- Acetaldehyde
- ACETALDEHYDE AMMONIA
- Acetaldehyde benzyl ethyl acetal
- Acetaldehyde bis(2-methoxyethyl) acetal
- Acetaldehyde diphenethyl acetal
- Acetaldehyde linalyl ethyl acetal
- Acetaldehyde methylhydrazone
- Acetaldehyde sodium sulfite
- Acetaldehyde,2-(acetyloxy)-
- Acetaldehyde,2-(nonyloxy)-
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Cas Database |
| Name |
Acetaldehyde |
EINECS | 200-836-8 |
| CAS No. | 75-07-0 | Density | 0.748 g/cm3 |
| PSA | 17.07000 | LogP | 0.20520 |
| Solubility | > 500 g/L (20 °C) in water | Melting Point |
-123 °C |
| Formula | C2H4O | Boiling Point | 18.588 °C at 760 mmHg |
| Molecular Weight | 44.0532 | Flash Point | 133°F |
| Transport Information | UN 1198 3/PG 3 | Appearance | clear, colorless liquid |
| Safety | 36/37-33-16-26 | Risk Codes | 23/24/25-34-40-43-36/37-12-67-11-41-22-10 |
| Molecular Structure |
|
Hazard Symbols |
 F+,  Xn,  F,  T
|
| Synonyms |
Aceticaldehyde;Ethanal;Ethyl aldehyde;NSC 7594; |
Article Data | 3149 |
Acetaldehyde Synthetic route
| Conditions | Yield |
|---|---|
| With CuO2H at 45℃; for 4h; under 30W sonication; | 100% |
| With PQQTME; calcium perchlorate; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile Oxidation; | 100% |
| With oxygen; iron(III) perchlorate; ozone Kinetics; Reagent/catalyst; Concentration; | 100% |
| Conditions | Yield |
|---|---|
| With bis(benzonitrile)palladium(II) dichloride; py.Co(N,N'-bis(alicylidene-o-phenylene)diamino).NO2 In tetrahydrofuran at 50℃; under 760 Torr; for 0.916667h; | 100% |
| With bis(benzonitrile)palladium(II) dichloride; py.Co(N,N'-bis(alicylidene-o-phenylene)diamino).NO2 In tetrahydrofuran at 50℃; under 760 Torr; for 0.916667h; Product distribution; influence of Pd/Co ratio, solvent, further olefins; | 100% |
| With aluminum(III) sulfate; water at 350 - 360℃; |
| Conditions | Yield |
|---|---|
| With 1,3-dicyclohexylimidazolium-2-thiocarboxylate In tetrahydrofuran at 80℃; for 2h; Inert atmosphere; | A 100% B n/a |
| With lipase from Pseudomonas Cepacia In benzene at 35℃; other ω-substituted-1-alkanols, var. solvents; kinetic parameters of transesterification; |
- 16457-30-0
hydridopentacarbonylrhenium(I)
- 2206-26-0
[D3]acetonitrile
A
- 98688-79-0
(CO)5ReMn(CO)4(C(2)H3CN)
B
- 75-07-0
acetaldehyde
| Conditions | Yield |
|---|---|
| In [D3]acetonitrile MeMn(CO)5, CD3CN, and HRe(CO)5 were vac. transferred into an NMR tube, the tube was sealed, thawed, and rapidly placed in the instrument probe (ca. 30°C), reaction was complete within 35 min; followed by (1)H NMR, MeCHO was identified by (1)H NMR, (CO)5ReMn(CO)4(CD3CN) was isolated by preparative layer chromy. on SiO2 followed by recrystn. from CH2Cl2/hexanes (ca. 1:3) at -25°C; elem. anal.; | A 62% B 100% |
| Conditions | Yield |
|---|---|
| In [D3]acetonitrile MeMn(CO)5, H2Os(CO)4 (2:1 molar ratio), and CD3CN were sealed in a NMR tube under vac., the tube was thawed, reaction was complete in 70 min; monitored by (1)H NMR, yield of MeCHO was detd. by integration of the corresponding peak in the (1)H NMR spectrum, Mn2Os(CO)14 was identified by its IR and mass spectra; | A n/a B 100% |
| With carbon monoxide In tetrahydrofuran MeMn(CO)5 and H2Os(CO)4 (2:1 molar ratio) in THF were reacted overnightat room temp. (IR spectrum showed the presence of MeCHO), soln. was frozen, degassed, and CO (2 atm) admitted, reaction was stirred overnight at room temp.; product was isolated via preparative layer chromy.; | A 68% B n/a |
| With carbon monoxide In acetonitrile MeMn(CO)5, H2Os(CO)4 (2:1 molar ratio), and MeCN were reacted for 8 h at room temp., solvent was removed under vac., residue taken up in CH2Cl2, soln. was frozen, degassed, and CO (2 atm) admitted, reaction was stirred for 32 h in the dark at room temp.; product was isolated via preparative layer chromy.; | A 62% B n/a |
| Conditions | Yield |
|---|---|
| With potassium carbonate In water; dimethyl sulfoxide at 60℃; for 8h; High pressure; Green chemistry; | 99.9% |
| With tin(ll) chloride | |
| With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; triethylamine Quantum yield; Product distribution; Mechanism; Irradiation; further metal-complexes; |
- 108-05-4
vinyl acetate
- 4407-36-7
(2E)-3-phenyl-2-propen-1-ol
A
- 21040-45-9
Cinnamyl acetate
B
- 75-07-0
acetaldehyde
| Conditions | Yield |
|---|---|
| [(nBuSn)12(μ3-O)14(μ2-OH)6](2+)*2(2,5-Me2C6H3SO3(1-)) at 75℃; for 4.5h; | A 99% B n/a |
| Conditions | Yield |
|---|---|
| With Fe(3+) In ethanol; water Kinetics; byproducts: H(1+); excess of Fe(3+) in 1 M aq. EtOH at 24.8°C under N2 by controlled ionic strength; | A n/a B 99% |
| With Cu(2+) In ethanol; water Kinetics; byproducts: H(1+); excess of Cu(2+) in 1 M aq. EtOH at 24.8°C under N2 by controlled ionic strength; | A n/a B >99 |
| Conditions | Yield |
|---|---|
| With ethanol at 50℃; for 0.166667h; chemoselective reaction; | 98% |
| durch thermische Zersetzung; | |
| durch thermische Zersetzung; |
| Conditions | Yield |
|---|---|
| With carbon monoxide In diethyl ether Et2O soln. of Ni complex stirred under CO at -78°C for 0.2 h, warmed to room temp.; drying up; GLC anal.; | A n/a B 0% C 0% D 98% |
Acetaldehyde History
The formation of acetaldehyde by the addition of water to acetylene was observed by Kutscherow in 1881.
