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CAS Number: 13669-10-8
ethyl 3-oxo-3-(thiophen-2-yl)propanoate

Structure

ethyl 3-oxo-3-(thiophen-2-yl)propanoate
Name: ethyl 3-oxo-3-(thiophen-2-yl)propanoate
Synonyms:
General Information
Product Number: 13669108
CAS Registry Number: 13669-10-8
Name:
        2-​Thiophenepropanoic acid, β-​oxo-​, ethyl ester
        2-​Thiophenepropionic acid, β-​oxo-​, ethyl ester (6CI,​8CI); 3-​Oxo-​3-​(2-​thienyl)​propionic acid ethyl ester; 3-​Oxo-​3-​(thiophen-​2-​yl)​propionic acid ethyl ester; 3-​Thien-​2-​yl-​3-​oxopropionic acid ethyl ester; Ethyl (thiophene-​2-​carbonyl)​acetate; Ethyl 2-​(thiophen-​2-​oyl)​acetate; Ethyl 2-​[(thien-​2-​yl)​carbonyl]​acetate; Ethyl 3-​(2-​thienyl)​-​3-​oxopropanoate; Ethyl 3-​oxo-​3-​(2-​thienyl)​propanoate; Ethyl 3-​oxo-​3-​(2-​thienyl)​propionate; Ethyl 3-​oxo-​3-​(thiophen-​2-​yl)​propionate; Ethyl α-​thienoylacetate; NSC 80416 
 
Chemical Formula: C9H10O3S
Exact Mass: 198.04
Molecular Weight: 198.24
m/z: 198.04 (100.0%), 199.04 (10.0%), 200.03 (4.5%), 200.04 (1.1%)
Elemental Analysis: C, 54.53; H, 5.08; O, 24.21; S, 16.17
 
InChI: InChI=1S/C9H10O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5H,2,6H2,1H3
InChIKey: VKSDKUXHVLZDHO-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)CC(=O)C1=CC=CS1
 
Thermal Properties Value Condition Note
Boiling Point 140-143 °C Press: 4 Torr (1)CAS
Boiling Point 135-140 °C Press: 3-4 Torr (2)CAS
Boiling Point 130 °C Press: 0.3 Torr (3)CAS
Boiling Point 129-131 °C Press: 2 Torr (4)CAS
Boiling Point 128-134 °C Press: 2 Torr (5)CAS
 

Specification

98%

References
  1. (1) Vul'fson, N. S.; Zhurnal Obshchei Khimii 1960, V30, P3425-30 CAPLUS
  2. (2) Lozac'h, Noel; Compt. rend. 1952, V234, P1891-3 CAPLUS
  3. (3) White, James D.; Journal of Medicinal Chemistry 2009, V52(19), P5872-5879 CAPLUS
  4. (4) Kooreman, H. J.; Recueil des Travaux Chimiques des Pays-Bas 1967, V86(1), P37-55 CAPLUS
  5. (5) Homeyer, August H.; US 2630437 1953 CAPLUS
  6. (6) BIORAD: Copyright Bio-Rad Laboratories. All Rights Reserved.
  7. (7) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  8. (8) BIORAD: Infrared spectral data from the Bio-Rad/Sadtler IR Data Collection was obtained from Bio-Rad Laboratories, Philadelphia, PA (US). Copyright © Bio-Rad Laboratories. All Rights Reserved.
  9. (9) Ferlin, Maria Grazia; Journal of Medicinal Chemistry 2005, V48(9), P3417-3427 CAPLUS
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