CAS No.108-83-8,Diisobutyl ketone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	108-83-8
Name:	Diisobutyl ketone
Article Data:	126

Formula:	C₉H₁₈O
Molecular Weight:	142.241
Synonyms:	DIBC;DIBK;Diisobutyl ketone;Isobutyl ketone;Isovalerone;NSC 15136;NSC406913;s-Diisopropylacetone;2,6-Dimethyl-4-heptanone;
EINECS:	203-620-1
Density:	0.808 g/cm³
Melting Point:	-46 °C
Boiling Point:	170.3 °C at 760 mmHg
Flash Point:	44.7 °C
Solubility:	0.05 g/100 mL in water
Appearance:	colourless liquid
Hazard Symbols:	Xi
Risk Codes:	10-37
Safety:	24
Transport Information:	UN 1157 3/PG 3
PSA:	17.07000
LogP:	2.64770

Synthetic route

: 108-82-7
2,6-dimethyl-4-heptanol

: 108-83-8
diisobutyl ketone

Conditions

Conditions	Yield
With 1‐methyl‐2‐azaadamantane‐N‐oxyl; sodium hypochlorite pentahydrate; tetra(n-butyl)ammonium hydrogensulfate In dichloromethane at 25 - 30℃; for 3.25h; Reagent/catalyst;	95%
With sodium hypochlorite; tetrabutylammomium bromide; potassium bromide; 1-methyl-2-azaadamantane-N-oxyl In dichloromethane at 0℃; for 0.333333h; Product distribution / selectivity;	88%
With Cr2O3-H2SO4

: 504-20-1
phorone

: 108-83-8
diisobutyl ketone

Conditions

Conditions	Yield
With ethanol; lithium; nickel dichloride In tetrahydrofuran at 20℃; for 12h;	91%
With triethylsilane; ethanol; palladium dichloride for 6h; Heating;	90%
With formic acid; (η5-C4Ph4COHOC4Ph4-η5)(μ-H)(CO)4Ru2 at 100℃; for 1.2h;	88%

: 52435-41-3
2,6-dimethyl-4-heptanone oxime

: 108-83-8
diisobutyl ketone

Conditions

Conditions	Yield
With chromium(VI) oxide; silica gel In dichloromethane for 0.0166667h; Irradiation;	88%
With chromyl chloride; bentonite In benzene for 4h; Heating;	70%

: 5335-89-7
2,6-dimethyl-heptan-4-one-(2,4-dinitro-phenylhydrazone)

A: 99-65-0
meta-dinitrobenzene

B: 108-83-8
diisobutyl ketone

Conditions

Conditions	Yield
With lithium perchlorate In water; acetonitrile at 25℃; electrolysis;	A 45% B 59%

: 56-23-5
tetrachloromethane

: 4-hydroxy-3-isopropyl-6-methyl-hept-3-en-2-one

A: 108-83-8
diisobutyl ketone

B: 108-10-1
4-methyl-2-pentanone

...Expand

: 503-74-2
3-methylbutyric acid

: 5674-02-2
2-methylpropylmagnesium chloride

: 15719-64-9, 15719-76-3, 97762-63-5
methylammonium carbonate

: 108-83-8
diisobutyl ketone

Conditions

Conditions	Yield
at 360℃; das Magnesiumchlorid-Salz der Isovaleriansaeure reagiert bei der trocknen Destillation;

...Expand

: 503-74-2
3-methylbutyric acid

: 926-62-5
isobutylmagnesium bromide

: 15719-64-9, 15719-76-3, 97762-63-5
methylammonium carbonate

: 108-83-8
diisobutyl ketone

Conditions

Conditions	Yield
at 360℃; das Magnesiumbromid-Salz der Isovaleriansaeure reagiert bei der trocknen Destillation;

...Expand

: 503-74-2
3-methylbutyric acid

: 108-83-8
diisobutyl ketone

Conditions

Conditions	Yield
With cadmium(II) oxide at 420 - 430℃;
With calcium carbonate at 450 - 500℃;
With iron(II) oxide at 480 - 490℃;

: 1468-39-9
Isovaleric anhydride

: 5674-02-2
2-methylpropylmagnesium chloride

: 108-83-8
diisobutyl ketone

Conditions

Conditions	Yield
With diethyl ether

: 1468-39-9
Isovaleric anhydride

: 108-83-8
diisobutyl ketone

Conditions

Conditions	Yield
With calcium carbonate at 450 - 500℃;

Raw Materials

108-82-7

816-43-3

108-64-5

67-63-0

Downstream Products

75-28-5

115-11-7

67-64-1

1072-05-5

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 25 ppm
ACGIH TLV: TWA 25 ppm
DFG MAK: 50 ppm (290 mg/m³)
NIOSH REL: (Ketones) TWA 140 mg/m³
DOT Classification: 3; Label: Flammable Liquid

Analytical Methods

For occupational chemical analysis use NIOSH: Ketones I (desorption in CS₂) 1300.

Specification

The 2,6-Dimethyl-4-heptanone, with the CAS registry number 108-83-8,is also known as Diisobutyl ketone; Isovalerone. It belongs to the product categories of Organic matters. This chemical's molecular formula is C₉H₁₈O and molecular weight is 142.24.Its EINECS number is 203-620-1. What's more,Its systematic name is Diisobutyl ketone. It is a clear colorless liquid which is stable,flammable,incompatible with strong oxidizing agents.This chemical is irritating to the respiratory system,when you use it ,you should avoid contact with skin.It is quite commonly used as intermediates in organic synthesis.

Physical properties about 2,6-Dimethyl-4-heptanone are:
(1)ACD/LogP: 2.704; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.70; (4)ACD/LogD (pH 7.4): 2.70; (5)ACD/BCF (pH 5.5): 66.78; (6)ACD/BCF (pH 7.4): 66.78; (7)ACD/KOC (pH 5.5): 704.22; (8)ACD/KOC (pH 7.4): 704.22; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.414; (13)Molar Refractivity: 43.692 cm³; (14)Molar Volume: 174.969 cm³; (15)Surface Tension: 24.6959991455078 dyne/cm; (16)Density: 0.813 g/cm³; (17)Flash Point: 44.737 °C; (18)Enthalpy of Vaporization: 40.675 kJ/mol; (19)Boiling Point: 170.342 °C at 760 mmHg; (20)Vapour Pressure: 1.47500002384186 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(CC(C)C)CC(C)C;
(2)Std. InChI:InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3;
(3)Std. InChIKey:PTTPXKJBFFKCEK-UHFFFAOYSA-N.

The toxicity data of 2,6-Dimethyl-4-heptanone are as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TCLo	inhalation	50ppm (50ppm)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: HEADACHE GASTROINTESTINAL: NAUSEA OR VOMITING	Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974.
mouse	LD50	oral	1416mg/kg (1416mg/kg)		Shell Chemical Company. Unpublished Report. Vol. -, Pg. 4, 1961.
rabbit	LD50	skin	16gm/kg (16000mg/kg)		Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974.
rat	LCLo	inhalation	2000ppm/4H (2000ppm)		Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949.
rat	LD50	oral	5750mg/kg (5750mg/kg)		Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974.