Basic information
- CAS
6307-98-8- Standard SMILES
CC1=CC(=O)OC1CC(=O)O- InChIKey
GXEVIPDDAUJTCF-UHFFFAOYSA-N- Molecular formula
- C7H8O4
- Average molar mass
- 156.14 g/mol
- Monoisotopic mass
- 156.04225873
Overview
4-carboxymethyl-3-methylbut-2-en-1,4-olide is a 5-oxo-2-furylacetic acid having a 3-methyl substituent. It is a conjugate acid of a 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-).
Names & identifiers
- Preferred name
- 4-Carboxymethyl-3-methylbut-2-en-1,4-olide
- IUPAC
- 2-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid
- English name
- 2-Furanacetic acid, 2,5-dihydro-3-methyl-5-oxo-
- Molecular formula
- C7H8O4
- Molecular weight
- 156.14
Names & synonyms
3-Methylmuconolactone4-Carboxymethyl-3-methylbut-2-en-1,4-olide(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acidCHEBI:16754RefChem:9124166307-98-82-(3-methyl-5-oxo-2H-furan-2-yl)acetic acid5-carboxymethyl-4-methylfuran-2(5H)-one2-Furanacetic acid, 2,5-dihydro-3-methyl-5-oxo-2-Furanacetic acid,5-dihydro-3-methyl-5-oxo-NSC 43335NSC 48102
Show more names
SCHEMBL12189516NSC43335NSC48102NSC-43335NSC-481024-carboxymethyl-3-methyl-but-2-ene-4-olideC04558(3-methyl-5-oxo-2,5-dihydro-2-furanyl)acetic acid
Database identifiers
- CAS
6307-98-8- PubChem CID
- 97808
- ChEBI
CHEBI:16754- Nikkaji
- J971.109K
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 129 · 129-130 °C
- Boiling point
- 410.2 · 410.2±18.0 °C(Predicted)
- Density
- 1.304 · 1.304±0.06 g/cm3(Predicted)
- pka
- 3.8 · 3.80±0.10(Predicted)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Additional notes
DefinitionChEBI: 4-carboxymethyl-3-methylbut-2-en-1,4-olide is a 5-oxo-2-furylacetic acid having a 3-methyl substituent. It is a conjugate acid of a 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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