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Molecule
Methyl Α-Cyclopentyl-Α-Hydroxybenzeneacetate
CAS: 19833-96-6 · C14H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19833-96-6
- Molecular Formula
- C14H18O3
- Molecular Mass
- 234.30 g/mol
Identifiers
CAS Registry Number
19833-96-6
SMILES
COC(=O)C(O)(c1ccccc1)C1CCCC1
InChI Key
FGMUSNHTKNGVQD-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl Α-Cyclopentyl-Α-Hydroxybenzeneacetate Common Name
- Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, methyl ester Synonym
- Mandelic acid, α-cyclopentyl-, methyl ester Synonym
- Methyl α-cyclopentyl-α-hydroxybenzeneacetate Synonym
- Methyl cyclopentylphenylglycolate Synonym
- Methyl α-cyclopentylmandelate Synonym
- NSC 93811 Synonym
- Methyl (±)-cyclopentylmandelate Synonym
- Methyl 2-Cyclopentyl-2-hydroxy-2-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.30 g/mol | CAS Common Chemistry |
| 234.29499999999996 g/mol | RDKit | |
| 234.295 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 234.125594436 g/mol | RDKit |
| Boiling Point | 120-127 °C @ 0.25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 234.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O3.
