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5-Methylheptan-3-on
5-Methylheptan-3-one · Ethyl sec-amyl ketone · 5-Methyl-3-heptanone,96% · AMYL ETHYL KETONE · 5-Methylheptan-3-on · 5-methyl-3-heptanon · ethylsec-amylketone · ISOAMYL ETHYL KETONE
Identifikatoren & physikalische Daten
| CAS No. | 541-85-5 |
|---|---|
| Summenformel | C8H16O |
| Durchschnittliche Molmasse | 128,21 g/mol |
| Monoisotopische Masse | 128,12011513 g/mol |
| SMILES | CCC(=O)CC(C)CC |
| InChIKey | PSBKJPTZCVYXSD-UHFFFAOYSA-N |
| PubChem CID | 7822 |
| ChEBI | CHEBI:195858 |
| EC No. | 208-793-7 |
| DTXSID | DTXSID9047047 |
| Lokaler Name | 5-Methylheptan-3-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 86,6 |
| Stoffklassen | Flammable agents - 2nd degree |
| Lipide | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| Solvents | Solvents -> Ketones (<C12) |
| Duftstoffe | Fragrance Ingredient (5-Methyl-3-heptanone) -> IFRA transparency List |
| Dichte | 0.82 (NIOSH, 2024) - Less dense than waterwill floatRelative density (water = 1): 0.820.822 @ 20°C0.823 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble (NIOSH, 2024)Solubility in water, g/100ml at 20 °C: 0.33g/l1.92g/L at 19.9℃ |
| Flammpunkt | 138 °F (NIOSH, 2024)43 °C c.c., 57.2 °C o.c.111 °F |
| Siedepunkt | 315 °F at 760 mmHg (NIOSH, 2024)157-162 °C168 °C @760 [mm Hg]157-162 °C (lit.) |
| Schmelzpunkt | -70 °F (NIOSH, 2024)-56.7 °C-23 °C-56.65°C |
| Dampfdichte | Relative vapor density (air = 1): 4.4 |
| Geruchsschwelle | Odor Threshold Low: 5.9 [ppm] |
| Dampfdruck | 2.7 hPa (25 °C) |
| Brechungsindex | n20/D 1.414(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Colorless liquid |
| Farbe | Colorless liquid with a fruity odor |
| Geruch | at 100.00 %. herbal sweet oily |
| Geruchsart | herbal |
| Explosionsgrenze | 0.9-48%(V) |
| Merck | 14,6084 |
| BRN | 506345 |
| Henry-Konstante | 1.30 x 10-4 atmm3/mol at 20 °C (approximate - calculated from water solubility and vapor pressure) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3 |
| InChIKey | PSBKJPTZCVYXSD-UHFFFAOYSA-N |
| SMILES | CCC(C)CC(=O)CC |
| LogP (Verteilungskoeffizient) | 2.147 at 25℃ |
| CAS Datenbank | 541-85-5(CAS DataBase Reference) |
| EPA chemische Informationen | 5-Methyl-3-heptanone (541-85-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: 3-Heptanone, 5-methyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)3-Heptanone, 5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Heptanone, 5-methyl- 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: 29-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12277Ethyl isoamyl ketone: Does not have an individual approval but may be used under an appropriate group standardThe 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.) |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.Flammable. Above 43 °C explosive vapour/air mixtures may be formed. |
| Gesundheitsgefahren | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas. |
| Gefahrenübersicht | Narcosis induced in animal inhalation studies. Animals fed 820 mg/kg/day develop evidence of peripheral neuropathy. [ACGIH] A skin, eye, and respiratory tract irritantInhalation of high concentrations can cause CNS depression[ICSC] |
| DOT-Nummer und Handbuch | 2271 128 |
| Reaktive Gruppe | Ketones |
| EG-Einstufung | Symbol: XiR: 10-36/37S: (2)-23 |
| UN-Einstufung | UN Hazard Class: 3UN Pack Group: III |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | Ketones, such as ETHYL SEC-AMYL KETONE, are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4. |
| Chemical Dangers | Reacts with oxidants, strong reducing agents and strong bases. This generates fire hazard. |
| Brandbekämpfung | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:Use water spray, powder, foam, carbon dioxide. In case of fire: keep cylinder cool by spraying with water. |
| Erste-Hilfe-Maßnahmen | Fresh air, rest. Refer for medical attention.Remove contaminated clothes. Rinse skin with plenty of water or shower.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention . |
| Freisetungsmaßnahmen | · CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. |
| Erste Hilfe | Excerpt from NIOSH Pocket Guide for 5-Methyl-3-heptanone:General First Aid:(General first aid procedures) |
| Sichere Lagerung | Fireproof. Separated from strong oxidants, strong bases and strong reducing agents. Well closed. |
| Expositionsschutz und Persönliche Schutzausrüstung | · Wear positive pressure self-contained breathing apparatus (SCBA).760.0 [ppm]10.0 [ppm] |
| Freisetung ohne Brand | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Verschüttetes entsorgen | Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. Remove all ignition sources. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer. |
| Isolation and Evacuation | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:Immediate precautionary measure |
| Eye Prevention | Wear safety spectacles. |
| Fire Prevention | NO open flames, NO sparks and NO smoking. Above 43 °C use a closed system, ventilation and explosion-proof electrical equipment. |
| Inhalation Risk | A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C. |
| Zielorgane | Eyes, skin, respiratory system, central nervous system |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Expositionspfade | The substance can be absorbed into the body by inhalation.inhalation, ingestion, skin and/or eye contact |
| Signs and Symptoms | Cough. Dizziness. Headache. Nausea. Sore throat.Dry skin. Redness.Redness. Pain.Vomiting. Further see Inhalation.irritation eyes, skin, mucous membranenarcosis, comadermatitis |
| Toxicity Data | LCLo (rat) =3,484 ppm/8H |
| Berufliche Expositionsstufe (OEB) | A |
| Arbeitsplatzgrenzwert (OEL) | TWA: 25 ppm (130 mg/m3) |
| Wassergefährdungsklasse (WGK) | 1 |
| Sofort lebensgefährliche Konzentration | 100 ppm |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2271 |
| Zollcode | 2914 19 90 |
| RTECS-Nr. | MJ7350000 |
| R-Sätze (R) | 10-36/37 |
| Toxizität | LD50 orally in Rabbit: 3500 mg/kg LD50 dermal Rabbit > 16000 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 23 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 3STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
5-Methyl-3-heptanone can be converted into the corresponding gem-dihydroperoxide using aqueous hydrogen peroxide and chlorosulfonic acid as a catalyst at room temperature.It can be reduced to its corresponding alcohol using sodium borohydride in urea/choline chloride eutectic salt.It can undergo condensation with tert-butyl-sulfinamide to form the corresponding chiral tert-butyl-sulfinyl-ketimine, which can further react with ylides derived from trimethylsulfonium iodide and S-allyl tetrahydrothiophenium bromide to form highly substituted chiral aziridines.