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Molecule
Carminic Acid
CAS: 1260-17-9 · C22H20O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1260-17-9
- Molecular Formula
- C22H20O13
- Molecular Mass
- 492.39 g/mol
Identifiers
CAS Registry Number
1260-17-9
SMILES
Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
InChI Key
DGQLVPJVXFOQEV-JNVSTXMASA-N
InChI
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
Names and Synonyms
- Carminic Acid Common Name
- 2-Anthracenecarboxylic acid, 7-β-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo- Synonym
- Carminic acid Synonym
- 2-Anthroic acid, 7-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo- Synonym
- 7-β-D-Glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid Synonym
- C.I. Natural Red 4 Synonym
- E 120 Synonym
- C.I. 75470 Synonym
- Natural Red 4 Synonym
- E 120 (dye) Synonym
- Sun Red 1 Synonym
- Sun Red No. 1 Synonym
- San Red 1 Synonym
- San-Ei Gen San Red 1 Synonym
- NSC 326224 Synonym
- Carmine 5297 Synonym
- Cochineal Red PWD Synonym
- Natural Red 2180 Synonym
- Creasperse Carmine CP 057 Synonym
- Carmine Cochineal Synonym
- Carmine Red E 120 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.39 g/mol | CAS Common Chemistry |
| 492.3890000000002 g/mol | RDKit | |
| 492.389 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carminic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=C(O)C=C2C(=O)C3=C(O)C(O)=C(C(O)=C3C(=O)C2=C1C)C4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DGQLVPJVXFOQEV-JNVSTXMASA-N | CAS Common Chemistry |
| Melting Point | 136 °C (decomp) | CAS Common Chemistry |
| Name | Carminic acid | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 242.50999999999996 Ų | RDKit |
| 242.51 Ų | RDKit | |
| LogP | -1.1940800000000005 | RDKit |
| -1.1941 | RDKit | |
| Molar Refractivity | 110.82470000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 492.09039069999983 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 492.39 g/mol. Edit any field — others recompute live.
