5-Methylcyclohexane-1,3-dione

C7H10O2CAS 4341-24-6126.15 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C7H10O2
Molar mass
126.15 g/mol
Exact mass
126.0681 Da
logP
0.94Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
4341-24-6
SMILES
CC1CC(=O)CC(=O)C1
InChIKey
DMIIMPQQPXUKOO-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3

Weigh it out

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

Work with 5-Methylcyclohexane-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

2,8-Dimethylnonane-4,6-dione7307-08-662 % similar 3-Methylcyclopentanone1757-42-257 % similar (±)-Muscone541-91-354 % similar (RS)-3-Methylcyclohexanone591-24-252 % similar 2,6,8-Trimethyl-4-nonanone123-18-250 % similar 5-Methyl-3-heptanone541-85-550 % similar 4-Methylcyclohexanone589-92-448 % similar 3,3,5-Trimethylcyclohexanone873-94-946 % 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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