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Methyl Α-Cyclopentyl-Α-Hydroxybenzeneacetate
CAS: 19833-96-6 | C14H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19833-96-6
Molecular Formula:
C14H18O3
Molecular Mass:
234.30 g/mol
Names and Synonyms:
Methyl Α-Cyclopentyl-Α-Hydroxybenzeneacetate
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, methyl ester
Mandelic acid, α-cyclopentyl-, methyl ester
Methyl α-cyclopentyl-α-hydroxybenzeneacetate
Methyl cyclopentylphenylglycolate
Methyl α-cyclopentylmandelate
NSC 93811
Methyl (±)-cyclopentylmandelate
Methyl 2-Cyclopentyl-2-hydroxy-2-phenylacetate
Identifiers:
SMILES:
COC(=O)C(O)(c1ccccc1)C1CCCC1
InChI:
InChI=1S/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3
Key Properties
Boiling Point
120-127 °C @ Press: 0.25 Torr
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 | 234.30 g/mol | CAS Common Chemistry |
| 234.29499999999996 g/mol | RDKit | |
| 234.125594436 g/mol | RDKit | |
| Boiling Point | 120-127 °C @ Press: 0.25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(O)(C=1C=CC=CC1)C2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGMUSNHTKNGVQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl α-cyclopentyl-α-hydroxybenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.2374 | RDKit |
| Molar Refractivity | 64.31280000000004 | RDKit |
