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Cyclandelate
CAS: 456-59-7 | C17H24O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
456-59-7
Molecular Formula:
C17H24O3
Molecular Mass:
276.38 g/mol
Names and Synonyms:
Cyclandelate
Benzeneacetic acid, α-hydroxy-, 3,3,5-trimethylcyclohexyl ester
Mandelic acid, 3,3,5-trimethylcyclohexyl ester
Cyclohexanol, 3,3,5-trimethyl-, mandelate
BS 572
Cyclandelate
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
Identifiers:
SMILES:
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
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
Key Properties
Boiling Point
192-194 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
50-53 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.38 g/mol | CAS Common Chemistry |
| 276.37600000000003 g/mol | RDKit | |
| 276.172544628 g/mol | RDKit | |
| Boiling Point | 192-194 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC(C)CC(C)(C)C1)C(O)C=2C=CC=CC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WZHCOOQXZCIUNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-53 °C | CAS Common Chemistry |
| Name | Cyclandelate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.4780000000000024 | RDKit |
| Molar Refractivity | 78.07780000000005 | RDKit |
