chempirical

2,2-Dimethylcyclohexane-1,3-dione

C8H12O2CAS 562-13-0140.18 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C8H12O2
Molar mass
140.18 g/mol
Exact mass
140.0837 Da
logP
1.33Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

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
562-13-0
SMILES
CC1(C(=O)CCCC1=O)C
InChIKey
AOPBDTHQAIWWMI-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O2/c1-8(2)6(9)4-3-5-7(8)10/h3-5H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2,2-Dimethylcyclohexane-1,3-dione

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

2,2-Dimethylcyclopentanone4541-32-650 % similar 2-Chloro-2-methylcyclohexan-1-one10409-46-846 % similar 2,2,6,6-Tetramethyl-3,5-heptanedione1118-71-441 % similar 2-n-Butyl-2-methylcyclohexanone1197-78-040 % similar 2,2-Dimethyl-3-hexanone5405-79-840 % similar Wieland-Miescher ketone20007-72-139 % similar 2,2,4,4-Tetramethylcyclobutanedione933-52-838 % similar 1-Chloropinacolone13547-70-136 % similar

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

Same formula

Vinyl cyclohexene dioxide106-87-6 Dimedone126-81-8 1-Cyclohexenyl acetate1424-22-2 2,4-Hexadienyl acetate1516-17-2 1-Cyclohexene-1-acetic acid18294-87-6 Methyl 1-cyclohexene-1-carboxylate18448-47-0 Ethyl cyclopent-3-enecarboxylate21622-01-5 Ethyl sorbate2396-84-1

Elsewhere

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