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CAS No.: | 123-73-9 |
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Name: | Crotonaldehyde |
Article Data: | 476 |
Molecular Structure: | |
Formula: | C4H6O |
Molecular Weight: | 70.091 |
Synonyms: | 2-Butenal,(E)-;Crotonaldehyde, (E)- (8CI);(2E)-2-Butenal;(E)-2-Butenal;(E)-Crotonaldehyde;2(E)-Butenal;Topanel CA;trans-2-Buten-1-al;trans-2-Butenal;trans-Crotonal;trans-Crotonaldehyde; |
EINECS: | 204-647-1 |
Density: | 0.819 g/cm3 |
Melting Point: | - 76 °C(lit.) |
Boiling Point: | 104 °C at 760 mmHg |
Flash Point: | 4.6 °C |
Solubility: | 150 g/L (20 ºC) |
Appearance: | clear liquid |
Hazard Symbols: | F,T+,N |
Risk Codes: | 11-24/25-26-37/38-41-48/22-50-68 |
Safety: | 26-28-36/37/39-45-61-28A |
Transport Information: | UN 1143 6.1/PG 1 |
PSA: | 17.07000 |
LogP: | 0.76140 |
(E)-2-(prop-1-en-1-yl)-1,3-dioxolane
trans-Crotonaldehyde
Conditions | Yield |
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With cerium triflate In nitromethane; water at 20℃; for 0.5h; | 99% |
Conditions | Yield |
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With lithium phosphate In hexane at 310℃; Isomerization; | 98.9% |
Conditions | Yield |
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With N-chloro-N-(benzenesulfonyl)benzenesulfonamide In chloroform at 20 - 25℃; for 0.166667h; Inert atmosphere; chemoselective reaction; | 97% |
With bis(cyclopentadienyl)dihydrozirconium; benzaldehyde In toluene at 110℃; for 8h; | 92% |
With [2,2]bipyridinyl; 2,2,6,6-tetramethyl-piperidine-N-oxyl; potassium tert-butylate; copper(ll) bromide In water; acetonitrile at 20℃; for 5h; | 91% |
Conditions | Yield |
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tetra-n-heptylammonium iodide; tributyltin iodide In para-xylene at 109 - 117℃; for 0.75h; | A 96.1% B n/a C n/a |
Conditions | Yield |
---|---|
With lithium phosphate In hexane at 300℃; Product distribution; Further Variations:; Temperatures; various substrate concentration; Isomerization; | A 92% B 3.3% |
With lithium phosphate In hexane at 300℃; Isomerization; | A 92% B 3.3% |
2'-Deoxyguanosine
acetaldehyde
A
trans-Crotonaldehyde
B
8-hydroxy-3-(4-hydroxy-5-hydroxymethyl-tetra-hydrofuran-2-yl)-6-methyl-5,6,7,8-tetrahydro-3H-1,3,4,5,8a-pentaaza-cyclopenta[b]naphthalen-9-one
Conditions | Yield |
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With L-arginine In phosphate buffer at 37℃; for 8h; pH=8.0; Michael addition; | A n/a B 92% |
Conditions | Yield |
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oxonium In water at 25℃; Rate constant; ketonization; variation of pH; | A 90.1% B n/a |
trans-1,1,-diacetoxy-2-butene
trans-Crotonaldehyde
Conditions | Yield |
---|---|
With N,N'-dibromo-N,N'-(1,2-ethanediyl)bis(p-toluenesulfonamide); water at 20℃; for 0.0666667h; solid-phase reaction; | 90% |
5-Brom-2-trans-penten-1-ol
trans-Crotonaldehyde
Conditions | Yield |
---|---|
With pyridinium chlorochromate In dichloromethane for 1.5h; | 89% |
Conditions | Yield |
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dodecanyltriphenylphosphonium iodide; tributyltin iodide In para-xylene at 110 - 119℃; for 0.883333h; | A 87.2% B n/a |
tetra-n-butylphosphonium iodide; tributyltin iodide In 1,2-dichloro-benzene at 130℃; for 0.25h; | A 86.1% B n/a |
The 2-Butenal, (2E)-, with the CAS registry number 123-73-9 and EINECS registry number 204-647-1, has the systematic name of (2E)-but-2-enal. It is a kind of clear liquid, and belongs to the following product categories: Pharmaceutical Intermediates; Aldehydes; C1 to C6; Carbonyl Compounds. The molecular formula of the chemical is C4H6O. What's more, it is always used as a chemical intermediate in a variety of industrial processes (surfactants, textiles, paper, fuels, insecticides, leather tanning, etc.).
The physical properties of 2-Butenal, (2E)- are as followings: (1)ACD/LogP: 0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): 0.51; (5)ACD/BCF (pH 5.5): 1.45; (6)ACD/BCF (pH 7.4): 1.45; (7)ACD/KOC (pH 5.5): 45.3; (8)ACD/KOC (pH 7.4): 45.3; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.402; (14)Molar Refractivity: 20.82 cm3; (15)Molar Volume: 85.4 cm3; (16)Polarizability: 8.25×10-24cm3; (17)Surface Tension: 23 dyne/cm; (18)Density: 0.819 g/cm3; (19)Flash Point: 4.6 °C; (20)Enthalpy of Vaporization: 34.31 kJ/mol; (21)Boiling Point: 104 °C at 760 mmHg; (22)Vapour Pressure: 31.4 mmHg at 25°C.
Preparation and uses of 2-Butenal, (2E)-: This chemical can be prepared by acetaldehyde. First, acetaldehyde becomes aldol by catalyzing with anion exchange resin or alkali. Then, after dehydration-condensation reaction with the catylyst diluted acid and heating, you can get the product. Wha's more, it is a kind of synthetic organic materials, and always used to produce butyraldehyde, butanol and so on.
You should be cautious while dealing with this chemical. It is a kind of highly flammble chemical, and toxic in contact with skin and if swallowed. It also irritates to respiratory system and skin, and has risk of serious damage to eyes and aquatic organisms. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); Avoid release to the environment. Refer to special instructions safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/C=C/C
(2)InChI: InChI=1/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
(3)InChIKey: MLUCVPSAIODCQM-NSCUHMNNBQ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LDLo | subcutaneous | 568mg/kg (568mg/kg) | Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 18, Pg. 218, 1884. | |
guinea pig | LDLo | subcutaneous | 1331mg/kg (1331mg/kg) | Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 18, Pg. 218, 1884. | |
human | TCLo | inhalation | 12mg/m3/10M (12mg/m3) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | JAMA, Journal of the American Medical Association. Vol. 165, Pg. 1908, 1957. |
mouse | LC50 | inhalation | 1510mg/m3/2H (1510mg/m3) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: ATAXIA BEHAVIORAL: EXCITEMENT | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 6(9), Pg. 34, 1962. |
mouse | LD50 | intraperitoneal | 160mg/kg (160mg/kg) | Personal Communication from H. Zollner, Institut fur Biochemie, Der Universitat, Gras, Oct. 23, 1975Vol. 23OCT1975, | |
mouse | LD50 | oral | 240mg/kg (240mg/kg) | Biochemical Journal. Vol. 34, Pg. 1196, 1940. | |
mouse | LD50 | subcutaneous | 160mg/kg (160mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950. |
rabbit | LD50 | skin | 380mg/kg (380mg/kg) | Union Carbide Data Sheet. Vol. 4/21/1967, | |
rat | LC50 | inhalation | 4000mg/m3/30M (4000mg/m3) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950. |
rat | LD50 | subcutaneous | 140mg/kg (140mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Acta Pharmacologica et Toxicologica. Vol. 6, Pg. 299, 1950. |