5-Methyl-2-hexanone supplier

Name
5-Methyl-2-hexanone
EINECS 203-737-8
CAS No. 110-12-3
Article Data73
CAS DataBase
Density 0.806 g/cm³
Solubility 5.4 g/L (20 °C) in water
Melting Point -74 °C
Formula C₇H₁₄O
Boiling Point 144 °C at 760 mmHg
Molecular Weight 114.188
Flash Point 41.1 °C
Transport Information UN 2302 3/PG 3
Appearance clear colourless liquid
Safety 23-24/25
Risk Codes 10-20
Molecular Structure
Hazard Symbols Xn
Synonyms 2-Methyl-5-hexanone;3-Methylbutyl methyl ketone;Isoamyl methyl ketone;Isopentyl methyl ketone;MIAK;Methyl isoamyl ketone;Methyl isopentyl ketone;
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

: 108-86-1
bromobenzene

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

A: 27993-43-7
5-methyl-1-phenylhexan-2-one

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

Conditions

Conditions	Yield
With dichlorobis(tri-O-tolylphosphine)palladium; tributyltin fluoride In benzene for 4h; Heating;	A 62% B 29%

...Expand

: 187727-38-4
5-methyl-2,3-hexanediol

A: 27944-79-2
2,4-dimethylpentanal

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

Conditions

Conditions	Yield
With poly(pyrrole) In n-heptane Reflux; Inert atmosphere;	A 59% B 29%

: 920-39-8
isopropylmagnesium bromide

: 78-94-4
methyl vinyl ketone

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

B: (Z)-5-Methyl-hex-2-en-2-ol

Conditions

Conditions	Yield
(tetramethylethylenediamine)Zn(O-t-Bu)Cl In tetrahydrofuran; diethyl ether at 0℃; for 0.5h; Yields of byproduct given;	A n/a B 51%

...Expand

: 13706-86-0
5-methyl-2,3-hexanedione

A: 623-56-3
5-methyl-3-hexanone

B: 623-55-2
(+-)-5-methyl-3-hexanol

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

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

Conditions

Conditions	Yield
With samarium diiodide; water In tetrahydrofuran at 20℃; for 0.15h;	A 15% B 51% C 21% D 5%

...Expand

: 78-94-4
methyl vinyl ketone

: 75917-29-2
2-propylazodiphenylmethanol

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

Conditions

Conditions	Yield
In benzene at 35 - 50℃; for 16h;	13%

: 5166-53-0
5-methyl-3-hexene-2-one

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

Conditions

Conditions	Yield
With ethanol; palladium Hydrogenation;
With Ir(I)[PPh2CH2CH2Si(OEt)3]3Cl; caesium carbonate In propan-1-ol at 80℃; for 4h; Reagent/catalyst; chemoselective reaction;
With hydrogen In water at 20℃; under 750.075 Torr; Reagent/catalyst; Schlenk technique; Green chemistry;
With methanol; C25H29ClNO2Rh; potassium carbonate at 90℃; for 1h; chemoselective reaction;	88 %Chromat.

: 6975-92-4
2,5-dimethyl-1-hexene

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

Conditions

Conditions	Yield
With potassium permanganate; acetone

: 66256-45-9
2,3,6-trimethyl-heptan-2-ol

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

Conditions

Conditions	Yield
With chromic acid

: 38136-29-7
4-methylvaleroyl chloride

: 544-97-8
dimethyl zinc(II)

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

: 1522-34-5
ethyl 2-acetyl-4-methylpentanoate

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

Conditions

Conditions	Yield
With barium dihydroxide
With potassium hydroxide
With sodium hydroxide
With sodium hydroxide In ethanol

: 127-09-3
sodium acetate

: 334992-48-2
isopentylmagnesium iodide

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

: 4548-78-1
(3-methylbutyl)magnesium bromide

: 108-24-7
acetic anhydride

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

Conditions

Conditions	Yield
With diethyl ether Nicht einheitliches!Es liefert ein Oxim vom Kp:196grad und ein Semicarbazon vom F:141grad;

