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D-Gulono-1,4-Lactone
CAS: 6322-07-2 | C6H10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6322-07-2
Molecular Formula:
C6H10O6
Molecular Mass:
178.14 g/mol
Names and Synonyms:
D-Gulono-1,4-Lactone
D-Gulonic acid, γ-lactone
Gulonic acid, γ-lactone, D-
γ-D-Gulonolactone
1,4-D-Gulonolactone
D-Gulono-1,4-lactone
D-Gulonolactone
D-Gulono-γ-lactone
NSC 34392
D-Gulonic γ-lactone
Identifiers:
SMILES:
O=C1O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]1O
InChI:
InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m1/s1
Key Properties
Melting Point
135-136 °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 | 178.14 g/mol | CAS Common Chemistry |
| 178.14000000000001 g/mol | RDKit | |
| 178.04773804 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C(O)CO)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SXZYCXMUPBBULW-LECHCGJUSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | D-Gulono-1,4-lactone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.22000000000001 Ų | RDKit |
| LogP | -3.0132 | RDKit |
| Molar Refractivity | 34.9862 | RDKit |
