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CAS Number: 2689-68-1
methyl 4-oxotetrahydrothiophene-3-carboxylate

Structure

methyl 4-oxotetrahydrothiophene-3-carboxylate
Name: methyl 4-oxotetrahydrothiophene-3-carboxylate
Synonyms:
General Information
Product Number: 2689681
CAS Registry Number: 2689-68-1
Name:
3-​Thiophenecarboxylic acid, tetrahydro-​4-​oxo-​, methyl ester
4-​Carbomethoxy-​2,​3,​4,​5-​tetrahydro-​3-​thiophenone; 4-​Carbomethoxy-​3-​thiophanone; 4-​Oxotetrahydrothiophe​ne-​3-​carboxylic acid methyl ester; Methyl 4-​oxo-​2,​3,​4,​5-​tetrahydrothiophene-​3-​carboxylate; Methyl 4-​oxotetrahydrothienyl​-​3-​carboxylate; Methyl 4-​oxotetrahydrothiophe​ne-​3-​carboxylate; Methyl tetrahydro-​4-​oxo-​3-​thiophenecarboxylate; NSC 127560; Tetrahydro-​4-​oxo-​3-​thiophenecarboxylic acid methyl ester 
Deleted CAS Registry Numbers: 99328-​39-​9
 
Chemical Formula: C6H8O3S
Exact Mass: 160.02
Molecular Weight: 160.19
m/z: 160.02 (100.0%), 161.02 (7.4%), 162.02 (5.2%)
Elemental Analysis: C, 44.99; H, 5.03; O, 29.96; S, 20.02
 
InChI: InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3
InChIKey: LEAKUJFYXNILRB-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1CSCC1=O
 
Thermal Properties Value Condition Note
Boiling Point 128.5-129.5 °C Press: 20 Torr (1)CAS
Boiling Point 128.5 °C Press: 20 Torr (2)CAS
Boiling Point 128.5 °C Press: 20 Torr (3)CAS
Boiling Point 127-130 °C Press: 20 Torr (4)CAS
Boiling Point 109 °C Press: 4 Torr (2)CAS
Boiling Point 106-120 °C Press: 6 Torr (2)CAS

Specification

98%

References
  1. (1) Woodward, R. B.; Journal of the American Chemical Society 1944, V66, P849-50 CAPLUS
  2. (2) Woodward, R. B.; Journal of the American Chemical Society 1946, V68, P2229-35 CAPLUS
  3. (3) Thompson, R. B.; Industrial and Engineering Chemistry 1951, V43, P1638-41 CAPLUS
  4. (4) Kolchin, V. E.; Zhurnal Obshchei Khimii 1962, V32, P3731-4 CAPLUS
  5. (5) Struharik, M.; Chemical Papers 1986, V40(5), P639-48 CAPLUS
  6. (6) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  7. (7) Liu, Hsing Jang; Canadian Journal of Chemistry 1982, V60(4), P437-9 CAPLUS
  8. (8) Liu, Xinyong; Zhongguo Yaowu Huaxue Zazhi 2003, V13(1), P21-24, 43 CAPLUS
  9. (9) Shepherd, Robin Gerald; EP 344983 A1 1989 CAPLUS
  10. (10) Rossy, Phillip A.; Journal of Organic Chemistry 1980, V45(4), P617-20 CAPLUS
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