Name: 5-Methyl-2-hexanone
SKU: 110-12-3

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Organic Chemicals (6)
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Basic Information

Molecular Structure:
CAS No.:	110-12-3
Name:	5-Methyl-2-hexanone

Formula:	C₇H₁₄O
Molecular Weight:	114.188
Synonyms:	2-Methyl-5-hexanone;3-Methylbutyl methyl ketone;Isoamyl methyl ketone;Isopentyl methyl ketone;MIAK;Methyl isoamyl ketone;Methyl isopentyl ketone;
EINECS:	203-737-8
Density:	0.806 g/cm³
Melting Point:	-74 °C
Boiling Point:	144 °C at 760 mmHg
Flash Point:	41.1 °C
Solubility:	5.4 g/L (20 °C) in water
Appearance:	clear colourless liquid
Hazard Symbols:	Xn
Risk Codes:	10-20
Safety:	23-24/25
Transport Information:	UN 2302 3/PG 3
PSA:	17.07000
LogP:	2.01160

Synthetic route

: 1669-43-8, 5166-53-0, 1821-29-0
(E)-4-isopropylbut-3-en-2-one

: 110-12-3
5-Methyl-2-hexanone

Conditions

Conditions	Yield
With water; zinc; chloro(1,5-cyclooctadiene)rhodium(I) dimer In 1,4-dioxane at 90℃; for 20h;	99%
With dicobalt octacarbonyl; water In 1,2-dimethoxyethane for 2h; Heating;	91 % Chromat.
With 1,3-bis-(diphenylphosphino)propane; caesium carbonate; isopropyl alcohol; bis(1,5-cyclooctadiene)diiridium(I) dichloride In toluene at 80℃; for 4h;

: 73503-97-6
5-methyl-2-(trimethylsiloxy)-1-hexene

: 110-12-3
5-Methyl-2-hexanone

Conditions

Conditions	Yield
With tributyltin fluoride; dichlorobis(tri-O-tolylphosphine)palladium In benzene for 0.5h; Product distribution; Heating; other catalysts;	96%

: 627-59-8
5-methylhexan-2-ol

: 110-12-3
5-Methyl-2-hexanone

Conditions

Conditions	Yield
With pyridine; tert-butylhypochlorite In dichloromethane for 1h;	93%
With Oxone; sodium chloride In water; ethyl acetate at 20℃; for 4h;	80%
With potassium permanganate; sulfuric acid

: 624-44-2
5-methyl-hexan-2-one oxime

: 110-12-3
5-Methyl-2-hexanone

Conditions

Conditions	Yield
With hydrogenchloride; sodium chlorite In water at 20℃; for 0.0833333h;	92%

: (5-methyl-2-hexen-2-yl)pentamethyl phosphoric triamide

: 110-12-3
5-Methyl-2-hexanone

Conditions

Conditions	Yield
With sulfuric acid In benzene for 4h; Heating;	90%

: 3524-73-0
5-methyl-1-hexene

: 110-12-3
5-Methyl-2-hexanone

Conditions

Conditions	Yield
With dihydrogen peroxide In water; acetonitrile at 55℃; for 12h; Wacker Oxidation;	84%

: 876-27-7
4-chlorophenyl acetate

: 146513-95-3, 146560-03-4, 93399-99-6
(rac,E)-5-methylhex-3-en-2-ol

A: 1669-43-8, 5166-53-0, 1821-29-0
(E)-4-isopropylbut-3-en-2-one

B: 110-12-3
5-Methyl-2-hexanone

C: (R,E)-5-methylhex-3-en-2-yl acetate

Conditions

Conditions	Yield
With RuCl3H(p-cymene)2; immobilized lipase from Pseudomonas cepacia; triethylamine In dichloromethane at 20 - 25℃; for 48h; Acetylation; oxidation; reduction; Enzymatic reaction;	A n/a B n/a C 83%

...Expand

: 67-56-1
methanol

: 75-30-9
2-iodo-propane

: 97-94-9
triethyl borane

: 78-94-4
methyl vinyl ketone

A: 591-78-6
n-hexan-2-one

B: 110-12-3
5-Methyl-2-hexanone

Conditions

Conditions	Yield
In hexane; benzene at 25℃; for 0.0833333h;	A 15% B 79%

...Expand

: 67-56-1
methanol

: 75-30-9
2-iodo-propane

: 78-94-4
methyl vinyl ketone

A: 591-78-6
n-hexan-2-one

B: 110-12-3
5-Methyl-2-hexanone

Conditions

Conditions	Yield
With triethyl borane In hexane; benzene at 25℃; for 0.0833333h;	A 15% B 79%
With triethyl borane In hexane; benzene	A 15% B 79%

