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Molecule
Quinic Acid
CAS: 77-95-2 · C7H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-95-2
- Molecular Formula
- C7H12O6
- Molecular Mass
- 192.17 g/mol
Identifiers
CAS Registry Number
77-95-2
SMILES
O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1
InChI Key
AAWZDTNXLSGCEK-WYWMIBKRSA-N
InChI
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
Names and Synonyms
- Quinic Acid Synonym
- Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1α,3R,4α,5R)- Synonym
- Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)- Synonym
- Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, [1R-(1α,3α,4α,5β)]- Synonym
- (1α,3R,4α,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid Synonym
- D-Quinic acid Synonym
- (-)-Quinic acid Synonym
- D-(-)-Quinic acid Synonym
- Quinic acid Synonym
- Quinic acid, (-)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| 192.167 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1(O)CC(O)C(O)C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AAWZDTNXLSGCEK-WYWMIBKRSA-N | CAS Common Chemistry |
| Melting Point | 162.5 °C | CAS Common Chemistry |
| Name | (-)-Quinic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 118.22000000000001 Ų | RDKit |
| 118.22 Ų | RDKit | |
| LogP | -2.3214000000000006 | RDKit |
| -2.3214 | RDKit | |
| Molar Refractivity | 39.84000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 192.06338810399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 192.17 g/mol. Edit any field — others recompute live.
