chempirical

1-(2,3,4,5,6-Pentamethylphenyl)ethanone

C13H18OCAS 2040-01-9190.29 g/mol

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O
Ketone

Properties

Molecular formula
C13H18O
Molar mass
190.29 g/mol
Exact mass
190.1358 Da
Melting point
241.7 °C
Boiling point
144–145 °C (at 8 Torr)
logP
3.43Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
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
2040-01-9
SMILES
CC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIKey
CTTYWXDVWGKHKJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O/c1-7-8(2)10(4)13(12(6)14)11(5)9(7)3/h1-6H3

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Names and synonyms

10 names
  • Ethanone, 1-(2,3,4,5,6-pentamethylphenyl)-
  • Acetophenone, 2′,3′,4′,5′,6′-pentamethyl-
  • Ethanone, 1-(pentamethylphenyl)-
  • Acetophenone, 2,3,4,5,6-pentamethyl-
  • 2′,3′,4′,5′,6′-Pentamethylacetophenone
  • Acetylpentamethylbenzene
  • Methyl 2,3,4,5,6-pentamethylphenyl ketone
  • 2,3,4,5,6-Pentamethylacetophenone
  • 1-(Pentamethylphenyl)ethan-1-one
  • 1-(2,3,4,5,6-Pentamethylphenyl)ethan-1-one

Work with 1-(2,3,4,5,6-Pentamethylphenyl)ethanone

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′,3′,4′,5′,6′-Pentafluoroacetophenone652-29-946 % similar 2′,4′,6′-Trimethylacetophenone1667-01-244 % similar 2′,4′,6′-Trimethylacetophenone51885-97-344 % similar Musk ketone81-14-143 % similar 3-Acetyl-4,5-dimethyl-1H-pyrrole-2-carboxylic acid2386-33-642 % similar 3,5-Dihydroxy-4-acetyltoluene1634-34-041 % similar 2′,6′-Dichloroacetophenone2040-05-341 % similar Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate2386-26-741 % similar

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

Same formula

Cyclamen aldehyde103-95-7 2,3-Dihydro-2,2,4,6,7-pentamethylbenzofuran142874-81-5 2-Cyclohexyl-5-methylphenol1596-13-0 Heptanophenone1671-75-6 Bourgeonal18127-01-0 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one23696-85-7 1-(4-Pentylphenyl)ethanone37593-02-5 Spiro[5.7]trideca-1,4-dien-3-one41138-71-0

Elsewhere

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