6-Methylheptan-3-on

Ethyl iso-amyl ketone

HCID 12210CAS 624-42-0

Grundinformationen

Standard-SMILES
CCC(=O)CCC(C)C
InChIKey
CCCIYAQYQZQDIZ-UHFFFAOYSA-N
Summenformel
C8H16O
Durchschnittliche Molmasse
128,21 g/mol
Monoisotopische Masse
128,12011513

Überblick

6-Methylheptan-3-one is a ketone.

Namen und Bezeichner

Bevorzugter Name
Ethyl iso-amyl ketone
IUPAC
6-methylheptan-3-one
Lokaler Name
6-Methylheptan-3-on
Englischer Name
2-Methyl-5-heptanone
Summenformel
C8H16O
Molmasse
128.21

Namen und Synonyme

6-Methylheptan-3-one2-Methyl-5-heptanone624-42-06-Methyl-3-heptanoneEthyl isoamyl ketone3-Heptanone, 6-methyl-ETHYL ISO-AMYL KETONE6-methylheptane-3-oneAOG1YZD9QOHSDB 2841EINECS 210-844-3DTXSID20211454
Weitere Namen anzeigen
6-methyl-3-heptanonEthylisopentyl ketone6-methyl heptan 3-one
6-METHYL-3-HEPTANONE [HSDB]6methylheptan3one6Methyl3heptanone6methylheptane3one3Heptanone, 6methylRefChem:596228DTXCID20133945210-844-3

Datenbank-Bezeichner

CAS
624-42-0
PubChem CID
12210
DTXSID
DTXSID20211454
ChEBI
CHEBI:195864
UNII
AOG1YZD9QO
EC Number
210-844-3
Nikkaji
J100.626F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2
Polarare Oberfläche (TPSA)
17,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
4
Schwere Atome
9

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesOptical coefficient
Density0.8304 g/cu cm at 20 °C
Flavoring AgentsEU Flavoring substances
SolubilitySoluble in ethanol, ether, benzene, carbon tetrachloride, organic solvents

Physikochemische Eigenschaften

Schmelzpunkt
-32.24 °C · -32.24°C (estimate)
Siedepunkt
162.67 °C · 162.67°C (estimate)
Dichte
0.8203 · 0.8203 (estimate)
Brechungsindex
1.4165 · 1.4165 (estimate)
Aggregatzustand
oily liquid
Farbe
Colorless

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 3-Heptanone, 6-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

3-Heptanone, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySee Ethyl amyl ketone.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheit und Schutzausrüstung

Disposal Methods · 1 Eintrag

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Toxikologische Informationen

Environmental Fate · 3 Einträge

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a structure estimation method(2), indicates that 6-methyl-3-heptanone is expected to have very high mobility in soil(SRC). Volatilization of 6-methyl-3-heptanone from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.7X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 6-Methyl-3-heptanone is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2007).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a structure estimation method(2), indicates that 6-methyl-3-heptanone is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 2.7X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 7 hours and 5.6 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 9(SRC), from an estimated log Kow of 2.15(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data were not available(SRC, 2007).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 6-methyl-3-heptanone, which has an estimated vapor pressure of 2.8 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 6-methyl-3-heptanone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 1.7 days(SRC), calculated from its rate constant of 9.3X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 6-Methyl-3-heptanone contains chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Ecotoxicity Excerpts/OTHER TERRESTRIAL SPECIES/ KETONES, INCL 6-METHYL-3-HEPTANONE, TESTED IN RELEASING ALARM PHEROMONES IN ANTS. THE MOST ACTIVE CMPD WERE OF A SIZE & GEOMETRY SIMILAR TO 4-METHYL-3-HEPTANONE.
Soil Adsorption/Mobility · 1 Eintrag

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 6-methyl-3-heptanone can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that 6-methyl-3-heptanone is expected to have very high mobility in soil(SRC).

Artificial Pollution Sources6-Methyl-3-heptanone's production and use as a solvent(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1 Eintrag

An estimated BCF of 9 was calculated in fish for 6-methyl-3-heptanone(SRC), using an estimated log Kow of 2.15(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Sicherheitsdaten

Giftige Stoffe Daten
624-42-0(Hazardous Substances Data)

Chemie und Industrie

Verwendung und Herstellung

Uses · 2 Einträge

Used as a solvent; [HSDB]

Solvent

Anwendungen · 1 Eintrag

BeschreibungThe Ethyl-iso-amyl ketone can not substitute the normal ketone. and it is only mentioned to emphasize the importance of the specific and correct chemical. There is a marked difference in the odor of the various isomers of this ketone. The subject chemical is of little use in perfumery.

Anbieter7 Anbieter

Syntechem Co.,Ltd[email protected]
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