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Molecule
Caftaric Acid
CAS: 67879-58-7 · C13H12O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67879-58-7
- Molecular Formula
- C13H12O9
- Molecular Mass
- 312.23 g/mol
Identifiers
CAS Registry Number
67879-58-7
SMILES
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O
InChI Key
SWGKAHCIOQPKFW-JTNORFRNSA-N
InChI
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1
Names and Synonyms
- Caftaric Acid Synonym
- Butanedioic acid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxy-, (2R,3R)- Synonym
- Butanedioic acid, 2-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3-hydroxy-, [R-[R*,R*-(E)]]- Synonym
- Butanedioic acid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3-hydroxy-, (2R,3R)- Synonym
- (2R,3R)-2-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxybutanedioic acid Synonym
- Caftaric acid Synonym
- trans-Caftaric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.23 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Caftaric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SWGKAHCIOQPKFW-JTNORFRNSA-N | CAS Common Chemistry |
| Melting Point | 123-125 °C | CAS Common Chemistry |
| Name | Caftaric acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 161.59 Ų | RDKit |
| LogP | -0.4471000000000001 | RDKit |
| -0.4471 | RDKit | |
| Molar Refractivity | 69.96400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 312.04813196399994 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 = 312.23 g/mol. Edit any field — others recompute live.
