Grundinformationen
- Standard-SMILES
CCC(=O)CC(C)CC- InChIKey
PSBKJPTZCVYXSD-UHFFFAOYSA-N- Summenformel
- C8H16O
- Durchschnittliche Molmasse
- 128,21 g/mol
- Monoisotopische Masse
- 128,12011513
Überblick
Ethyl sec-amyl ketone appears as a clear colorless liquid with a pungent odor. Insoluble in water and partially soluble in alcohol. Vapors are denser than air and may have a narcotic effect in high concentrations. Used in making perfumes and as a solvent for nitrocellulose and vinyl resins.
Namen und Bezeichner
- Bevorzugter Name
- 5-Methyl-3-heptanone
- IUPAC
- 5-methylheptan-3-one
- Lokaler Name
- 5-Methylheptan-3-on
- Englischer Name
- 5-Methyl-3-heptanone
- Summenformel
- C8H16O
- Molmasse
- 128.21
Namen und Synonyme
5-Methylheptan-3-one5-METHYL-3-HEPTANONE541-85-53-Heptanone, 5-methyl-3-Methyl-5-heptanoneEthyl 2-methylbutyl ketoneEthyl sec-amyl ketone2-Methylbutyl ethyl ketoneDTXSID90470479RQ13D247KNSC-100734DTXCID7027047
Weitere Namen anzeigen
5-Methyl-3-heptanone,96%AMYL ETHYL KETONE5-Methylheptan-3-on5-methyl-3-heptanonethylsec-amylketoneISOAMYL ETHYL KETONEETHYL ISOAMYL KETONE
RefChem:1073113208-793-7Ethyl amyl ketonen-Amyl ethyl ketonen-Octanone-3MFCD00009340EINECS 208-793-7NSC 100734
Datenbank-Bezeichner
- CAS
541-85-5- PubChem CID
- 7822
- DTXSID
DTXSID9047047- ChEBI
CHEBI:195858- UNII
- 9RQ13D247K
- EC Number
- 208-793-7
- Nikkaji
- J2.642E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 86,6
Experimentelle und physikochemische Eigenschaften
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
FragrancesFragrance Ingredient (5-Methyl-3-heptanone) -> IFRA transparency List
Density
0.82 (NIOSH, 2024) - Less dense than water; will float
Relative density (water = 1): 0.82
0.822 @ 20°C
0.82
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble (NIOSH, 2024)
Solubility in water, g/100ml at 20 °C: 0.3
Insoluble
Flash Point
138 °F (NIOSH, 2024)
43 °C c.c., 57.2 °C o.c.
138 °F
Boiling Point
315 °F at 760 mmHg (NIOSH, 2024)
157-162 °C
168 °C @760 [mm Hg]
315 °F
Melting Point
-70 °F (NIOSH, 2024)
-56.7 °C
-23 °C
-70 °F
Vapor DensityRelative vapor density (air = 1): 4.4
Odor ThresholdOdor Threshold Low: 5.9 [ppm]
Physikochemische Eigenschaften
- Schmelzpunkt
- -56.65 °C · -56.65°C
- Siedepunkt
- 157 · 157-162 °C (lit.)
- Dichte
- 0.823 g/mL · 0.823 g/mL at 25 °C (lit.)
- Dampfdruck
- 2.7 hPa · 2.7 hPa (25 °C)
- Brechungsindex
- 20 · n20/D 1.414(lit.)
- Flammpunkt
- 111 °F · 111 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 3 g/l · 3g/l
- Aggregatzustand
- Colorless liquid
- Farbe
- Colorless liquid with a fruity odor
- Geruch (Odor)
- 100 % · at 100.00 %. herbal sweet oily
- Geruchsart
- herbal
- Explosionsgrenze
- 0.9 · 0.9-48%(V)
- Wasserlöslichkeit
- 1.92 g/L · 1.92g/L at 19.9℃
- Merck
- 14 · 14,6084
- BRN
- 506345 · 506345
- Henry's Law Constant
- 1.3 x · 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
- 2.147 at · 2.147 at 25℃
- CAS Datenbank
- 541 · 541-85-5(CAS DataBase Reference)
- EPA chemische Informationen
- 5 · 5-Methyl-3-heptanone (541-85-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226: 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)
Warning
H226 (100%): 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)
Gefahrenhinweise
Regulatory Information
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/12277
Ethyl isoamyl ketone: 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.)
DOT LabelFlammable Liquid
Fire Hazards
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.
Health Hazards
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.
Hazards SummaryNarcosis induced in animal inhalation studies. Animals fed 820 mg/kg/day develop evidence of peripheral neuropathy. [ACGIH] A skin, eye, and respiratory tract irritant; Inhalation of high concentrations can cause CNS depression; [ICSC]
DOT ID and Guide
2271 128
2271 128
Reactive GroupKetones
EC ClassificationSymbol: Xi; R: 10-36/37; S: (2)-23
UN ClassificationUN Hazard Class: 3; UN Pack Group: III
Reactivity AlertsHighly 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 DangersReacts with oxidants, strong reducing agents and strong bases. This generates fire hazard.
Sicherheit und Schutzausrüstung
Fire Fighting
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.
First Aid Measures
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 .
Accidental Release Measures
· 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.
First Aid
Excerpt from NIOSH Pocket Guide for 5-Methyl-3-heptanone:
General First Aid:
(General first aid procedures)
Safe StorageFireproof. Separated from strong oxidants, strong bases and strong reducing agents. Well closed.
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).
760.0 [ppm]
10.0 [ppm]
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Spillage Disposal
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 PreventionWear safety spectacles.
Fire PreventionNO open flames, NO sparks and NO smoking. Above 43 °C use a closed system, ventilation and explosion-proof electrical equipment.
Inhalation RiskA harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
Toxikologische Informationen
Target OrgansEyes, skin, respiratory system, central nervous system
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure Routes
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 membrane; headache; narcosis, coma; dermatitis
Toxicity DataLCLo (rat) =3,484 ppm/8H
Sicherheitsdaten
- OEB
- A
- OEL
- TWA: 25 ppm (130 mg/m3)
- wgk
- 1
- IDLA
- 100 ppm
- tsca
- TSCA listed
- ridadr
- UN 2271
- hs_code
- 2914 19 90
- RTECS-Nr.
- MJ7350000
- risk_code
- 10-36/37
- Toxizität
- LD50 orally in Rabbit: 3500 mg/kg LD50 dermal Rabbit > 16000 mg/kg
- hazard_code
- Xi
- safety_code
- 23
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Uses
Used as a solvent for resins; [ACGIH]
Plastic Composites Manufacturing [Category: Industry]
U.S. Production2023: 1,019 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 1 consumer products that contain 5-methylheptan-3-one in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
3-Heptanone, 5-methyl-: ACTIVE
Anwendungen
Verwenden5-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.
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