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Ethyl 3-methyl-4-oxocrotonate

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Name

Ethyl 3-methyl-4-oxocrotonate

EINECS 255-575-2
CAS No. 62054-49-3 Density 1.027 g/cm3
PSA 43.37000 LogP 0.69470
Solubility N/A Melting Point N/A
Formula C7H10O3 Boiling Point 216.7 °C at 760 mmHg
Molecular Weight 142.155 Flash Point 87.4 °C
Transport Information N/A Appearance N/A
Safety 23-24/25-36-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 62054-49-3 (Ethyl 3-methyl-4-oxocrotonate) Hazard Symbols IrritantXi
Synonyms

Ethyl trans-3-methyl-4-oxo-2-butenoate;Ethyl trans-gamma-oxosenecioate;ethyl trans-γ-oxosenecioate;Ethyl trans-γ-oxosenecioate, Ethyl trans-3-methyl-4-oxo-2-butenoate;

Article Data 18

Ethyl 3-methyl-4-oxocrotonate Synthetic route

65527-85-7

ethyl (E)-4-hydroxy-3-methyl-2-butenoate

62054-49-3

ethyl (E)-3-formyl-2-butenoate

Conditions
ConditionsYield
With manganese(IV) oxide In dichloromethane at 25℃; for 1h;92%
With manganese(IV) oxide In dichloromethane for 3h; Ambient temperature;79%
With manganese(IV) oxide; calcium sulfate In dichloromethane for 1h; Ambient temperature;72%
83803-81-0

ethyl (E/Z)-4,4-dimethoxy-3-methylbut-2-enoate

62054-49-3

ethyl (E)-3-formyl-2-butenoate

Conditions
ConditionsYield
With hydrogenchloride In dichloromethane for 1.5h;78%
With sulfuric acid In water70%
With hydrogenchloride In 1,4-dioxane for 4h; Ambient temperature;53%
65527-84-6

(E)-4,4-Dimethoxy-3-methyl-crotonsaeureaethylester

62054-49-3

ethyl (E)-3-formyl-2-butenoate

Conditions
ConditionsYield
With sodium acetate In water; acetic acid for 3.5h; Heating;69.8%
With hydrogenchloride In dichloromethane; water at 0℃; for 2h; Inert atmosphere;
51318-62-8

ethyl (E)-4-bromo-3-methyl-2-butenoate

62054-49-3

ethyl (E)-3-formyl-2-butenoate

Conditions
ConditionsYield
With sulfuric acid In water42%
49653-17-0

ethyl 2-ethoxyglycolate

123-38-6

propionaldehyde

62054-49-3

ethyl (E)-3-formyl-2-butenoate

Conditions
ConditionsYield
With dibutylamine
97361-72-3

3-Methyl-4--crotonsaeureethylester

62054-49-3

ethyl (E)-3-formyl-2-butenoate

Conditions
ConditionsYield
With sulfuric acid
4-hydroxy-3-methyl-trans(?)-crotonic acid ethyl ester

4-hydroxy-3-methyl-trans(?)-crotonic acid ethyl ester

62054-49-3

ethyl (E)-3-formyl-2-butenoate

Conditions
ConditionsYield
With manganese(IV) oxide; Petroleum ether
867-13-0

diethoxyphosphoryl-acetic acid ethyl ester

6342-56-9

Pyruvic aldehyde dimethyl acetal

62054-49-3

ethyl (E)-3-formyl-2-butenoate

Conditions
ConditionsYield
Stage #1: diethoxyphosphoryl-acetic acid ethyl ester; Pyruvic aldehyde dimethyl acetal With sodium hydride In N,N-dimethyl-formamide at 0℃; for 1h;
Stage #2: With hydrogenchloride; water In dichloromethane at 20℃; for 3h;
638-10-8

ethyl 3-methylbut-2-enoate

62054-49-3

ethyl (E)-3-formyl-2-butenoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 90 percent / SeO2 / aq. ethanol / 24 h / Heating
2: 72 percent / CaSO4, MnO2 / CH2Cl2 / 1 h / Ambient temperature
View Scheme
Multi-step reaction with 2 steps
1: N-bromosuccinimide, d'acide m-chloroperbenzoique / CCl4
2: 42 percent / H2SO4 / H2O
View Scheme
Multi-step reaction with 3 steps
1: Br2
2: (i) Py, (ii) /BRN= 607293/, NaOH
3: aq. H2SO4
View Scheme
344248-78-8

β,γ-epoxy-isovaleric acid ethyl ester

62054-49-3

ethyl (E)-3-formyl-2-butenoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hexamethylphosphoric amide / 2 h / Ambient temperature
2: 79 percent / activated MnO2 / CH2Cl2 / 3 h / Ambient temperature
View Scheme

Ethyl 3-methyl-4-oxocrotonate Specification

The CAS register number of Ethyl 3-methyl-4-oxocrotonate is 62054-49-3. It also can be called as ethyl trans-γ-oxosenecioate and the systematic name about this chemical is ethyl (2E)-3-methyl-4-oxobut-2-enoate. The molecular formula about this chemical is C7H10O3 and the molecular weight is 142.15.

Physical properties about Ethyl 3-methyl-4-oxocrotonate are: (1)ACD/LogP: 0.55; (2)ACD/LogD (pH 5.5): 0.55; (3)ACD/LogD (pH 7.4): 0.55; (4)ACD/BCF (pH 5.5): 1.54; (5)ACD/BCF (pH 7.4): 1.54; (6)ACD/KOC (pH 5.5): 47.48; (7)ACD/KOC (pH 7.4): 47.48; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 43.37 Å2; (11)Index of Refraction: 1.438; (12)Molar Refractivity: 36.34 cm3; (13)Molar Volume: 138.2 cm3; (14)Polarizability: 14.4x10-24cm3; (15)Surface Tension: 31.5 dyne/cm; (16)Density: 1.027 g/cm3; (17)Flash Point: 87.4 °C; (18)Enthalpy of Vaporization: 45.3 kJ/mol; (19)Boiling Point: 216.7 °C at 760 mmHg; (20)Vapour Pressure: 0.138 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It may cause inflammation to the skin or other mucous membranes. If you want to use this chemical, wear suitable protective clothing. When you are using it, do not breathe vapour and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\C(=C\C(=O)OCC)C
(2)InChI: InChI=1/C7H10O3/c1-3-10-7(9)4-6(2)5-8/h4-5H,3H2,1-2H3/b6-4+
(3)InChIKey: YLFXEUMFBVGYEL-GQCTYLIABJ
(4)Std. InChI: InChI=1S/C7H10O3/c1-3-10-7(9)4-6(2)5-8/h4-5H,3H2,1-2H3/b6-4+
(5)Std. InChIKey: YLFXEUMFBVGYEL-GQCTYLIASA-N

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