3,4-Epoxycyclohexanecarboxylate methyl ester

C₈H₁₂O₃CAS 41088-52-2156.18 g/mol

Open in Covalent MOL file

Epoxide Ester Ether

Properties

Molecular formula: C₈H₁₂O₃
Molar mass: 156.18 g/mol
Exact mass: 156.0786 Da
Density: 1.1309 g/mL (at 20 °C)
Boiling point: 115–117 °C (at 22 Torr)
logP: 0.73Crippen estimate
Polar surface area: 38.8 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H227 Combustible liquid50% of notifiers
H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

41088-52-2

SMILES

COC(=O)C1CCC2OC2C1

InChIKey

QCGKUFZYSPBMAY-UHFFFAOYSA-N

InChI

InChI=1S/C8H12O3/c1-10-8(9)5-2-3-6-7(4-5)11-6/h5-7H,2-4H2,1H3

Weigh it out

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

Names and synonyms

9 names

7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester
Cyclohexanecarboxylic acid, 3,4-epoxy-, methyl ester
Methyl 3,4-epoxycyclohexanecarboxylate
Methyl 3,4-epoxycyclohexane-1-carboxylate
3,4-Cyclohexene oxide-1-carboxylic acid methyl ester
ERL 4140
3,4-Epoxycyclohexanecarboxylic acid methyl ester
1,2-Epoxy-4-methoxycarbonylcyclohexane
Methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

Work with 3,4-Epoxycyclohexanecarboxylate methyl ester

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

1,3-Dimethyl 1,3-cyclopentanedicarboxylate2435-36-170 % similar Methyl cyclopropanecarboxylate2868-37-363 % similar 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-263 % similar Dimethyl 1,4-cyclohexanedicarboxylate94-60-063 % similar 3,4-Epoxycyclohexylmethyl-3',4'-epoxycyclohexane carboxylate2386-87-057 % similar Methyl cyclopentanecarboxylate4630-80-253 % similar Cyclobutanecarboxylic acid methyl ester765-85-553 % similar Methyl cyclohexanecarboxylate4630-82-452 % 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 Methyl 2-cyclohexanonecarboxylate41302-34-5 1,4-Dioxaspiro[4.5]decan-8-one4746-97-8 Methyl 7-hydroxyhept-5-ynoate50781-91-4 Ethyl 3-oxocyclopentane-1-carboxylate5400-79-3

Elsewhere

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