Methyl 4-acetylbenzoate

C10H10O3CAS 3609-53-8178.19 g/mol

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OOO
EsterKetone

Properties

Molecular formula
C10H10O3
Molar mass
178.19 g/mol
Exact mass
178.0630 Da
logP
1.68Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3609-53-8
SMILES
CC(=O)C1=CC=C(C=C1)C(=O)OC
InChIKey
QNTSFZXGLAHYLC-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3

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Names and synonyms

1 names
  • Methyl p-acetylbenzoate

Reactions

Work with Methyl 4-acetylbenzoate

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

Dimethyl terephthalate120-61-675 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-567 % similar 1,4-Diacetylbenzene1009-61-663 % similar Methyl p-toluate99-75-262 % similar Methyl benzoate93-58-361 % similar Methyl 4-chlorobenzoate1126-46-160 % similar Methyl anisate121-98-260 % similar Methyl 5-acetylsalicylate16475-90-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

trans-2-Methoxycinnamic acid1011-54-7 1-[4-(Acetyloxy)phenyl]ethanone13031-43-1 Ethyl benzoylformate1603-79-8 3-Methoxycinnamic acid17570-26-2 5-(2-Furyl)cyclohexane-1,3-dione1774-11-4 Methyl 4-hydroxycinnamate19367-38-5 3-Benzoylpropionic acid2051-95-8 2-(Acetyloxy)-1-phenylethanone2243-35-8

Elsewhere

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