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Molecule
Shikimic Acid
CAS: 138-59-0 · C7H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 138-59-0
- Molecular Formula
- C7H10O5
- Molecular Mass
- 174.15 g/mol
Identifiers
CAS Registry Number
138-59-0
SMILES
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
InChI Key
JXOHGGNKMLTUBP-HSUXUTPPSA-N
InChI
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
Names and Synonyms
- Shikimic Acid Synonym
- 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R,4S,5R)- Synonym
- 1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, [3R-(3α,4α,5β)]- Synonym
- (3R,4S,5R)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid Synonym
- Shikimic acid Synonym
- [3R-(3α,4α,5β)]-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid Synonym
- (-)-Shikimic acid Synonym
- L-Shikimic acid Synonym
- NSC 59257 Synonym
- (-)-3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.15 g/mol | CAS Common Chemistry |
| 174.152 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Shikimic_acid | CAS Common Chemistry |
| Boiling Point | 185-187 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(O)C(O)C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N | CAS Common Chemistry |
| Melting Point | 183-184.5 °C | CAS Common Chemistry |
| Name | Shikimic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | -1.5162000000000004 | RDKit |
| -1.5162 | RDKit | |
| Molar Refractivity | 38.35620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 174.05282342 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 174.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O5.
