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CAS No.: | 2689-68-1 |
---|---|
Name: | METHYL 4-OXOTETRAHYDROTHIOPHENE-3-CARBOXYLATE |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C6H8O3S |
Molecular Weight: | 160.194 |
Synonyms: | 4-Carbomethoxy-2,3,4,5-tetrahydro-3-thiophenone;4-Carbomethoxy-3-thiophanone;4-Oxotetrahydrothiophene-3-carboxylic acid methylester;Methyl 4-oxo-2,3,4,5-tetrahydrothiophene-3-carboxylate;Methyl4-oxotetrahydrothienyl-3-carboxylate;Methyltetrahydro-4-oxo-3-thiophenecarboxylate;NSC 127560;Tetrahydro-4-oxo-3-thiophenecarboxylicacid methyl ester;Methyl 4-oxotetrahydrothiophene-3-carboxylate; |
EINECS: | 220-256-9 |
Density: | 1.31 g/cm3 |
Melting Point: | 37-38 °C |
Boiling Point: | 248.4 °C at 760 mmHg |
Flash Point: | 116.7 °C |
Appearance: | Slight yellow to yellow crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 68.67000 |
LogP: | 0.09150 |
methyl 4-oxotetrahydrothiophene-3-carboxylate
Conditions | Yield |
---|---|
With hydrogenchloride In water pH=Ca. 5; | 82% |
methyl 4-oxotetrahydrothiophene-3-carboxylate
Conditions | Yield |
---|---|
With lithium methanolate; acetic acid In methanol; hexane; water | 81% |
Conditions | Yield |
---|---|
With pyridine In toluene at 80℃; for 2.5h; | 80% |
With lithium methanolate In methanol; toluene at 70 - 110℃; | 53.7% |
Stage #1: dimethyl-3-thiaadipate With sodium methylate In tetrahydrofuran at 20℃; for 2.08333h; Reflux; Stage #2: With hydrogenchloride In tetrahydrofuran; water | 39% |
Methyl thioglycolate
acrylic acid methyl ester
A
methyl tetrahydrothiophen-3-one-2-carboxylate
B
methyl 4-oxotetrahydrothiophene-3-carboxylate
Conditions | Yield |
---|---|
With sodium hydride at -40℃; for 5h; | A 57% B 42% |
With sodium hydride at -40℃; for 5h; Product distribution; var.: temp.: 0 degC; | A 57% B 42% |
dimethyl-3-thiaadipate
A
methyl tetrahydrothiophen-3-one-2-carboxylate
B
methyl 4-oxotetrahydrothiophene-3-carboxylate
Conditions | Yield |
---|---|
With sodium methylate In methanol for 0.666667h; Heating / reflux; | A n/a B 54% |
With methanol; sodium for 0.666667h; Heating / reflux; | A n/a B 54% |
With sodium methylate In diethyl ether for 3h; Heating; | A 44% B 18% |
With lithium methanolate In toluene at 70 - 110℃; for 18.5h; | A n/a B 33% |
With sodium hydride In 1,2-dimethoxyethane at -40℃; Inert atmosphere; |
acrylic acid methyl ester
methyl 4-oxotetrahydrothiophene-3-carboxylate
Conditions | Yield |
---|---|
Stage #1: Methyl thioglycolate With sodium methylate In methanol at 20℃; for 3h; Stage #2: acrylic acid methyl ester In dimethyl sulfoxide at 0 - 20℃; for 18h; Michael addition; Dieckmann cyclization; Stage #3: With hydrogenchloride In water; dimethyl sulfoxide | 48% |
dimethyl thiodiglycolate
methyl 4-oxotetrahydrothiophene-3-carboxylate
Conditions | Yield |
---|---|
With sodium hydride In tetrahydrofuran; mineral oil for 5h; Reflux; | 35% |
A
methyl 4-oxotetrahydrothiophene-3-carboxylate
Conditions | Yield |
---|---|
With sodium; benzene |
methyl 4-oxotetrahydrothiophene-3-carboxylate
4-hydroxyimino-tetrahydro-thiophene-3-carboxylic acid methyl ester
Conditions | Yield |
---|---|
With hydroxylamine hydrochloride; barium carbonate In methanol Heating / reflux; | 98% |
With hydroxylamine hydrochloride; barium carbonate In methanol for 12h; Reflux; | 98% |
diazomethane
methyl 4-oxotetrahydrothiophene-3-carboxylate
methyl 2,5-dihydro-4-methoxythiophene-3-carboxylate
Conditions | Yield |
---|---|
97% |
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IUPAC Name: methyl 4-oxothiolane-3-carboxylate
Empirical Formula: C6H8O3S
Molecular Weight: 160.1909g/mol
EINECS: 220-256-9
Structure of 3-Thiophenecarboxylicacid, tetrahydro-4-oxo-, methyl ester (CAS NO.2689-68-1):
Index of Refraction: 1.528
Molar Refractivity: 37.69 cm3
Molar Volume: 122.3 cm3
Polarizability: 14.94×10-24cm3
Surface Tension: 47.8 dyne/cm
Density: 1.309 g/cm3
Flash Point: 116.7 °C
Enthalpy of Vaporization: 48.56 kJ/mol
Boiling Point: 248.4 °C at 760 mmHg
Vapour Pressure: 0.0243 mmHg at 25°C
Product Categories: Esters;Thiophenes & Benzothiophenes;Thiophenes & Benzothiophenes
Canonical SMILES: COC(=O)C1CSCC1=O
InChI: InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3
InChIKey: LEAKUJFYXNILRB-UHFFFAOYSA-N
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
Hazard Note: Irritant
3-Thiophenecarboxylicacid, tetrahydro-4-oxo-, methyl ester , its cas register number is 2689-68-1. It also can be called 4-Carbomethoxy-3-thiophanone ; EINECS 220-256-9 ; Methyl tetrahydro-4-oxo-3-thiophenecarboxylate ; NSC 127560 . 3-Thiophenecarboxylicacid, tetrahydro-4-oxo-, methyl ester (CAS NO.2689-68-1) is irritating to eyes, respiratory system and skin.