CAS No.78-98-8,Methylglyoxal Suppliers

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Basic Information

Molecular Structure:
CAS No.:	78-98-8
Name:	Methylglyoxal
Article Data:	342

Formula:	C₃H₄O₂
Molecular Weight:	72.0636
Synonyms:	Pyruvaldehyde(8CI);2-Ketopropionaldehyde;2-Oxopropanal;2-Oxopropionaldehyde;Acetylformaldehyde;Acetylformyl;NSC 626580;NSC 79019;Pyroracemic aldehyde;Pyruvic aldehyde;a-Ketopropionaldehyde;Methylglyoxal;
EINECS:	201-164-8
Density:	0.994 g/cm³
Melting Point:	25 ºC
Boiling Point:	71.999 ºC at 760 mmHg
Flash Point:	2.468 ºC
Solubility:	>=10 g/100 mL at 17 ºC in water
Appearance:	Clear yellow slightly viscous liquid with a pungent odor
Hazard Symbols:	Xn, Xi
Risk Codes:	22-36
Safety:	26-36
PSA:	34.14000
LogP:	-0.22570

Synthetic route

: 116-09-6
hydroxy-2-propanone

A: 75-07-0
acetaldehyde

B: 64-19-7
acetic acid

C: 78-98-8
2-oxopropanal

Conditions

Conditions	Yield
With oxygen at 300℃;	A 5.79% B 92.17% C 2.04%

...Expand

: 116-09-6
hydroxy-2-propanone

: 78-98-8
2-oxopropanal

Conditions

Conditions	Yield
With iron(III) phosphate; oxygen In water at 200℃; Oxidation;	88%
With oxygen In methanol at 60℃; under 15001.5 Torr; for 6h;	18%
With copper (I) acetate

: 96-26-4
dihydroxyacetone

: 78-98-8
2-oxopropanal

Conditions

Conditions	Yield
With sulfuric acid In water at 109.84℃; for 2h; Time; Reagent/catalyst;	80%

: 67-64-1
acetone

: 78-98-8
2-oxopropanal

Conditions

Conditions	Yield
With selenium(IV) oxide at 80℃; for 12h;	74%
With sodium periodate; perchloric acid In water at 60℃; Rate constant;
With ruthenium trichloride; sodium periodate; perchloric acid In water at 40 - 60℃; Thermodynamic data; Mechanism; ΔE(excit.), ΔH(excit.), ΔS(excit.);

: 108-67-8
1,3,5-trimethyl-benzene

: 78-98-8
2-oxopropanal

Conditions

Conditions	Yield
With methyl nitrite; nitrogen(II) oxide at 24.84℃; under 740 Torr; Inert atmosphere; Photolysis;	65.2%
With ozone

: 57-55-6
propylene glycol

: 78-98-8
2-oxopropanal

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; vanadyl(IV) sulphate pentahydrate In water; acetonitrile at 20℃; for 6h; Green chemistry;	65%
With air; silver contact at 390℃;
With bromine; potassium carbonate

: 32380-81-7
N-(2-oxopropoxy)phthalimide

A: 136918-14-4
phthalimide

B: 78-98-8
2-oxopropanal

Conditions

Conditions	Yield
at 400℃; under 0.01 Torr; for 2.77778E-06h; Kinetics; Temperature;	A 60% B 14%

: 56-81-5
glycerol

A: 2134-29-4
3-Hydroxypropanal

B: 116-09-6
hydroxy-2-propanone

C: 78-98-8
2-oxopropanal

Conditions

Conditions	Yield
In water at 400℃;	A 60% B 10% C 30%

...Expand

: 108-38-3
m-xylene

A: 131543-46-9
Glyoxal

B: 78-98-8
2-oxopropanal

Conditions

Conditions	Yield
With methyl nitrite; nitrogen(II) oxide at 24.84℃; under 740 Torr; Inert atmosphere; Photolysis;	A 11.3% B 56.8%