: 646-07-1
4-Methylpentanoic acid

: 64-19-7
acetic acid

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

Conditions

Conditions	Yield
With thorium dioxide

: 21261-07-4
bis-(3-methylbutyl)zinc

: 75-36-5
acetyl chloride

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

: 872-75-3
1-(2,2-dimethyl-cyclopropyl)-ethanone

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

Conditions

Conditions	Yield
(i) Li, liq. NH3, (ii) aq. Na2Cr2O7, aq. H2SO4; Multistep reaction;

: 56161-54-7
2-methyl-2-(2-(phenylsulfonyl)ethyl)-1,3-dioxolane

: 75-26-3
isopropyl bromide

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

Conditions

Conditions	Yield
Multistep reaction;

: 53566-37-3
5-methyl-2-hexyne

A: 623-56-3
5-methyl-3-hexanone

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

Conditions

Conditions	Yield
With sodium hydroxide; camphor-10-sulfonic acid; dihydrogen peroxide; 9-bora-bicyclo[3.3.1]nonane In tetrahydrofuran at 0℃; for 2h; Product distribution; various hydroborating agents;

: 3240-09-3
5-methyl-5-hexen-2-one

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

Conditions

Conditions	Yield
With hydrogen
With hydrogen In propan-1-ol at 25℃; Thermodynamic data; enthalpy of hydrogenation;

: 3240-09-3
5-methyl-5-hexen-2-one

A: 50551-88-7
5-methylhex-5-en-2-ol

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

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

Conditions

Conditions	Yield
With hydrogen; carbon monoxide In cyclohexane at 20 - 25℃; under 760 - 798 Torr; for 1h; Product distribution; other catalyst;	A 8 % Chromat. B 42 % Chromat. C 50 % Chromat.
With trans-RuCl(6,6'-dihydroxyterpyridine)(PPh3)2PF6; potassium tert-butylate; isopropyl alcohol at 80℃; for 24h; Inert atmosphere; Sealed tube; chemoselective reaction;	A 66 %Chromat. B n/a C n/a

...Expand

: 41595-17-9
2,2-Bis-tert-butylperoxy-5-methyl-hexane

A: 75-91-2
tert.-butylhydroperoxide

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

Conditions

Conditions	Yield
With sulfuric acid; water In 1,4-dioxane at 25℃; Equilibrium constant;

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

: 101-54-2
N-phenylphenylene-1,4-diamine

: N-(1,4-dimethylpentyl)-N'-phenyl-p-phenylenediamine

Conditions

Conditions	Yield
Stage #1: 5-Methyl-2-hexanone; N-phenylphenylene-1,4-diamine at 120 - 125℃; for 1.5h; Stage #2: With palladium on activated charcoal; hydrogen at 155 - 163℃; under 15001.5 Torr; for 1h; Reagent/catalyst; Pressure;	99.79%
With hydrogen at 160℃; under 22502.3 Torr; Temperature; Pressure;
With hydrogen under 22502.3 Torr; for 3h; Catalytic behavior; Reagent/catalyst; Pressure; Autoclave; Heating;

: 836-30-6
4-ntrophenyl(phenyl)amine

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

: N-(1,4-dimethylpentyl)-N'-phenyl-p-phenylenediamine

Conditions

Conditions	Yield
Stage #1: 4-ntrophenyl(phenyl)amine; 5-Methyl-2-hexanone at 120 - 125℃; for 1h; Stage #2: With palladium on activated charcoal; hydrogen at 155 - 163℃; under 7500.75 Torr; for 1h; Reagent/catalyst; Pressure;	99.3%

: 59-88-1
phenylhydrazine hydrochloride

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

: 1310681-93-6
3-isobutyl-2-methyl-1H-indole

Conditions

Conditions	Yield
With 1,3,5-trichloro-2,4,6-triazine In ethanol at 80℃; for 2h; Fischer Indole Synthesis;	98%
With 4-methylbenzenesulfonic acid-based ionic liquid supported on silica gel In ethanol at 20℃; for 4h; Fischer Indole Synthesis;	91%

