2-Methyl-1,3-cyclopentanedione

C₆H₈O₂CAS 765-69-5112.13 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₈O₂
Molar mass: 112.13 g/mol
Exact mass: 112.0524 Da
Melting point: 212–214 °C
logP: 0.55Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H319 Causes serious eye irritation99.1% of notifiers
H412 Harmful to aquatic life with long lasting effects98.1% of notifiers

Aggregated from 107 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P273, P280, P305+P351+P338, P337+P317, P501

Identifiers

CAS number

765-69-5

SMILES

CC1C(=O)CCC1=O

InChIKey

HXZILEQYFQYQCE-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3

Weigh it out

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

Names and synonyms

3 names

1,3-Cyclopentanedione, 2-methyl-
2-Methyl-1,3-cyclopentadione
NSC 54458

Reactions

Work with 2-Methyl-1,3-cyclopentanedione

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-Ethyl-1,3-cyclopentanedione823-36-945 % similar 2,6-Dimethyl-3,5-heptanedione18362-64-643 % similar 2-Methylcyclopentanone1120-72-542 % similar 2-Methyl-3-hexanone7379-12-642 % similar Dihydro-2-methyl-3(2H)-thiophenone13679-85-140 % similar Coffee furanone3188-00-940 % similar 2-Methylcyclohexanone583-60-840 % similar Ethyl isopropyl ketone565-69-539 % similar

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

Same formula

3,4-Dihydro-2H-pyran-2-carboxaldehyde100-73-2 Sorbic acid110-44-1 2,5-Dimethyl-3(2H)furanone14400-67-0 Vinyl crotonate14861-06-4 1-Acetoxy-1,3-butadiene1515-76-0 1-Cyclopentene-1-carboxylic acid1560-11-8 3-Methylenecyclobutanecarboxylic acid15760-36-8 5-Methyl-2-furanmethanol3857-25-8

Elsewhere

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