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(1R,2S)-2-[(Phenylmethoxy)Methyl]-3-Cyclopenten-1-Ol
CAS: 188399-48-6 | C13H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
188399-48-6
Molecular Formula:
C13H16O2
Molecular Mass:
204.27 g/mol
Names and Synonyms:
(1R,2S)-2-[(Phenylmethoxy)Methyl]-3-Cyclopenten-1-Ol
3-Cyclopenten-1-ol, 2-[(phenylmethoxy)methyl]-, (1R,2S)-
3-Cyclopenten-1-ol, 2-[(phenylmethoxy)methyl]-, (1R-trans)-
(1R,2S)-2-[(Phenylmethoxy)methyl]-3-cyclopenten-1-ol
Identifiers:
SMILES:
O[C@@H]1CC=C[C@H]1COCc1ccccc1
InChI:
InChI=1S/C13H16O2/c14-13-8-4-7-12(13)10-15-9-11-5-2-1-3-6-11/h1-7,12-14H,8-10H2/t12-,13+/m0/s1
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 |
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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 | 204.27 g/mol | CAS Common Chemistry |
| 204.269 g/mol | RDKit | |
| 204.115029752 g/mol | RDKit | |
| Canonical SMILES | OC1CC=CC1COCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c14-13-8-4-7-12(13)10-15-9-11-5-2-1-3-6-11/h1-7,12-14H,8-10H2/t12-,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WACMQXMZXZTKIV-QWHCGFSZSA-N | CAS Common Chemistry |
| Name | (1R,2S)-2-[(Phenylmethoxy)methyl]-3-cyclopenten-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.1402 | RDKit |
| Molar Refractivity | 59.35180000000004 | RDKit |
