chempirical

2,5-Diacetoxytoluene

C11H12O4CAS 717-27-1208.21 g/mol

Open in Covalent MOL file
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Ester

Properties

Molecular formula
C11H12O4
Molar mass
208.21 g/mol
Exact mass
208.0736 Da
logP
1.85Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
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
717-27-1
SMILES
CC1=C(C=CC(=C1)OC(=O)C)OC(=O)C
InChIKey
KUZVIVNLNXNLAQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-6H,1-3H3

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Work with 2,5-Diacetoxytoluene

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

1,2,4-Triacetoxybenzene613-03-671 % similar 2-Methylphenyl acetate533-18-661 % similar 2,6-Naphthalenediol diacetate22426-47-759 % similar 1,4-Diacetoxybenzene1205-91-059 % similar 1,3-Dihydroxybenzene diacetate108-58-756 % similar 4-Methylphenyl acetate140-39-655 % similar 4,4'-Diacetoxybiphenyl32604-29-853 % similar 3-Methylphenyl acetate122-46-353 % similar

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

Same formula

Ethyl caffeate102-37-4 3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-9 Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8 3,4-Dimethoxycinnamic acid14737-89-4 2',5'-Dimethoxycinnamic acid161282-95-7 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one16135-41-4 (2E)-3-(2,4-Dimethoxyphenyl)-2-propenoic acid16909-09-4 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-8

Elsewhere

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