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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
Names and Synonyms:
Methyl Α-Cyclohexyl-Α-Hydroxybenzeneacetate
Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, methyl ester
Cyclohexaneglycolic acid, α-phenyl-, methyl ester
Methyl α-cyclohexyl-α-hydroxybenzeneacetate
Methyl α-cyclohexyl-α-phenylglycolate
Methyl cyclohexylphenylglycolate
Methyl α-cyclohexylmandelate
Methyl 2-hydroxy-2-cyclohexyl-2-phenylacetate
Identifiers:
SMILES:
COC(=O)C(O)(c1ccccc1)C1CCCCC1
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
Key Properties
Boiling Point
170-175 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
40 °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 | 248.32 g/mol | CAS Common Chemistry |
| 248.32199999999995 g/mol | RDKit | |
| 248.1412445 g/mol | RDKit | |
| Boiling Point | 170-175 °C @ Press: 9 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 68.92980000000004 | RDKit |
