2-Methyl-1,3-cyclohexanedione

C₇H₁₀O₂CAS 1193-55-1126.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₀O₂
Molar mass: 126.16 g/mol
Exact mass: 126.0681 Da
Melting point: 205–207 °C
logP: 0.94Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

1193-55-1

SMILES

CC1C(=O)CCCC1=O

InChIKey

VSGJHHIAMHUZKF-UHFFFAOYSA-N

InChI

InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3

Weigh it out

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

Names and synonyms

4 names

1,3-Cyclohexanedione, 2-methyl-
1-Methyl-2,6-cyclohexanedione
NSC 54460
2-Methyl-1,3-cyclohexandione

Reactions

2-METHYL-1,3-CYCLOHEXANEDIONE (1,3-Cyclohexanedione, 2-methyl-)product

Work with 2-Methyl-1,3-cyclohexanedione

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-Methyl-1,3-cyclopentanedione765-69-578 % similar 2-Methylcyclopentanone1120-72-550 % similar 2-Methylcyclohexanone583-60-848 % similar 2-Methyl-3-heptanone13019-20-046 % similar (S)-2-Methoxycyclohexanone155320-76-643 % similar Coffee furanone3188-00-942 % similar Methyl 2-oxocyclopentanecarboxylate10472-24-940 % similar 2,6-Dimethyl-3,5-heptanedione18362-64-639 % similar

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

Same formula

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 2-Propen-1-yl 2-butenoate20474-93-5

Elsewhere

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