chempirical

1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate

C10H16O4CAS 3399-22-2200.23 g/mol

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Ester

Properties

Molecular formula
C10H16O4
Molar mass
200.23 g/mol
Exact mass
200.1049 Da
Melting point
69.1–69.4 °C
Boiling point
122.5–126.5 °C (at NaN Torr)
logP
1.14Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2
Stereocentres
r, rin SMILES atom order

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
3399-22-2
SMILES
COC(=O)[C@H]1CC[C@H](C(=O)OC)CC1
InChIKey
LNGAGQAGYITKCW-ZKCHVHJHNA-N
InChI
InChI=1/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-

Weigh it out

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

Names and synonyms

5 names
  • 1,4-Cyclohexanedicarboxylic acid, 1,4-dimethyl ester, trans-
  • 1,4-Cyclohexanedicarboxylic acid, dimethyl ester, trans-
  • Dimethyl trans-1,4-cyclohexanedicarboxylate
  • Dimethyl trans-cyclohexane-1,4-dicarboxylate
  • trans-Cyclohexane-1,4-dicarboxylic acid dimethyl ester

Work with 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Dimethyl 1,4-cyclohexanedicarboxylate94-60-0Stereo not defined

Similar compounds

Methyl cyclopropanecarboxylate2868-37-3100 % similar 1,3-Dimethyl 1,3-cyclopentanedicarboxylate2435-36-181 % similar Methyl cyclopentanecarboxylate4630-80-281 % similar Cyclobutanecarboxylic acid methyl ester765-85-581 % similar Methyl cyclohexanecarboxylate4630-82-477 % similar Methyl 4-hydroxycyclohexanecarboxylate17449-76-275 % similar Methyl 4-hydroxycyclohexanecarboxylate6125-57-175 % similar Methyl tetrahydropyran-4-carboxylate110238-91-074 % similar

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

Same formula

4-(2-Oxiranylmethoxy)butyl 2-propenoate119692-59-0 d-Camphoric acid124-83-4 3,3,6,6-Tetramethoxycyclohexa-1,4-diene15791-03-4 1,4-Cyclohexanedione bis(ethylene ketal)183-97-1 Diethyl allylmalonate2049-80-1 1,4-Dipropyl (2Z)-2-butenedioate2432-63-5 Ethyl 4-acetyl-5-oxohexanoate2832-10-2 Diethyl 1,1-cyclobutanedicarboxylate3779-29-1

Elsewhere

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