Patent Blue V

Relevant Data

Food Additives Approved by WHO:

General Information

Chemical namePatent Blue V
E No.E 131
INS.131
CAS number3536-49-0
GroupNo
Component of the group Group III, Food colours with combined maximum limit (Group III)

From webgate.ec.europa.eu

Authorisation of the use of this additive in Food Additives

The additive is authorised to be used in the following category(ies):
category(ies) Individual restriction(s)/exception(s) footnote
  • Dried fruit and vegetables (4.2.1)(legislation:232/2012, applicable as from 01/06/2013)

  • Fruit and vegetables in vinegar, oil, or brine (4.2.2)(legislation:232/2012, applicable as from 01/06/2013)

  • Canned or bottled fruit and vegetables (4.2.3)(legislation:232/2012, applicable as from 01/06/2013)

  • Fruit and vegetable preparations excluding compote (4.2.4.1)(legislation:232/2012, applicable as from 01/06/2013)
  • ML = 200 mg/kg , only preserves of red fruit
  • 34 Maximum individually or for the combination of E 120, E 122, E 129, E 131 and E 133

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID77073
IUPAC Namecalcium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonate
InChIInChI=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 KeyRTMBGDBBDQKNNZ-UHFFFAOYSA-L
Canonical SMILESCCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Ca+2]
Molecular FormulaCalcium compound: C27H31N2O7S2Ca1/2; Sodium compound: C27H31N2O7S2Na
WikipediaPatent Blue V

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight1159.422
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Complexity1070.0
CACTVS Substructure Key Fingerprint A A A D c f B / v A B w A A g A A A A A A A A A A A A A A A A A A A A w Y M G C A A A A A A A B V A A A H g Q A C A A A D A z B 2 A Q y x 4 M A A g K g A y R i R H D C A E A h I g A I i B o e b J g I J i L C k Z O E c A h k w B H I 2 A e Q w P A O G I A B A E A E I A A x A A I A g A h A A A A A A A A A A A = =
Topological Polar Surface Area315.0
Monoisotopic Mass1158.277
Exact Mass1158.277
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count77
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count3

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassDiphenylmethanes
Intermediate Tree NodesNot available
Direct ParentDiphenylmethanes
Alternative Parents
Molecular FrameworkNot available
SubstituentsDiphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic calcium salt - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic zwitterion - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic salt - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

From ClassyFire