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Merck
CN

P6671

Sigma-Aldrich

Patent Blue V calcium salt

Dye content ~50 %

Synonym(s):

Acid Blue 3 calcium salt, Acid Blue V calcium salt, Food Blue 5, Patent Blue V hemicalcium salt

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About This Item

Empirical Formula (Hill Notation):
C27H31N2O7S2 · 0.5Ca
CAS Number:
3536-49-0
Molecular Weight:
579.71
Colour Index Number:
42051
Beilstein:
4108121
EC Number:
222-573-8
MDL number:
MFCD00038746
UNSPSC Code:
12352200

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composition

Dye content, ~50%

SMILES string

[Ca++].CCN(CC)c1ccc(cc1)\C(=C2/C=C\C(C=C2)=[N+](\CC)CC)c3cc(O)c(cc3S([O-])(=O)=O)S([O-])(=O)=O.CCN(CC)c4ccc(cc4)C(=C5/C=C\C(C=C5)=[N+](\CC)CC)\c6cc(O)c(cc6S([O-])(=O)=O)S([O-])(=O)=O

InChI

1S/2C27H32N2O7S2.Ca/c2*1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h2*9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;;+2/p-2

InChI key

RTMBGDBBDQKNNZ-UHFFFAOYSA-L

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Other Notes

Literature for Patent Blue Violet discusses two dyes which are very similar, Color Index Numbers 42045 and 42051. Structurally they differ with regard to the substituents on one of the aromatic rings. C.I. 42045 is 2,4-disulfo-substituted while C.I. 42051 is 2,4-disulfo-5-hydroxy-substituted. This is the latter form.

Storage Class Code

13 - Non Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
027K2503
035K2512
080K2502
059C04431
014K2520

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