CAS No.542-78-9,propanedial Suppliers

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Basic Information

Molecular Structure:
CAS No.:	542-78-9
Name:	propanedial
Article Data:	64

Formula:	C3H4 O2
Molecular Weight:	72.0636
Synonyms:	Malonaldehyde(6CI,8CI);1,3-Propanedialdehyde;Diformylmethane;MDA;Malondialdehyde;Malonic aldehyde;Malonic dialdehyde;Malonodialdehyde;Malonyldialdehyde;
Density:	0.991g/cm³
Melting Point:	72-74°
Boiling Point:	108.3°Cat760mmHg
Flash Point:	28.9°C
Safety:	Moderately toxic by ingestion. Questionable carcinogen with experimental carcinogenic data. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALDEHYDES.
PSA:	34.14000
LogP:	-0.22570

Synthetic route

: 17887-80-8
1,3-bis(trimethylsiloxy)propane

: 542-78-9
Malondialdehyde

Conditions

Conditions	Yield
With chromium(VI) oxide; HZSM-5 zeolite for 0.025h; microwave irradiation;	99%

: 113331-81-0, 113331-84-3, 114738-36-2
(1R*,4R*,5S*)-5-phenyl-2,3-dioxabicyclo<2.2.1>heptane

A: 292638-84-7
styrene

B: 542-78-9
Malondialdehyde

: 113331-87-6
(3RS,4SR)-3-hydroxy-4-phenyl-1-cyclopentanone

: 113331-88-7, 120708-35-2, 120708-36-3
(3SR,4SR)-4,5-epoxy-3-phenyl-1-pentanal

: 113331-85-4, 114817-51-5, 114817-54-8, 114817-56-0, 120708-38-5
(1R*,3R*,4S*)-4-phenylcyclopentane-1,3-diol

: 113331-86-5, 113428-36-7, 113428-37-8, 113428-41-4, 119238-85-6
(2ξ,4RS,6SR)-6-phenyltetrahydropyran-2,4-diol

Conditions

Conditions	Yield
With iron(II) sulfate In water; acetonitrile at 0℃; for 0.5h; Product distribution; Mechanism;	A 45% B 39% C 6% D 10% E n/a F n/a

...Expand

: 63942-75-6
PGH2 methyl ester

A: 542-78-9
Malondialdehyde

B: 79171-56-5
(5Z,8E,10E,12S)-12-hydroxy-5,8,10-heptadecatrienoic acid methyl ester

Conditions

Conditions	Yield
With tris(triphenylphosphine)ruthenium(II) chloride In dichloromethane at 19℃; for 4h;	A 41% B n/a
With tris(triphenylphosphine)ruthenium(II) chloride In dichloromethane at 19℃; for 4h;
With tris(triphenylphosphine)ruthenium(II) chloride In dichloromethane at 19℃; for 4h; Product distribution; ruthenium(II) catalyzed reaction of 1,4-endoperoxide;

: 279-35-6
1,3-epiperoxycyclopentane

A: 542-78-9
Malondialdehyde

B: 65842-25-3
3-oxiranepropanal

C: 74-85-1
ethene

D: 16326-97-9
cis-cyclopentane-1,3-diol

E: 26831-63-0
rac-3-hydroxycyclopentanone

Conditions

Conditions	Yield
With tris(triphenylphosphine)ruthenium(II) chloride In dichloromethane-d2 at 0℃; for 0.25h; Product distribution; ruthenium(II) catalyzed reactions of 1,4-endoperoxide;	A 16% B 38% C 31% D 9% E 1%

...Expand

: 113331-81-0, 113331-84-3, 114738-36-2
(1R*,4R*,5S*)-5-phenyl-2,3-dioxabicyclo<2.2.1>heptane

A: 292638-84-7
styrene

B: 542-78-9
Malondialdehyde

: 113331-87-6
(3RS,4SR)-3-hydroxy-4-phenyl-1-cyclopentanone

: 113331-88-7, 120708-35-2, 120708-36-3
(3SR,4SR)-4,5-epoxy-3-phenyl-1-pentanal

Conditions

Conditions	Yield
With iron(II) sulfate In chloroform for 0.5h; Yield given;	A 45 % Chromat. B n/a C 6% D 10%
With iron(II) sulfate In acetonitrile for 30h;	A 45 % Chromat. B n/a C 6% D 10%

...Expand

: 113331-81-0, 113331-84-3, 114738-36-2
(1R*,4R*,5S*)-5-phenyl-2,3-dioxabicyclo<2.2.1>heptane

