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4-Cyclopentene-1,3-Diol, 1-Acetate, (1R,3S)-
CAS: 60410-16-4 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60410-16-4
Molecular Formula:
C7H10O3
Molecular Mass:
142.15 g/mol
Names and Synonyms:
4-Cyclopentene-1,3-Diol, 1-Acetate, (1R,3S)-
4-Cyclopentene-1,3-diol, 1-acetate, (1R,3S)-
4-Cyclopentene-1,3-diol, monoacetate, (1R-cis)-
4-Cyclopentene-1,3-diol, monoacetate, (1R,3S)-
(1R,4S)-(+)-4-Hydroxy-2-cyclopentenyl acetate
(+)-(1R-cis)-4-Cyclopentene-1,3-diol monoacetate
(1R,3S)-(+)-4-Cyclopentene-1,3-diol 1-acetate
(+)-(1R,4S)-4-Hydroxy-2-cyclopenten-1-yl acetate
(1R,3S)-(+)-1-Acetoxy-3-hydroxy-4-cyclopentene
(1s,4r)-cis-4-Acetoxy-2-cyclopenten-1-ol
Acetic acid (1R,4S)-4-hydroxycyclopent-2-enyl ester
(1S,4R)-4-Acetoxy-2-cyclopenten-1-ol
(1S,4R)-4-Acetoxy-2-cyclopenten-1-ol
(1R,4S)-4-Hydroxycyclopent-2-enyl acetate
Identifiers:
SMILES:
CC(=O)O[C@H]1C=C[C@@H](O)C1
InChI:
InChI=1S/C7H10O3/c1-5(8)10-7-3-2-6(9)4-7/h2-3,6-7,9H,4H2,1H3/t6-,7+/m1/s1
Key Properties
Melting Point
49-51 °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 | 142.15 g/mol | CAS Common Chemistry |
| 142.15399999999997 g/mol | RDKit | |
| 142.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C=CC(O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-5(8)10-7-3-2-6(9)4-7/h2-3,6-7,9H,4H2,1H3/t6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IJDYOKVVRXZCFD-RQJHMYQMSA-N | CAS Common Chemistry |
| Melting Point | 49-51 °C | CAS Common Chemistry |
| Name | 4-Cyclopentene-1,3-diol, 1-acetate, (1R,3S)- | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.23890000000000006 | RDKit |
| Molar Refractivity | 35.31779999999999 | RDKit |
