Basic information
- CAS
5942-96-1- Standard SMILES
CCOC(=O)c1ccc(=O)oc1- InChIKey
HXIHISRWARGVBG-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225873
Names & identifiers
- Preferred name
- Ethyl coumalate
- IUPAC
- ethyl 6-oxopyran-3-carboxylate
- English name
- Ethyl 2-oxo-2H-pyran-5-carboxylate
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
Ethyl coumalateethyl 2-oxo-2H-pyran-5-carboxylate5942-96-1Coumalic acid, ethyl esterNSC-407490Coumalic acid ethyl ester [MI]M89WUK45OA2H-Pyran-5-carboxylic acid, 2-oxo-, ethyl esterethyl 6-oxopyran-3-carboxylateUNII-M89WUK45OAHXIHISRWARGVBG-UHFFFAOYSA-DTXSID50208150
Show more names
ethyl2-oxo-2H-pyran-5-carboxylateNSC4074902H-Pyran-5-carboxylic acid, ethyl ester6-oxo-pyran-3-carboxylic acid ethyl esterQ27283626InChI=1/C8H8O4/c1-2-11-8(10)6-3-4-7(9)12-5-6/h3-5H,2H2,1H3
Database identifiers
- CAS
5942-96-1- PubChem CID
- 348254
- DTXSID
DTXSID50208150- UNII
- M89WUK45OA
- Nikkaji
- J993.645I
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Melting point
- 36 °C · 36 °C
- Boiling point
- 140 · 140-142 °C(Press: 12 Torr)
- Density
- 1.267 · 1.267±0.06 g/cm3(Predicted)
- FDA UNII
- 89 WUK45OA · M89WUK45OA
Chemistry & industry
Suppliers5 total
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
郑州盖科科技有限公司0371-63336364 17344886665 · [email protected]
河南沁朋科技有限公司微信：18839185240; 15737400781 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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