chempirical

4,5-Dimethylfuran-2-carboxylic acid

C7H8O3CAS 89639-83-8140.14 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acid

Properties

Molecular formula
C7H8O3
Molar mass
140.14 g/mol
Exact mass
140.0473 Da
logP
1.59Crippen estimate
Polar surface area
50.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
89639-83-8
SMILES
CC1=C(OC(=C1)C(=O)O)C
InChIKey
BNVXYXRSJIWWDX-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)

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Names and synonyms

1 names
  • 4,5-Dimethyl-2-furoic acid

Work with 4,5-Dimethylfuran-2-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Chelidonic acid99-32-150 % similar 2,5-Dimethyl-3-furancarboxylic acid636-44-249 % similar 2,5-Dimethylterephthalic acid6051-66-748 % similar 5-Methyl-2-furoic acid1917-15-347 % similar 4,6-Dimethylisophthalic acid2790-09-247 % similar 2,5-Furandicarboxylic acid3238-40-247 % similar 3-Methyl-5-isoxazolecarboxylic acid4857-42-546 % similar Chelidonic acid monohydrate6003-94-746 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 2-furoate1335-40-6 5-Methoxyresorcinol2174-64-3 Methyl 5-methyl-2-furancarboxylate2527-96-0 3,5-Dihydroxybenzyl alcohol29654-55-5 Rel-(3aR,6aS)-Tetrahydro-1H-cyclopenta[c]furan-1,3(3aH)-dione35878-28-5 2-Acetyl-1,3-cyclopentanedione3859-39-0 3,4-Dihydroxybenzyl alcohol3897-89-0 Ethyl maltol4940-11-8

Elsewhere

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