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3-Heptanone, 5-methyl-

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Name

3-Heptanone, 5-methyl-

EINECS 208-793-7
CAS No. 541-85-5 Density 0.811g/cm3
PSA 17.07000 LogP 2.40170
Solubility Melting Point -56.65°C
Formula C8H16 O Boiling Point 159.9°Cat760mmHg
Molecular Weight 128.24 Flash Point 43.9°C
Transport Information Appearance CLEAR LIGHT YELLOW LIQUID
Safety Moderately irritating to skin, eyes, and mucous membranes by inhalation and ingestion. Narcotic in high concentration. Flammable liquid when exposed to heat, sparks, or flame. When heated to decomposition it emits acrid smoke. To fight fire, use foam, CO2, dry chemical. See also KETONES.

Analytical Methods:

   

For occupational chemical analysis use NIOSH: Ketones II (Desorption in 99:1 CS2:methanol) 1301.

Risk Codes 10-36/37
Molecular Structure Molecular Structure of 541-85-5 (3-Heptanone, 5-methyl-) Hazard Symbols Narcotic in high concentration. Moderate fire risk. TLV: 25 ppm.
Synonyms

(?à)-5-Methyl-3-heptanone;2-Methylbutyl ethyl ketone;3-Methyl-5-heptanone;5-Methyl-3-heptanone;Ethyl2-methylbutyl ketone;NSC 100734;

 

3-Heptanone, 5-methyl- Synthetic route

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
Ambient temperature;100%
925-90-6

ethylmagnesium bromide

Methyl N-phenylcrotonimidate

A

541-85-5

5-methyl-3-heptanone

B

N,N'-diphenyl-7-methyl-4-(1-methylpropyl)-3,5-nonanediimine

Conditions
ConditionsYield
A n/a
B 75%
In diethyl ether at 0℃; for 4.5h;A 18%
B 75%

A

18720-65-5

5-methyl-3-heptanol

B

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
In o-xylene at 144℃; for 24h;A 14%
B 60%
3018-30-2

5-methyl-hepta-1,4-dien-3-one

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
With platinum Hydrogenation;
18830-90-5

3-oxo-5-methyl-1-heptene

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
With platinum Hydrogenation;
18720-65-5

5-methyl-3-heptanol

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
With potassium dichromate; sulfuric acid
With pyridine; chlorine In chloroform
1447-26-3

5-methyl-4-hepten-3-one

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
With platinum Hydrogenation;
67-63-0

isopropyl alcohol

78-93-3

butanone

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
With aluminum oxide; copper(II) oxide; zinc(II) oxide at 274 - 280℃; under 14710.2 Torr;
78-93-3

butanone

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
With aluminum oxide; copper oxide-aluminium oxide at 285℃; under 12503.6 Torr;
78-93-3

butanone

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
With barium(II) oxide durch Reduktion des entstehenden 'Homomesityloxyds' mit Wasserstoff in Gegenwart von Platinoxyd in Alkohol unter Druck;
With hydrogen In water at 349.84℃; under 3750.38 Torr; Autoclave;
541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
With copper-zinc-cadmium-chromite at 366℃; under 25742.8 Torr;
51116-72-4

3-methylpentanoyl chloride

999-75-7

ethylzinc iodide

541-85-5

5-methyl-3-heptanone

13777-65-6

1-acetoxy-2-furfuryl-butane

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
With hydrogen; nickel at 240 - 250℃;
51116-72-4

3-methylpentanoyl chloride

592-02-9

diethylcadmium

541-85-5

5-methyl-3-heptanone

563-46-2

2-Methyl-1-butene

123-38-6

propionaldehyde

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
at 27℃; for 22h; (γ-irradiation);
3018-30-2

5-methyl-hepta-1,4-dien-3-one

64-17-5

ethanol

Pt

Pt

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
Hydrogenation;
67-56-1

methanol

3018-30-2

5-methyl-hepta-1,4-dien-3-one

Pd-CaCO3

Pd-CaCO3

A

18830-90-5

3-oxo-5-methyl-1-heptene

B

541-85-5

5-methyl-3-heptanone

C

1447-26-3

5-methyl-4-hepten-3-one

Conditions
ConditionsYield
Hydrogenation;

A

541-85-5

5-methyl-3-heptanone

B

78-93-3

butanone

Conditions
ConditionsYield
sodium; copper; zinc(II) oxide at 289.85℃; Product distribution; Further Variations:; Catalysts;
133619-35-9

5-Methyl-heptane-3-thione

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: meta-chloroperoxybenzoic acid / CH2Cl2 / 0 °C
2: 100 percent / Ambient temperature
View Scheme
39121-37-4