Acetaldehyde Specification
The Acetaldehyde, with the CAS registry number 75-07-0 and EINECS registry number 200-001-8, is a kind of colourless clear liquid with the molecular formula of C2H4O. It is one of the most important aldehydes, occurring widely in nature and being produced on a large scale industrially. Acetaldehyde can be found naturally in coffee, bread, and ripe fruit, and it is produced by plants as part of their normal metabolism.
The physical properties of Acetaldehyde are as followings: (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): 20.875; (5)ACD/KOC (pH 7.4): 20.875; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 17.07 Å2; (10)Index of Refraction: 1.315; (11)Molar Refractivity: 11.501 cm3; (12)Molar Volume: 58.868 cm3; (13)Polarizability: 4.56×10-24cm3; (14)Surface Tension: 17.618 dyne/cm; (15)Density: 0.748 g/cm3; (16)Enthalpy of Vaporization: 25.76 kJ/mol; (17)Boiling Point: 18.588 °C at 760 mmHg; (18)Vapour Pressure: 964.536 mmHg at 25°C.
Preparation: The main production method is the oxidation of ethylene via the Wacker process:
2CH2=CH2+O2 → 2CH3CHO
Uses: It is usually used as a precursor to acetic acid, but this application has declined because it can be made more efficiently from methanol by the Monsanto and Cativa processes. And in terms of condensation reactions, acetaldehyde is an important precursor to pyridine derivatives, pentaerythritol, and crotonaldehyde.
You should be cautious while dealing with this chemical. It is a kind of extremely flammable chemical which irritates to eyes and respiratory system. And there's limited evidence of a carcinogenic effect. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Wear suitable protective clothing and gloves; Take precautionary measures against static discharges.
You can still convert the following datas into molecular structure:
(1)SMILES: CC=O
(2)InChI: InChI=1/C2H4O/c1-2-3/h2H,1H3
(3)InChIKey: IKHGUXGNUITLKF-UHFFFAOYAB
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| frog | LDLo | intravenous | 800mg/kg (800mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 30, Pg. 429, 1927. |
| hamster | LC50 | inhalation | 17000ppm/4H (17000ppm) | Progress in Experimental Tumor Research. Vol. 24, Pg. 162, 1979. | |
| hamster | LD50 | intratracheal | 96mg/kg (96mg/kg) | Progress in Experimental Tumor Research. Vol. 24, Pg. 162, 1979. | |
| human | TCLo | inhalation | 134ppm/30M (134ppm) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | JAMA, Journal of the American Medical Association. Vol. 165, Pg. 1908, 1957. |
| mammal (species unspecified) | LC50 | inhalation | 20100mg/m3 (20100mg/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 19(7), Pg. 54, 1975. |
| mouse | LC50 | inhalation | 23gm/m3/4H (23000mg/m3) | Current Toxicology. Vol. 1, Pg. 47, 1993. | |
| mouse | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. Vol. 36, Pg. 101, 1985. | |
| mouse | LD50 | oral | 900mg/kg (900mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(11), Pg. 57, 1981. | |
| mouse | LD50 | subcutaneous | 560mg/kg (560mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC | Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950. |
| rabbit | LD50 | skin | 3540mg/kg (3540mg/kg) | Union Carbide Data Sheet. Vol. 12/13/1963, | |
| rabbit | LDLo | intravenous | 300mg/kg (300mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 30, Pg. 429, 1927. |
| rabbit | LDLo | subcutaneous | 1200mg/kg (1200mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 30, Pg. 429, 1927. |
| rat | LC50 | inhalation | 13300ppm/4H (13300ppm) | BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0534485, |
| rat | LD50 | oral | 661mg/kg (661mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Agents and Actions, A Swiss Journal of Pharmacology. Vol. 4, Pg. 125, 1974. |
| rat | LD50 | subcutaneous | 640mg/kg (640mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC | Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950. |
| rat | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Biological Chemistry. Vol. 152, Pg. 41, 1944. |
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