chempirical

Cyclandelate

C17H24O3CAS 456-59-7276.38 g/mol

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OOOH
AlcoholEster

Properties

Molecular formula
C17H24O3
Molar mass
276.38 g/mol
Exact mass
276.1725 Da
Melting point
50–53 °C
Boiling point
192–194 °C (at 14 Torr)
logP
3.48Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
456-59-7
SMILES
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChIKey
WZHCOOQXZCIUNC-UHFFFAOYSA-N
InChI
InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3

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Names and synonyms

28 names · show all
  • Benzeneacetic acid, α-hydroxy-, 3,3,5-trimethylcyclohexyl ester
  • Mandelic acid, 3,3,5-trimethylcyclohexyl ester
  • Cyclohexanol, 3,3,5-trimethyl-, mandelate
  • BS 572
  • Cyclospasmol
  • 3,5,5-Trimethylcyclohexanol, mandelic acid ester
  • 3,3,5-Trimethylcyclohexanol α-phenyl-α-hydroxyacetate
  • 3,5,5-Trimethylcyclohexyl amygdalate
  • 3,3,5-Trimethylcyclohexyl mandelate
  • 3,5,5-Trimethylcyclohexyl mandelate
  • Cyclolyt
  • Cyclomandol
  • Perebral
  • Spasmocyclon
  • Sepyron
  • Spasmione
  • Arto-espasmol
  • Dilatan
  • Capilan
  • Ciclospasmol
  • Clandilon
  • Saiclate
  • Sancyclan
  • Natil
  • Novodil
  • Cyclergine
  • Cyclobral
  • (3,3,5-Trimethylcyclohexyl) 2-hydroxy-2-phenylacetate

Work with Cyclandelate

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

Homosalate118-56-956 % similar (±)-Homatropine87-00-354 % similar Homatropine methobromide80-49-953 % similar Homatropine hydrobromide51-56-951 % similar (-)-Ethyl mandelate10606-72-147 % similar (±)-Ethyl mandelate4358-88-747 % similar (±)-Ethyl mandelate774-40-347 % similar (±)-Methyl mandelate4358-87-647 % similar

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

Same formula

Terallethrin15589-31-8 [6]-Shogaol555-66-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook