2-Heptanon
MAK · Heptan-2-one · Methyl amyl ketone · Heptanone · 2-Heptanon · 2-Heptanal · Heptan-2-on · 2-Ketoheptane
Identifikatoren & physikalische Daten
| CAS No. | 110-43-0 |
|---|---|
| Summenformel | C7H14O |
| Durchschnittliche Molmasse | 114,19 g/mol |
| Monoisotopische Masse | 114,10446507 g/mol |
| SMILES | CCCCCC(C)=O |
| InChIKey | CATSNJVOTSVZJV-UHFFFAOYSA-N |
| PubChem CID | 8051 |
| ChEMBL | CHEMBL18893 |
| ChEBI | CHEBI:5672 |
| EC No. | 203-767-1 |
| DTXSID | DTXSID5021916 |
| Lokaler Name | 2-Heptanon |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 66,8 |
| Stoffklassen | Flammable agents - 2nd degree |
| Lipide | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| Solvents | Solvents -> Ketones (<C12) |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (2-Heptanone) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | log Kow = 1.982.08 |
| Geruch | Penetrating fruity odorCHARACTERISTIC BANANA, SLIGHTLY SPICY ODORBanana-like fruity odor |
| Geschmack | PEAR-LIKE FLAVOR |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.82 (USCG, 1999) - Less dense than waterwill float0.8324 at 0 °C/4 °C0.8197 at 15 °C/4 °C0.8068 at 30 °C/4 °CBulk density = 6.8 lb/galRelative density (water = 1): 0.80.814-0.8190.82 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Viscosity | 0.77 cP |
| Schmelzpunkt | -35 °C (lit.) |
| Siedepunkt | 149-150 °C (lit.) |
| Dampfdichte | 3.94 (vs air) |
| Dampfdruck | 2.14 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.408(lit.) |
| FEMA | 2544 | 2-HEPTANONE |
| Flammpunkt | 106 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | water: soluble4.21 g/L at 20°C4.3 g/L (20 ºC) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Geruch | at 10.00 % in dipropylene glycol. fruity spicy sweet herbal coconut woody |
| Geruchsart | cheesy |
| Biologische Quelle | synthetic |
| Geruchsschwelle | 0.0068ppm |
| Explosionsgrenze | 1.11-7.9%(V) |
| Spezifische Wärmekapazität | Cp(liquid): 2.04 J/(g·K), at 25℃ |
| JECFA Number | 283 |
| Merck | 14,4663 |
| BRN | 1699063 |
| Henry-Konstante | 3.59 at 37 °C (static headspace-GC, Bylaite et al., 2004) |
| Dielektrizitätskonstante | 12.9(22℃) |
| Stabilität | Stable. Flammable. Incompatible with strong oxidizing agents, strong reducing agents, strong bases. |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
| InChIKey | CATSNJVOTSVZJV-UHFFFAOYSA-N |
| SMILES | CCCCCC(C)=O |
| LogP (Verteilungskoeffizient) | 2.26 at 30℃ |
| CAS Datenbank | 110-43-0(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Heptanone(110-43-0) |
| EPA chemische Informationen | 2-Heptanone (110-43-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (2 of 3241) of reports.H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: 2-HeptanoneRegulation (EC) No 1831/2003 (amended)2-Heptanone is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Heptanone are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 06-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/102302-Heptanone: HSNO Approval: HSR001084 Approved with controlsThe 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.) |
| Weitere Sicherheitsinformationen | IMAP assessments - 2-Heptanone: Human health tier I assessment |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire.· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.Flammable. Above 48 °C explosive vapour/air mixtures may be formed. |
| Brandpotenzial | A flammable liquid when exposed to heat or flame ... |
| Gesundheitsgefahren | Inhalation can cause headache, fatigue, nausea, vomiting, dizziness, stupor, drowsiness, disturbed vision, and unconsciousness. Skin contact can cause moderate irritation, defatting, and dermatitis. Ingestion may cause irritation of lips and mouth, gastro-intestinal irritation, nausea, diarrhea, drowsiness, loss of consciousness, weak and rapid pulse, cold-pale complexion. (USCG, 1999) |
Anwendungen & Verwendung
Beschreibung
2-Heptanone has a characteristic banana, slightly spicy odor. It may be prepared by oxidation of methyl n-amyl carbinol; also from n-amyl propionic acid or from ethyl butyl acetat.
Occurrence
Reported found in clove essential oil, Ceylon cinnamon and rancid coconut oil; also identifed in Ruta Montana Also reported found in banana, lingonberry, loganberry, black currant, guava, grapes, papaya, peach, pear, raspberry, other berries, strawberry jam, asparagus, roasted onion, leek, baked potato, mushroom, clove bud, ginger, blue, cheddar and Swiss cheeses, milk, cream, butter, fsh, meats, hop oil, beer, brandy, rum, malt whiskey, grape wines, cocoa, coffee, tea, peanuts, pecans, walnut, oats, soybeans, coconut oil, olive, passion fruit, mango, fgs, rice, sweet corn, corn tortillas, malt, caviar, shrimp, oysters, crab, crayfsh and mate
Verwenden
2-Heptanone is used as an industrial solvent; a solvent for synthetic resin finishes; an inert reaction medium; a flavor ingredient in foods; a fragrance ingredient in creams, lotions, perfumes, soaps, and detergents.
Herstellung & Synthese
synthetische
By oxidation of methyl n-amyl carbinol; also from n-amyl propionic acid or from ethyl butyl acetate.