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Molecule
Methyl Α-Cyclohexyl-Α-Hydroxybenzeneacetate
CAS: 10399-13-0 · C15H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10399-13-0
- Molecular Formula
- C15H20O3
- Molecular Mass
- 248.32 g/mol
Identifiers
CAS Registry Number
10399-13-0
SMILES
COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChI Key
SPTZOODMHSABLY-UHFFFAOYSA-N
InChI
InChI=1S/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3
Names and Synonyms
- Methyl Α-Cyclohexyl-Α-Hydroxybenzeneacetate Common Name
- Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, methyl ester Synonym
- Cyclohexaneglycolic acid, α-phenyl-, methyl ester Synonym
- Methyl α-cyclohexyl-α-hydroxybenzeneacetate Synonym
- Methyl α-cyclohexyl-α-phenylglycolate Synonym
- Methyl cyclohexylphenylglycolate Synonym
- Methyl α-cyclohexylmandelate Synonym
- Methyl 2-hydroxy-2-cyclohexyl-2-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.32 g/mol | CAS Common Chemistry |
| 248.32199999999995 g/mol | RDKit | |
| 248.322 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(O)(C=1C=CC=CC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SPTZOODMHSABLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40 °C | CAS Common Chemistry |
| Name | Methyl α-cyclohexyl-α-hydroxybenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.6275000000000013 | RDKit |
| 2.6275 | RDKit | |
| Molar Refractivity | 68.92980000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 248.1412445 g/mol | RDKit |
| Boiling Point | 170-175 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 248.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O3.