5-hydroxy-5-methyl-heptan-3-one

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: oxalic acid / durch Destillation
2: platinum / Hydrogenation
View Scheme
34644-86-5

1-methoxy-5-methyl-heptan-3-one

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: p-toluenesulfonic acid / Bei der Destillation unter vermindertem Druck
2: platinum / Hydrogenation
View Scheme
855955-85-0

1-hydroxy-5-methyl-hept-4-en-3-one

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: platinum / Hydrogenation
View Scheme
3142-85-6

3-methyl-hept-6-en-4-yn-3-ol

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: diluted H2SO4; HgSO4; acetone
3: platinum / Hydrogenation
View Scheme
22761-04-2

1-methoxy-5-methyl-hept-4-en-3-one

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: diluted HCl; acetone
3: platinum / Hydrogenation
View Scheme
Multi-step reaction with 3 steps
1: PtO2; ethanol / Hydrogenation
2: p-toluenesulfonic acid / Bei der Destillation unter vermindertem Druck
3: platinum / Hydrogenation
View Scheme
Conditions
ConditionsYield
With copper(I) thiophene-2-carboxylate In diethyl ether; hexane Inert atmosphere;
1378479-34-5

(+/-)-2-ethyl-2-(2-methylbutyl)imidazolidin-4-one

541-85-5

5-methyl-3-heptanone

Conditions
ConditionsYield
In ethanol; acetonitrile for 1h; pH=7.3; Inert atmosphere; aq. buffer;
64-18-6

formic acid

541-85-5

5-methyl-3-heptanone

Formic acid 1-ethyl-3-methyl-pentyl ester

Conditions
ConditionsYield
(η5-C4Ph4COHOC4Ph4-η5)(μ-H)(CO)4Ru2 at 100℃; for 3h;96%
541-85-5

5-methyl-3-heptanone

18720-65-5

5-methyl-3-heptanol

Conditions
ConditionsYield
With formic acid; sodium formate; (η5-C4Ph4COHOC4Ph4-η5)(μ-H)(CO)4Ru2 In water at 100℃; for 15h;92%
541-85-5

5-methyl-3-heptanone

5-methylheptane-3,3-diyl dihydroperoxide

Conditions
ConditionsYield
With dihydrogen peroxide In water; acetonitrile at 20℃; for 0.25h; Green chemistry;86%
With aminosulfonic acid; dihydrogen peroxide In water; acetonitrile at 20℃; for 0.366667h; Green chemistry;75%
With dihydrogen peroxide; iodine In acetonitrile at 20℃; for 24h;50%
With dihydrogen peroxide; iodine In acetonitrile at 22℃; for 24h;50%
34461-00-2

nitromalondialdehyde sodium salt

541-85-5

5-methyl-3-heptanone

150313-79-4

2-sec-Butyl-6-methyl-4-nitro-phenol

Conditions
ConditionsYield
With sodium hydroxide In ethanol 1.) r.t., overnight, 2.) reflux, 2 h;83%
10416-59-8

N,O-bis-(trimethylsilyl)-acetamide

541-85-5

5-methyl-3-heptanone

A

[1-Eth-(E)-ylidene-3-methyl-pentyloxy]-trimethyl-silane

B

13435-12-6

N-Trimethylsilylacetamide

Conditions
ConditionsYield
With sodium In N,N,N,N,N,N-hexamethylphosphoric triamide at 40 - 50℃;A 70%
B n/a
541-85-5

5-methyl-3-heptanone

927-74-2

1-butyn-4-ol

94849-63-5

3-Methyl-5-ethyl-6-nonyn-5,9-diol

Conditions
ConditionsYield
With potassium hydroxide In diethyl ether Ambient temperature;68%
497-06-3

3,4-butenediol

541-85-5

5-methyl-3-heptanone

1411949-33-1

2-ethyl-2-(2-methylbutyl)-4-vinyl-[1,3]dioxolane

Conditions
ConditionsYield
62%
541-85-5

5-methyl-3-heptanone

91258-14-9

trimethyl-2-(trifluoromethyl)prop-2-en-1-ylsilane

91258-22-9

[1-Ethyl-3-methyl-1-(2-trifluoromethyl-allyl)-pentyloxy]-trimethyl-silane

Conditions
ConditionsYield
With 4 A molecular sieve; cesium fluoride In N,N-dimethyl-formamide for 5h; Ambient temperature;31%
541-85-5

5-methyl-3-heptanone

3,6-diethyl-3,6-bis-(2-methylbutyl)-[1,2,4,5]tetraoxane

Conditions
ConditionsYield
With tetrafluoroboric acid; dihydrogen peroxide; methyltrioxorhenium(VII) In diethyl ether; 2,2,2-trifluoroethanol; water at 20℃; for 1h;20%
1668-10-6

glycinamide hydrochloride

541-85-5

5-methyl-3-heptanone

1378479-34-5

(+/-)-2-ethyl-2-(2-methylbutyl)imidazolidin-4-one

Conditions
ConditionsYield
With triethylamine In methanol for 18h; Inert atmosphere; Reflux;10%
1779-49-3

