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Molecule
2-C-Methyl-D-Ribono-1,4-Lactone
CAS: 492-30-8 · C6H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 492-30-8
- Molecular Formula
- C6H10O5
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
492-30-8
SMILES
C[C@]1(O)C(=O)O[C@H](CO)[C@H]1O
InChI Key
WJBVKNHJSHYNHO-ZMIZWQJLSA-N
InChI
InChI=1S/C6H10O5/c1-6(10)4(8)3(2-7)11-5(6)9/h3-4,7-8,10H,2H2,1H3/t3-,4-,6-/m1/s1
Names and Synonyms
- 2-C-Methyl-D-Ribono-1,4-Lactone Systematic Name
- D-Ribonic acid, 2-C-methyl-, γ-lactone Synonym
- Ribonic acid, 2-C-methyl-, γ-lactone, D- Synonym
- 2-C-Methyl-D-ribo-pentonic acid γ-lactone Synonym
- α-D-Glucosaccharinic acid γ-lactone Synonym
- NSC 19768 Synonym
- NSC 62382 Synonym
- 2-C-Methyl-D-ribono-1,4-lactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.14100000000002 g/mol | RDKit | |
| 162.141 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CO)C(O)C1(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O5/c1-6(10)4(8)3(2-7)11-5(6)9/h3-4,7-8,10H,2H2,1H3/t3-,4-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WJBVKNHJSHYNHO-ZMIZWQJLSA-N | CAS Common Chemistry |
| Melting Point | 158-162 °C | CAS Common Chemistry |
| Name | 2-C-Methyl-D-ribono-1,4-lactone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | -1.9840000000000007 | RDKit |
| -1.984 | RDKit | |
| Molar Refractivity | 33.596399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 162.05282342 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O5.
