chempirical

2-Ethylcyclopentane-1,3-dione

C7H10O2CAS 823-36-9126.15 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C7H10O2
Molar mass
126.15 g/mol
Exact mass
126.0681 Da
Melting point
173–175 °C
logP
0.94Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
823-36-9
SMILES
CCC1C(=O)CCC1=O
InChIKey
YDFBIBUYOUFJMR-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c1-2-5-6(8)3-4-7(5)9/h5H,2-4H2,1H3

Weigh it out

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

Names and synonyms

2 names
  • 2-Ethyl-1,3-cyclopentanedione
  • 1,3-Cyclopentanedione, 2-ethyl-

Work with 2-Ethylcyclopentane-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

3-Ethylpentane-2,4-dione1540-34-748 % similar 3,7-Diethylnonane-4,6-dione872802-98-748 % similar Ethylmalonic acid601-75-246 % similar 2-Methyl-1,3-cyclopentanedione765-69-545 % similar 2-Methyl-3-hexanone7379-12-644 % similar 1,3-Dimethyl 2-ethylpropanedioate26717-67-942 % similar Ethyl isopropyl ketone565-69-542 % similar 2-Methyl-3-heptanone13019-20-041 % similar

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

Same formula

2-Methyl-1,3-cyclohexanedione1193-55-1 Cycloheptane-1,3-dione1194-18-9 3,4-Dimethyl 1,2-cyclopentandione13494-06-9 3,5-Dimethyl-1,2-cyclopentanedione13494-07-0 tert-Butyl propiolate13831-03-3 Methyl 2,4-hexadienoate1515-80-6 Methyl 3-methylenecyclobutanecarboxylate15963-40-3 2-Acetylcyclopentanone1670-46-8

Elsewhere

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