chempirical

4,6-Dimethylisophthalic acid

C10H10O4CAS 2790-09-2194.19 g/mol

Open in Covalent MOL file
OOHOOH
Carboxylic acid

Properties

Molecular formula
C10H10O4
Molar mass
194.19 g/mol
Exact mass
194.0579 Da
logP
1.70Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

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
2790-09-2
SMILES
CC1=CC(=C(C=C1C(=O)O)C(=O)O)C
InChIKey
HAYIPGIFANTODX-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)

Weigh it out

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Work with 4,6-Dimethylisophthalic 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

2,4,5-Trimethylbenzoic acid528-90-587 % similar 2,5-Dimethylterephthalic acid6051-66-786 % similar 4,5-Difluoro-2-methylbenzoic acid183237-86-768 % similar Pyromellitic acid89-05-464 % similar 2-Methyl-1,4-benzenedicarboxylic acid5156-01-462 % similar 2,5-Dimethylbenzoic acid610-72-062 % similar 2,4-Dimethylbenzoic acid611-01-862 % similar 5-Iodo-2-methylbenzoic acid54811-38-060 % similar

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

Same formula

1,3-Dihydroxybenzene diacetate108-58-7 Ferulic acid1135-24-6 1,4-Diacetoxybenzene1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Methyl 5-acetylsalicylate16475-90-4 3-Acetoxy-O-toluic acid168899-58-9

Elsewhere

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