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Molecule
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
Identifiers
CAS Registry Number
456-59-7
SMILES
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChI Key
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
Names and Synonyms
- Cyclandelate Common Name
- Benzeneacetic acid, α-hydroxy-, 3,3,5-trimethylcyclohexyl ester Synonym
- Mandelic acid, 3,3,5-trimethylcyclohexyl ester Synonym
- Cyclohexanol, 3,3,5-trimethyl-, mandelate Synonym
- BS 572 Synonym
- Cyclandelate Synonym
- Cyclospasmol Synonym
- 3,5,5-Trimethylcyclohexanol, mandelic acid ester Synonym
- 3,3,5-Trimethylcyclohexanol α-phenyl-α-hydroxyacetate Synonym
- 3,5,5-Trimethylcyclohexyl amygdalate Synonym
- 3,3,5-Trimethylcyclohexyl mandelate Synonym
- 3,5,5-Trimethylcyclohexyl mandelate Synonym
- Cyclolyt Synonym
- Cyclomandol Synonym
- Perebral Synonym
- Spasmocyclon Synonym
- Sepyron Synonym
- Spasmione Synonym
- Arto-Espasmol Synonym
- Dilatan Synonym
- Capilan Synonym
- Ciclospasmol Synonym
- Clandilon Synonym
- Saiclate Synonym
- Sancyclan Synonym
- Natil Synonym
- Novodil Synonym
- Cyclergine Synonym
- Cyclobral Synonym
- (3,3,5-Trimethylcyclohexyl) 2-hydroxy-2-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.38 g/mol | CAS Common Chemistry |
| 276.37600000000003 g/mol | RDKit | |
| 276.376 g/mol | RDKit | |
| 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 |
| 3.478 | RDKit | |
| Molar Refractivity | 78.07780000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 276.172544628 g/mol | RDKit |
| Boiling Point | 192-194 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 276.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H24O3.
