chempirical

Ethyl 1-adamantanecarboxylate

C13H20O2CAS 2094-73-7208.30 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C13H20O2
Molar mass
208.30 g/mol
Exact mass
208.1463 Da
Boiling point
89 °C (at 9.55 Torr)
logP
2.77Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
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
2094-73-7
SMILES
CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey
SYEXGNJRYPOUSI-UHFFFAOYSA-N
InChI
InChI=1S/C13H20O2/c1-2-15-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3

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Names and synonyms

4 names
  • Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, ethyl ester
  • 1-Adamantanecarboxylic acid, ethyl ester
  • 1-Adamantylcarboxylic acid ethyl ester
  • 1-Carbethoxyadamantane

Work with Ethyl 1-adamantanecarboxylate

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

Adamantane-1-carboxylic acid methyl ester711-01-360 % similar Diethyl cyclopropane-1,1-dicarboxylate1559-02-050 % similar Ethyl pivalate3938-95-250 % similar Ethyl 2-hydroxyisobutyrate80-55-750 % similar 1,4-Diethyl 2,2,3,3-tetrafluorobutanedioate377-71-948 % similar Ethyl trifluoroacetate383-63-148 % similar Ethyl trichloroacetate515-84-448 % similar 1,3-Diethyl 2,2-dibromopropanedioate631-22-148 % similar

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

Same formula

4-(Heptyloxy)phenol13037-86-0 3,5-Dimethyladamantane-1-carboxylic acid14670-94-1 Isobornyl acrylate5888-33-5

Elsewhere

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