Methyl 4-oxocyclohexanecarboxylate

C₈H₁₂O₃CAS 6297-22-9156.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₂O₃
Molar mass: 156.18 g/mol
Exact mass: 156.0786 Da
Boiling point: 96–97 °C (at 8 Torr)
logP: 0.92Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

6297-22-9

SMILES

COC(=O)C1CCC(=O)CC1

InChIKey

BLYKGTCYDJZLFB-UHFFFAOYSA-N

InChI

InChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1H3

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Names and synonyms

6 names

Cyclohexanecarboxylic acid, 4-oxo-, methyl ester
4-(Methoxycarbonyl)cyclohexanone
Methyl cyclohexanone-4-carboxylate
Methyl 4-ketocyclohexanecarboxylate
NSC 17321
Methyl 4-oxocyclohexane-1-carboxylate

Work with Methyl 4-oxocyclohexanecarboxylate

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

Methyl 3-oxocyclopentane-1-carboxylate32811-75-978 % similar Methyl cyclopropanecarboxylate2868-37-371 % similar 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-271 % similar Dimethyl 1,4-cyclohexanedicarboxylate94-60-071 % similar Methyl cyclopentanecarboxylate4630-80-265 % similar Cyclobutanecarboxylic acid methyl ester765-85-565 % similar Methyl cyclohexanecarboxylate4630-82-463 % similar Methyl 3-oxocyclobutanecarboxylate695-95-463 % similar

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

Same formula

Oxolan-2-yl 2-methylprop-2-enoate15895-80-4 Tetrahydrofurfuryl acrylate2399-48-6 Ethyl 3-cyclopropyl-3-oxopropanoate24922-02-9 Ethyl 1-acetylcyclopropanecarboxylate32933-03-2 3,4-Epoxycyclohexanecarboxylate methyl ester41088-52-2 Methyl 2-cyclohexanonecarboxylate41302-34-5 1,4-Dioxaspiro[4.5]decan-8-one4746-97-8 Methyl 7-hydroxyhept-5-ynoate50781-91-4

Elsewhere

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