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(2R)-2-Deoxy-2-Fluoro-2-Methyl-D-Erythro-Pentonic Acid Γ-Lactone
CAS: 879551-04-9 | C6H9FO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
879551-04-9
Molecular Formula:
C6H9FO4
Molecular Mass:
164.13 g/mol
Names and Synonyms:
(2R)-2-Deoxy-2-Fluoro-2-Methyl-D-Erythro-Pentonic Acid Γ-Lactone
D-erythro-Pentonic acid, 2-deoxy-2-fluoro-2-methyl-, γ-lactone, (2R)-
(2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone
Identifiers:
SMILES:
C[C@]1(F)C(=O)O[C@H](CO)[C@H]1O
InChI:
InChI=1S/C6H9FO4/c1-6(7)4(9)3(2-8)11-5(6)10/h3-4,8-9H,2H2,1H3/t3-,4-,6-/m1/s1
Key Properties
Melting Point
142-143 °C @ Solvent: Ethyl acetate, Heptane
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 | 164.13 g/mol | CAS Common Chemistry |
| 164.132 g/mol | RDKit | |
| 164.048486988 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CO)C(O)C1(F)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9FO4/c1-6(7)4(9)3(2-8)11-5(6)10/h3-4,8-9H,2H2,1H3/t3-,4-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VNCJYMKHJWVTPK-ZMIZWQJLSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C @ Solvent: Ethyl acetate, Heptane | CAS Common Chemistry |
| Name | (2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | -1.0068 | RDKit |
| Molar Refractivity | 32.48559999999999 | RDKit |
