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Acetaldehyde

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Acetaldehyde

EINECS 200-836-8
CAS No. 75-07-0 Density 0.748 g/cm3
Solubility > 500 g/L (20 °C) in water Melting Point -123 °C
Formula C2H4O Boiling Point 18.588 °C at 760 mmHg
Molecular Weight 44.05 Flash Point
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 Molecular Structure of 75-07-0 (Acetaldehyde) Hazard Symbols HighlyF+, HarmfulXn, FlammableF, ToxicT
Synonyms

Aceticaldehyde;Ethanal;Ethyl aldehyde;NSC 7594;

 

Acetaldehyde History

Acetaldehyde was first prepared by Scheele in 1774, by the action of manganese dioxide (MnO2) and sulfuric acid (H2SO4) on ethyl alcohol (ethanol, CH3CH2OH).
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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