Methyltriphenylphosphonium bromide

541-85-5

5-methyl-3-heptanone

16623-07-7

2-ethyl-4-methyl-hex-1-ene

Conditions
ConditionsYield
(i) NaH, DMSO, (ii) /BRN= 506345/; Multistep reaction;
598-30-1

sec.-butyllithium

541-85-5

5-methyl-3-heptanone

62183-68-0

4-ethyl-3,6-dimethyloctane

Conditions
ConditionsYield
Multistep reaction;
541-85-5

5-methyl-3-heptanone

100422-18-2

(E)-((3,3,3-trifluoroprop-1-en-1-yl)sulfinyl)benzene

100422-26-2

2-Benzenesulfinylmethyl-1,1,1-trifluoro-3,6-dimethyl-octan-4-one

Conditions
ConditionsYield
With lithium diisopropyl amide 1.) THF, -78 deg C, 0.5 h; 2.) THF, -78 - 0 deg C, 2 h;; Yield given. Multistep reaction;
541-85-5

5-methyl-3-heptanone

100-63-0

phenylhydrazine

126404-06-6, 126404-07-7

5-methyl-3-heptanone phenylhydrazone

Conditions
ConditionsYield
In benzene Heating;
541-85-5

5-methyl-3-heptanone

100-63-0

phenylhydrazine

A

126404-10-2

2-(2-methylbutyl)-3-methylindole

B

130688-82-3

2-ethyl-3-(2-butyl)indole

Conditions
ConditionsYield
With mordenite In 2,2,4-trimethylpentane for 5h; Heating; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

3-Heptanone, 5-methyl- Consensus Reports

Reported in EPA TSCA Inventory.

3-Heptanone, 5-methyl- Standards and Recommendations

OSHA PEL: TWA 25 ppm
ACGIH TLV: TWA 25 ppm
DOT Classification:  3; Label: Flammable Liquid

3-Heptanone, 5-methyl- Analytical Methods

For occupational chemical analysis use NIOSH: Ketones II (Desorption in 99:1 CS2:methanol) 1301.

3-Heptanone, 5-methyl- Specification

1. Introduction of 3-Heptanone, 5-methyl-
3-Heptanone, 5-methyl- is colorless liquid with a pungent odor. The IUPAC NAME of it is 5-Methylheptan-3-one.

2. Properties of 3-Heptanone, 5-methyl-
RTECS: MJ7350000
Molecular Formula: C8H16O
Molecular Weight: 128.21 g/mol
Density: 0.811 g/cm3 
Flash Point: 43.9 °C
Boiling Point: 159.9 °C at 760 mmHg 
The chemical synonymous of Ethyl amyl ketone (541-85-5) are 2-Methylbutylethylketone ; 3-Heptanone,5-methyl- ; 5-methyl-3-heptanon ; 5-Methylheptan-3-one ; 5-Methylheptan-3-one ; 5-Methylheptanone-(3) ; Ethyl Sec-Amyl Ketone ; Ethylsec-amylketone

3. Structure Descriptors of 3-Heptanone, 5-methyl-
InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3 
InChIKey: PSBKJPTZCVYXSD-UHFFFAOYSA-

4. Toxicity of 3-Heptanone, 5-methyl-

1.    

skn-rbt 500 mg MLD

    SCCUR*    Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583)
2.    

orl-rat LD50:3500 mg/kg

    SCCUR*    Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583)
3.    

ihl-rat LCLo:3484 ppm/8H

    SCCUR*    Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583)
4.    

orl-mus LD50:3800 mg/kg

    SCCUR*    Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583)
5.    

ihl-mus LCLo:3484 ppm/4H

    SCCUR*    Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583)
6.    

orl-gpg LD50:2500 mg/kg

    BCPCA6    Biochemical Pharmacology. 16 (1967),631.
5. Safety Information of 3-Heptanone, 5-methyl-
Moderately irritating to skin, eyes, and mucous membranes by inhalation and ingestion. Narcotic in high concentration. Flammable liquid when exposed to heat, sparks, or flame. When heated to decomposition it emits acrid smoke. To fight fire, use foam, CO2, dry chemical. See also KETONES.
Hazard Codes:Xi: Irritant 
Risk Statements about 3-Heptanone, 5-methyl-:
R10 Flammable.
R36/37: Irritating to eyes and respiratory system.
Safety Statements:
S23 Do not breathe vapour.

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