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Molecule
Gluconic Acid
CAS: 526-95-4 · C6H12O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 526-95-4
- Molecular Formula
- C6H12O7
- Molecular Mass
- 196.16 g/mol
Identifiers
CAS Registry Number
526-95-4
SMILES
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI Key
RGHNJXZEOKUKBD-SQOUGZDYSA-N
InChI
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
Names and Synonyms
- Gluconic Acid Synonym
- D-Gluconic acid Synonym
- Gluconic acid, D- Synonym
- Gluconic acid Synonym
- Maltonic acid Synonym
- Dextronic acid Synonym
- Glyconic acid Synonym
- Glycogenic acid Synonym
- Pentahydroxycaproic acid Synonym
- NSC 77381 Synonym
- Gluconal GA-50 Synonym
- Sour Oligo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.16 g/mol | CAS Common Chemistry |
| 196.155 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.24 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gluconic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)C(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | Gluconic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 138.45000000000002 Ų | RDKit |
| 138.45 Ų | RDKit | |
| LogP | -3.4931000000000005 | RDKit |
| -3.4931 | RDKit | |
| Molar Refractivity | 38.7488 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 196.058302724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 196.16 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