: 120-80-9
benzene-1,2-diol

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

: 30122-03-3
2-methyl-2-(3-methylbut-1-yl)-1,3-benzodioxole

Conditions

Conditions	Yield
p-toluenesulfonic acid monohydrate In toluene	97%
With toluene-4-sulfonic acid In toluene for 24h; Heating;	79%

: 7677-24-9
trimethylsilyl cyanide

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

: C11H23NOSi

Conditions

Conditions	Yield
Stage #1: 5-Methyl-2-hexanone With (R,R)-N,N′-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminoaluminum(III) chloride; (tert-Butoxycarbonylmethylene)triphenylphosphorane; Triphenylphosphine oxide In dichloromethane at -40℃; for 0.5h; Inert atmosphere; Stage #2: trimethylsilyl cyanide In dichloromethane at -40℃; for 36h; Inert atmosphere;	97%

: C4H8ClNSi

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

: C11H22ClNOSi

Conditions

Conditions	Yield
Stage #1: 5-Methyl-2-hexanone With (R,R)-N,N′-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminoaluminum(III) chloride; ethyl (triphenylphosphoranylidene)acetate In diethyl ether at -30℃; for 0.5h; Schlenk technique; Inert atmosphere; Stage #2: C4H8ClNSi In diethyl ether at -30℃; for 6h; Solvent; Schlenk technique; Inert atmosphere; enantioselective reaction;	97%

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

: 71700-44-2
3-bromo-5-methylhexan-2-one

Conditions

Conditions	Yield
	96%
With trimethylsilyl bromide; dimethyl sulfoxide In acetonitrile for 2h; Ambient temperature;

: 118427-29-5
(4-isopropylphenyl)hydrazine hydrochloride

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

: 1456718-37-8
3-isobutyl-5-isopropyl-2-methyl-1H-indole

Conditions

Conditions	Yield
With 1,3,5-trichloro-2,4,6-triazine In ethanol at 80℃; for 2h; Fischer Indole Synthesis;	96%

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

: 11,39,40,41,42,70-hexahydro-18,26,28,53,55,63,82,90-octaphenethyl-34,47-(epoxybutanoxy)-20,24:57,61-dimethano-17,29:52,64-dimetheno-16,30,51,65-(methynoxybutanoxymethyno)-18H,26H,28H,53H,55H,63H-bis[1,3]benzodioxocino[9,8-d:9',8'-d']bis[1,3]benzodiox...

: C162H144O24*C7H14O

Conditions

Conditions	Yield
at 130℃; for 48h;	95%

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

: 91-00-9
Benzhydrylamine

: C20H27N

Conditions

Conditions	Yield
With titanium(IV) isopropylate; bis(1,5-cyclooctadiene)diiridium(I) dichloride; 5-(dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-10,11-dihydro-5H-dibenzo[b,f]azepine; hydrogen; trifluoroacetic acid In dichloromethane at 30℃; under 45603.1 Torr; for 13h; Inert atmosphere; Glovebox; Molecular sieve; Autoclave; enantioselective reaction;	95%

: 932-31-0
ortho-tolylmagnesium bromide

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

: 5-methyl-2-(o-tolyl)hexan-2-ol

Conditions

Conditions	Yield
Stage #1: ortho-tolylmagnesium bromide; 5-Methyl-2-hexanone In tetrahydrofuran; diethyl ether at -78 - 25℃; for 3h; Inert atmosphere; Sealed tube; Stage #2: With water; ammonium chloride	95%