...Expand

: 67-56-1
methanol

: 97-94-9
triethyl borane

: 78-94-4
methyl vinyl ketone

A: 591-78-6
n-hexan-2-one

B: 110-12-3
5-Methyl-2-hexanone

Conditions

Conditions	Yield
With 2-iodo-propane In hexane; benzene	A 15% B 79%

...Expand

Raw Materials

108-24-7

75-30-9

67-64-1

78-94-4

78-84-2

75-36-5

127-09-3

Downstream Products

591-76-4

627-59-8

28292-43-5

19549-98-5

592-13-2

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- China (Mainland)(15)
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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 50 ppm
ACGIH TLV: TWA 50 ppm
NIOSH REL: Ketones (Methyl Isoamyl Ketone) TWA 230 mg/m³
DOT Classification: 3; Label: Flammable Liquid

Specification

The IUPAC name of Methyl isoamyl ketone is 5-methylhexan-2-one. With the CAS registry number 110-12-3 and EINECS 203-737-8, it is also named as 2-Hexanone, 5-methyl-. The classification codes are Agricultural Chemical; Skin / Eye Irritant; TSCA Flag T [Subject to the Section 4 test rule under TSCA]; Unspecified / Unclassified pesticide. It is clear colourless liquid with a pleasant fruity odor. When heated to decomposition it emits acrid smoke and irritating fumes. So the storage environment should be well-ventilated, low-temperature and dry. Keep Methyl isoamyl ketone separate from oxidant.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.36; (6)ACD/BCF (pH 7.4): 13.36; (7)ACD/KOC (pH 5.5): 222.62; (8)ACD/KOC (pH 7.4): 222.62; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.401; (14)Molar Refractivity: 34.46 cm³; (15)Molar Volume: 141.5 cm³; (16)Polarizability: 13.66×10^-24 cm³; (17)Surface Tension: 23.9 dyne/cm; (18)Density: 0.806 g/cm³; (19)Flash Point: 41.1 °C; (20)Enthalpy of Vaporization: 38.11 kJ/mol; (21)Boiling Point: 144 °C at 760 mmHg; (22)Vapour Pressure: 5.2 mmHg at 25°C.

Preparation of Methyl isoamyl ketone: It can be obtained by 5-methyl-2-(trimethylsiloxy)-1-hexene. This reaction needs reagent tributyltin fluoride, catalytic agent PdCl₂(P(o-MeC₆H₄)₃)₂ and solvent benzene by heating. The reaction time is 30 min. The yield is 96%.

Methyl isoamyl ketone can be obtained by 5-methyl-2-(trimethylsiloxy)-1-hexene

Uses of Methyl isoamyl ketone: It is used in organic synthesis. For example: it can react with 4-methoxy-benzaldehyde to get 1-(4-methoxy-phenyl)-6-methyl-hept-1-en-3-one. This reaction needs catalytic agent Ba(OH)₂ C-200 and solvent ethanol by heating. The reaction time is 1 hours. The yield is 89%.

Methyl isoamyl ketone can react with 4-methoxy-benzaldehyde to get 1-(4-methoxy-phenyl)-6-methyl-hept-1-en-3-one

When you are using this chemical, please be cautious about it as the following:
It is not only flammable, but also harmful by inhalation. So people should not breathe vapour and avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(C)CCC(C)C
2. InChI:InChI=1/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
3. InChIKey:FFWSICBKRCICMR-UHFFFAOYAQ

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD	skin	> 20mL/kg (20mL/kg)	CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	National Technical Information Service. Vol. OTS0535379,
mouse	LD50	intraperitoneal	800mg/kg (800mg/kg)	CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	National Technical Information Service. Vol. OTS0535379,
mouse	LD50	oral	2542mg/kg (2542mg/kg)		Toxicology Letters. Vol. 30, Pg. 13, 1986.
rabbit	LD50	skin	10mL/kg (10mL/kg)		Union Carbide Data Sheet. Vol. 8/7/1963,
rat	LC50	inhalation	3813ppm/6H (3813ppm)	CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	National Technical Information Service. Vol. OTS0535379,
rat	LD50	oral	3200mg/kg (3200mg/kg)	CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	National Technical Information Service. Vol. OTS0535379,
rat	LDLo	intraperitoneal	400mg/kg (400mg/kg)	CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	National Technical Information Service. Vol. OTS0535379,

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Consensus Reports

Standards and Recommendations

Specification