: 87-72-9, 608-45-7, 608-46-8, 608-47-9, 2460-44-8, 6748-95-4, 6763-34-4, 7261-26-9, 7283-06-9, 7283-07-0, 7296-55-1, 7296-56-2, 7296-58-4, 7296-59-5, 7296-60-8, 7296-61-9, 7296-62-0, 7322-30-7, 10257-31-5, 10257-32-6, 10257-33-7, 10257-34-8, 10257-35-9, 19982-83-3, 20242-88-0, 28697-53-2, 36562-42-2, 41546-41-2, 89299-64-9, 107655-34-5, 115794-06-4, 115794-07-5, 130550-15-1, 130606-21-2
D-Xylose

A: 98-01-1
furfural

B: 96-26-4
dihydroxyacetone

C: 141-46-8
Glycolaldehyde

D: 78-98-8
2-oxopropanal

Conditions

Conditions	Yield
With SO4(2-)/12 wt percent ZrO2-Al2O3/SBA-15 In water; toluene at 160℃; for 4h;	A 52.7% B n/a C n/a D n/a

...Expand

Raw Materials

74-99-7

56-81-5

5328-37-0

618-94-0

2143-58-0

7664-93-9

67-66-3

625-86-5

Downstream Products

20721-17-9

431-03-8

103139-95-3

18138-05-1

97-64-3

127-17-3

42836-95-3

64-19-7

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Consensus Reports

IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 51 ,1991,p. 443.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 51 ,1991,p. 443.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human No Available Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 51 ,1991,p. 443.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory.

Specification

The Methylglyoxal, with the CAS registry number 78-98-8, is also known as Acetylformaldehyde. It belongs to the product categories of Aldehydes; Blocks; Building Blocks; Aliphatics. Its EINECS registry number is 201-164-8. This chemical's molecular formula is C₃H₄O₂ and molecular weight is 72.06. What's more, both its IUPAC name and systematic name are the same which is called 2-Oxopropanal. It is the aldehyde form of pyruvic acid. It has two carbonyl groups, so it is a dicarbonyl compound. In organisms, this chemical is formed as a side-product of several metabolic pathways. It may form from 3-amino acetone, which is an intermediate of threonine catabolism, as well as through lipid peroxidation. However, the most important source is glycolysis.

Physical properties about Methylglyoxalare:
(1) # of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 14.181; (5)ACD/KOC (pH 7.4): 14.181; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 34.14 Å²; (10)Index of Refraction: 1.364; (11)Molar Refractivity: 16.164 cm³; (12)Molar Volume: 72.494 cm³; (13)Surface Tension: 27.133 dyne/cm; (14)Density: 0.994 g/cm³; (15)Flash Point: 2.468 °C; (16)Enthalpy of Vaporization: 31.343 kJ/mol; (17)Boiling Point: 71.999 °C at 760 mmHg; (18)Vapour Pressure: 120.93 mmHg at 25 °C.

Preparation of Methylglyoxal:
Methylglyoxal can be prepared by 1-Hydroxy-propan-2-one. This reaction needs reagents O₂, FePO₄ and solvent H₂O at temperature of 200 °C. The yield is 88 %.

Uses of Methylglyoxal:
(1) it is used as medicine, pesticide intermediates and biochemical reagents; (2) it is used to produce other chemicals. For example, it can react with Hydroxyacetaldehyde to get (4-Methyl-1(3)H-imidazol-2-yl)-methanol. The reaction occurs with reagent NH₃ and solvent ethanol at temperature of 40 °C . The yield is 35 %.
Methylglyoxal can react with Hydroxyacetaldehyde to get (4-Methyl-1(3)H-imidazol-2-yl)-methanol.

Safety Information of Methylglyoxal:
When you are dealing with Methylglyoxal, you should be very careful. This chemical may cause damage to health and cause inflammation to the skin or other mucous membranes. It is irritating to eyes and it is harmful if swallowed. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)C=O
(2) InChI: InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
(3) InChIKey: AIJULSRZWUXGPQ-UHFFFAOYSA-N

The toxicity data of Methylglyoxal is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	179mg/kg (179mg/kg)	National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
mouse	LD50	intravenous	252mg/kg (252mg/kg)	Cesko-Slovenska Farmacie. Vol. 15, Pg. 300, 1966.
rat	LD50	oral	1165mg/kg (1165mg/kg)	Ecotoxicology and Environmental Safety. Vol. 2, Pg. 369, 1978.