chempirical

Isopropylparaben

C10H12O3CAS 4191-73-5180.20 g/mol

Open in Covalent MOL file
OOOH
EsterPhenol

Properties

Molecular formula
C10H12O3
Molar mass
180.20 g/mol
Exact mass
180.0786 Da
logP
1.96Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
4191-73-5
SMILES
CC(C)OC(=O)c1ccc(O)cc1
InChIKey
CMHMMKSPYOOVGI-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3

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Names and synonyms

6 names
  • Benzoic acid, 4-hydroxy-, 1-methylethyl ester
  • Benzoic acid, p-hydroxy-, isopropyl ester
  • p-Hydroxybenzoic acid isopropyl ester
  • Isopropyl p-hydroxybenzoate
  • Isopropyl 4-hydroxybenzoate
  • 4-Hydroxybenzoic acid isopropyl ester

Work with Isopropylparaben

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

Isopropyl benzoate939-48-065 % similar Methylparaben99-76-359 % similar Isobutylparaben4247-02-358 % similar Ethylparaben120-47-854 % similar 1,1-Dimethylethyl 4-hydroxybenzoate25804-49-354 % similar Diisopropyl phthalate605-45-852 % similar Isopropyl salicylate607-85-251 % similar Propylparaben94-13-351 % similar

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

Same formula

(R)-(+)-2-Benzyloxypropionic acid100836-85-9 Anisyl acetate104-21-2 3-(3-Methoxyphenyl)propionic acid10516-71-9 (-)-Ethyl mandelate10606-72-1 3-Ethoxy-4-methoxybenzaldehyde1131-52-8 3,4-Dimethoxyacetophenone1131-62-0 2′,5′-Dimethoxyacetophenone1201-38-3 4-Ethoxy-3-methoxybenzaldehyde120-25-2

Elsewhere

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