3-Hexanone
Grundinformationen
- CAS
589-38-8- Standard-SMILES
CCCC(=O)CC- InChIKey
PFCHFHIRKBAQGU-UHFFFAOYSA-N- Summenformel
- C6H12O
- Durchschnittliche Molmasse
- 100,16 g/mol
- Monoisotopische Masse
- 100,088815
Überblick
3-hexanone is a dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as an insect attractant, a plant metabolite, a human xenobiotic metabolite, a bacterial xenobiotic metabolite and a human urinary metabolite. It derives from a hydride of a hexane.
Namen und Bezeichner
- Bevorzugter Name
- 3-Hexanone
- IUPAC
- hexan-3-one
- Englischer Name
- 3-Hexanone
- Summenformel
- C6H12O
- Molmasse
- 100.15888
Namen und Synonyme
3-HEXANONEHexan-3-one589-38-8Ethyl propyl ketone3-OxohexaneAethylpropylketonFEMA No. 3290DTXSID2021608P601A79G79DTXCID501608CHEBI:89891RefChem:502156
Weitere Namen anzeigen
209-645-4Ethyl n-propyl ketoneMFCD0000940263072-44-63-Hexanone, analytical standard3-Hexanone (natural)Aethylpropylketon [German]BRN 1738025
Datenbank-Bezeichner
- CAS
589-38-8、63072-44-6- PubChem CID
- 11509
- DTXSID
DTXSID2021608- ChEMBL
CHEMBL3184187- ChEBI
CHEBI:89891- UNII
- P601A79G79
- EC Number
- 209-645-4
- Nikkaji
- J43.348I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 57,2
Experimentelle und physikochemische Eigenschaften
Chemical ClassesFlammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Hexanone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.812-0.818
0.813 @ 21.8°C
Flavoring AgentsEU Flavoring substances
Solubility
14.7 mg/mL
slightly soluble in water; soluble in acetone; soluble in alcohol and ether in all proportions
(in ethanol)
Boiling Point
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (97.4%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1452 reports by companies from 10 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 3-Hexanone
3-Hexanone: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA strong irritant; [Hawley] An irritant; [MSDSonline]
Hazard Classes and Categories
Flam. Liq. 3 (97.4%)
Flammable agents - 3rd degree
Lower Explosive Limit (LEL)10000 [ppm]
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
2.6 [ppm]
29 [ppm]
170 [ppm]
Toxikologische Informationen
Chemie und Industrie
Verwendung und Herstellung
UsesUsed as a solvent; [Hawley]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Hexanone: ACTIVE
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