Back to Search
Molecule
Allura Red Ac
CAS: 25956-17-6 · C18H16N2Na2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25956-17-6
- Molecular Formula
- C18H16N2Na2O8S2
- Molecular Mass
- 498.45 g/mol
Identifiers
CAS Registry Number
25956-17-6
SMILES
COc1cc(S(=O)(=O)O)c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12.[Na].[Na]
InChI Key
YWVRKKBYWHKAAQ-UHFFFAOYSA-N
InChI
InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;
Names and Synonyms
- Allura Red Ac Synonym
- 2-Naphthalenesulfonic acid, 6-hydroxy-5-[2-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]-, sodium salt (1:2) Synonym
- 2-Naphthalenesulfonic acid, 6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-, disodium salt Synonym
- 2-Naphthalenesulfonic acid, 6-hydroxy-5-[(6-methoxy-4-sulfo-m-tolyl)azo]-, disodium salt Synonym
- Allura Red AC Synonym
- FD and C Red No. 40 Synonym
- Red No. 40 Synonym
- FD&C Red No. 40 Synonym
- C.I. Food Red 17 Synonym
- Allura red Synonym
- C.I. 16035 Synonym
- FDC Red 40 Synonym
- Food Red 17 Synonym
- Allura Red 40 Synonym
- FDC Red 40 dye Synonym
- Red 40 Synonym
- E 129 (dye) Synonym
- Japan Red 40 Synonym
- Food Red No. 17 Synonym
- Japan Food Red No. 40 Synonym
- Food Red No. 40 Synonym
- Fancy Red Synonym
- E 129 Synonym
- Alura Red AC Synonym
- Alura red Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.45 g/mol | CAS Common Chemistry |
| 498.44600000000014 g/mol | RDKit | |
| 498.446 g/mol | RDKit | |
| 500.448 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allura_Red_AC | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C2C(C=CC(O)=C2N=NC=3C=C(C(=CC3OC)S(=O)(=O)O)C)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);; | CAS Common Chemistry |
| InChI Key | InChIKey=YWVRKKBYWHKAAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Food Red 17 | CAS Common Chemistry |
| Allura Red AC | CAS Common Chemistry | |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 162.92 Ų | RDKit |
| LogP | 3.009620000000001 | RDKit |
| 3.0096 | RDKit | |
| Molar Refractivity | 118.65700000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 498.014346032 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
Convert
Quick conversion
MW = 498.45 g/mol. Edit any field — others recompute live.
