically insoluble in water, soluble in alcohol and Propylene glycol, miscible with oils.
- Aggregatzustand
- liquid
- Farbe
- Colorless to Light yellow
- Wichte
- 0.84 · 0.84
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. fresh sweet jasmin spicy leaf herbal fruity
- Geruchsart
- floral
- JECFA Number
- 294 · 294
- BRN
- 1700447 · 1700447
- Henry's Law Constant
- 5.1 · 5.1×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
- InChIKey
- IYTXKIXETAELAV-UHFFFAOYSA-N
- SMILES
- CCCCCCC(=O)CC
- LogP
- 3.03 · 3.03
- CAS Datenbank
- 925 · 925-78-0(CAS DataBase Reference)
- EPA chemische Informationen
- 3 · 3-Nonanone (925-78-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1547 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 3-Nonanone
Regulation (EC) No 1831/2003 (amended)
3-Nonanone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 3-Nonanone: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Aldrich MSDS]
Hazard Classes and CategoriesEye Irrit. 2A (100%)
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1993 / PGIII
- hs_code
- 2914.19.0000
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Speicherklasse
- 10 - Combustible liquids
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-Nonanone: ACTIVE
Anwendungen
Beschreibung3-Nonanone has a pungent, leafy, herbaceous, and fruity odor. May be synthesized by prolonged boiling of 0-propionic acid triethyl ester with excess hexylmagnesium bromide in ether under a nitrogen atmosphere.
OccurrenceReported found in banana, passion fruit, cooked beef, lemon peel oil, thyme, butter, tea, chervil and crayfish
Verwenden3-Nonanone has been used as internal standard in determination of significant volatile components of pacharan (alcoholic beverage).
Darstellung
synthetischeBy prolonged boiling of o-propionic acid triethyl ester with excess hexylmagnesium bromide in ether under a nitrogen atmosphere
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