A: 292638-84-7
styrene

B: 542-78-9
Malondialdehyde

: 113331-87-6
(3RS,4SR)-3-hydroxy-4-phenyl-1-cyclopentanone

: 113331-88-7, 120708-35-2, 120708-36-3
(3SR,4SR)-4,5-epoxy-3-phenyl-1-pentanal

: 113331-85-4, 114817-51-5, 114817-54-8, 114817-56-0, 120708-38-5
(1R*,3R*,4S*)-4-phenylcyclopentane-1,3-diol

F: 119238-85-6
6-Phenyl-tetrahydro-pyran-2,4-diol

Conditions

Conditions	Yield
With iron(II) sulfate In acetonitrile for 0.5h; Product distribution; further electron transfer reag.; var. solv. and time;	A 45 % Chromat. B n/a C 6% D 10% E 1% F n/a

...Expand

: 122-31-6
malondialdehyde bis(diethyl acetal)

: 542-78-9
Malondialdehyde

Conditions

Conditions	Yield
With hydrogenchloride
With hydrogenchloride
With hydrogenchloride In water at 40℃; for 0.666667h;

: 927-63-9
3-dimethylaminoacrolein

: 542-78-9
Malondialdehyde

Conditions

Conditions	Yield
With sodium hydroxide

: 16545-68-9
cyclopropanol

: 542-78-9
Malondialdehyde

Conditions

Conditions	Yield
With chromium(VI) oxide at 25℃; Rate constant;

: 133-99-3, 490-37-9, 2152-98-9, 4482-75-1, 5965-66-2, 13299-27-9, 13360-52-6, 14641-93-1, 15548-43-3, 16462-44-5, 16984-36-4, 16984-38-6, 20869-27-6, 22688-72-8, 27452-49-9, 29276-55-9, 30608-12-9, 34481-13-5, 37169-60-1, 37169-64-5, 64234-01-1, 64234-02-2, 75281-88-8, 80446-85-1, 84413-57-0, 92344-56-4, 93221-87-5, 93301-77-0, 94799-29-8, 100427-98-3, 100428-00-0, 101312-82-7, 102046-24-2, 102046-25-3, 109432-00-0, 109432-02-2, 109432-04-4, 109432-08-8, 135268-49-4, 138231-26-2, 140461-59-2, 145414-22-8, 145414-26-2, 146339-75-5, 146339-76-6, 149116-55-2
Lactose

: 542-78-9
Malondialdehyde

Conditions

Conditions	Yield
In water for 2h; pH=12, ultrasound; var.: pH=(7; 8; 9; 10; 11), time, presence of air;

Downstream Products

30545-31-4

25299-35-8

275-02-5

109-12-6

13438-65-8

127-74-2

141-82-2

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Consensus Reports

Consensus of Propanedial (542-78-9):
IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(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 . 36 ,1985,p. 163.(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) . EPA Genetic Toxicology Program.

Specification

Malondialdehyde is the organic compound with the formula CH₂(CHO)₂. With the CAS NO.542-78-9, it is also called propanedial; 1,3-Propanedione; 3-Oxopropanal; Malonyl dialdehyde. Malondialdehyde is a highly reactive compound that is not typically observed in pure form. Malondialdehyde is generated from reactive oxygen species (ROS), and as such is assayed in vivo as a bio-marker of oxidative stress.

Physical properties about Malondialdehyde are: (1)ACD/LogP: -0.987; (2)ACD/LogD (pH 5.5): -2.05; (3)ACD/LogD (pH 7.4): -3.35; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.367; (11)Molar Refractivity: 16.321 cm³; (12)Molar Volume: 72.693 cm³; (13)Polarizability: 6.47 10-24cm³; (14)Surface Tension: 29.3999996185303 dyne/cm; (15)Density: 0.991 g/cm³; (16)Flash Point: 28.881 °C; (17)Enthalpy of Vaporization: 34.713 kJ/mol; (18)Boiling Point: 108.332 °C at 760 mmHg; (19)Vapour Pressure: 26.0349998474121 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2;
(2)InChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N;
(3)SmilesC(C=O)C=O;

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	606mg/kg (606mg/kg)		Acta Universitatis Ouluensis, Series D: Medica. Vol. 55, Pg. 3, 1980.
rat	LD50	oral	632mg/kg (632mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: CYANOSIS BEHAVIORAL: MUSCLE WEAKNESS	Toxicology and Applied Pharmacology. Vol. 7, Pg. 826, 1965.