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

: C4H10Zn*C2H5Li

: 1573-28-0
3,6-dimethylheptane-3-ol

Conditions

Conditions	Yield
In toluene for 24h; Alkylation;	94%

: 122-97-4
3-Phenyl-1-propanol

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

: (3-((5-methylhexan-2-yl)oxy)propyl)benzene

Conditions

Conditions	Yield
With hydrogenchloride; 1,1,3,3-Tetramethyldisiloxane; 1,3-bis(4-cyano-3,5-bis(trifluoromethyl)phenyl)thiourea In 1,4-dioxane; dichloromethane at 20℃; for 0.5h; Molecular sieve;	94%

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

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

Conditions

Conditions	Yield
With sodium tetrahydroborate In methanol at 20℃; for 4h;	92%
With sodium tetrahydroborate In methanol at 0 - 23℃; for 6h;	76%
With hydrogenchloride; isopropyl alcohol; nickel for 1.33333h; Heating;	61%
With sodium amalgam

: 329-15-7
4-trifluoromethyl-phenyl acetyl chloride

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

: (E)-5-methylhexan-2-one O-(4-(trifluoromethyl)benzoyl) oxime

Conditions

Conditions	Yield
Stage #1: 5-Methyl-2-hexanone With pyridine; hydroxylamine hydrochloride In methanol at 20℃; for 6h; Stage #2: 4-trifluoromethyl-phenyl acetyl chloride With triethylamine In dichloromethane at 0℃; for 0.166667h;	92%

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

: 106-95-6
allyl bromide

: 4,7-dimethyloct-1-en-4-ol

Conditions

Conditions	Yield
With zinc(II) chloride In tetrahydrofuran; toluene 1.) 20 deg C, 90 min, 2.) 20 deg C, 3 h;	91%

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

: 106-95-6
allyl bromide

: 40674-50-8
4-methylnon-1-en-4-ol

Conditions

Conditions	Yield
With poly(ethylene)-supported activated zinc In tetrahydrofuran at 20℃; for 2h;	91%

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

: 31039-14-2
2-methyl-5-((5-methylhexan-2-yl)oxy)hexane

Conditions

Conditions	Yield
With triethylsilane; trimethylsilyl trifluoromethanesulfonate In dichloromethane at 0 - 20℃; for 2h;	91%

: 123-11-5
4-methoxy-benzaldehyde

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

: 82297-69-6
1-(4-methoxyphenyl)-6-methylhept-1-en-3-one

Conditions

Conditions	Yield
barium dihydroxide In ethanol for 1h; Heating;	89%

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

: 100-51-6
benzyl alcohol

: 6-methyl-1-phenylheptan-3-one

Conditions

Conditions	Yield
With nickel(0) nanoparticles In tetrahydrofuran at 76℃; for 20h; Inert atmosphere;	86%

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

: 108-95-2
phenol

: 3-((4-hydroxyphenyl)selanyl)-5-methylhexan-2-one

Conditions

Conditions	Yield
With selenium(IV) oxide; toluene-4-sulfonic acid In toluene at 20℃; for 1.5h;	86%

: 480-96-6
benzofurazan oxide

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

: 77236-80-7
2-Isobutyl-3-methylchinoxalin-1,4-dioxid

Conditions

Conditions	Yield
With ammonia In methanol at 40 - 50℃;	85%

: 6336-44-3, 7547-96-8, 7547-97-9, 88982-39-2
allylboronic acid

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

: 1-methyl-1-(3-methylbutyl)but-3-enylamine

Conditions

Conditions	Yield
Stage #1: 5-Methyl-2-hexanone With ammonia In methanol at 20℃; for 0.25h; Stage #2: allylboronic acid In methanol at 20℃; for 16h;	85%

: 138-42-1
p-nitrobenzenesulfonic acid

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

: 4-Nitro-benzenesulfonic acid 1-acetyl-3-methyl-butyl ester

Conditions

Conditions	Yield
With copper(II) oxide In acetonitrile for 13h; Heating;	84%

5-Methyl-2-hexanone Consensus Reports

Reported in EPA TSCA Inventory.

5-Methyl-2-hexanone 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

5-Methyl-2-hexanone 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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5-Methyl-2-hexanone

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