chempirical

(1R,4R)-Methyl 4-formylcyclohexanecarboxylate

C9H14O3CAS 54274-80-5170.21 g/mol

Open in Covalent MOL file
OOO
AldehydeEster

Properties

Molecular formula
C9H14O3
Molar mass
170.21 g/mol
Exact mass
170.0943 Da
logP
1.16Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
54274-80-5
SMILES
COC(=O)C1CCC(CC1)C=O
InChIKey
LARSGJZNVQJRMD-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h6-8H,2-5H2,1H3

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Names and synonyms

1 names
  • Methyl 4-formylcyclohexane-1-carboxylate

Work with (1R,4R)-Methyl 4-formylcyclohexanecarboxylate

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 cyclopropanecarboxylate2868-37-369 % similar 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-269 % similar Dimethyl 1,4-cyclohexanedicarboxylate94-60-069 % similar 1,3-Dimethyl 1,3-cyclopentanedicarboxylate2435-36-159 % similar Methyl cyclopentanecarboxylate4630-80-259 % similar Cyclobutanecarboxylic acid methyl ester765-85-559 % similar Methyl cyclohexanecarboxylate4630-82-457 % similar Methyl 4-hydroxycyclohexanecarboxylate17449-76-256 % similar

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

Same formula

2-Furfural diethyl acetal13529-27-6 Ethyl 2-oxocyclohexanecarboxylate1655-07-8 Ethyl 4-oxocyclohexanecarboxylate17159-79-4 Dihydro-4-(2-methylpropyl)-2H-pyran-2,6(3H)-dione185815-59-2 Ethyl 2-(2-oxocyclopentyl)acetate20826-94-2 Tetrahydrofurfuryl methacrylate2455-24-5 Ethyl 3-oxocyclohexanecarboxylate33668-25-6 (R)-1,4-Dioxaspiro[4,5]decane-2-carboxaldehyde78008-36-3

Elsewhere

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