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Cascade Blue

PubChem CID
14886
Structure
Cascade Blue_small.png
Cascade Blue_3D_Structure.png
Molecular Formula
Synonyms
  • Cascade blue
  • CHEBI:51932
  • N-(4-{[4-(diethylamino)phenyl][4-(ethylamino)-2-naphthyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium
  • 500906-09-2
  • N-(4-((4-(diethylamino)phenyl)(4-(ethylamino)-2-naphthyl)methylene)cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium
Molecular Weight
478.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18
Description
Cascade blue is an aminonaphthalene. It has a role as a fluorochrome.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cascade Blue.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

CZPLANDPABRVHX-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCNC1=CC(=CC2=CC=CC=C21)C(=C3C=CC(=[N+](CC)CC)C=C3)C4=CC=C(C=C4)N(CC)CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C33H40N3+
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

500906-09-2

2.3.2 Deprecated CAS

12238-23-2, 61725-40-4

2.3.3 European Community (EC) Number

2.3.4 ChEBI ID

2.3.5 DSSTox Substance ID

2.3.6 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

Cascade Blue

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
478.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
478.322223289 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
478.322223289 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
18.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
755
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Chemical Classes

Dyes -> Di- and Triaryl Dyes

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

Sources/Uses
Used as pigment for paper coating, typewriter ribbons, printing inks, paints, alkyd resin enamels, plastics, wallpaper, leather finishes, book cloth, carbon paper, and artists' colors; [HSDB]
Industrial Processes with risk of exposure
Activities with risk of exposure
Painting [Category: Hobbies]
PIGMENT FOR PAPER COATING & TYPEWRITER RIBBONS
Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. VI-172
PIGMENT FOR PRINTING INKS, PAINTS, ALKYD RESIN ENAMELS, PLASTICS, PAPER COATING, WALLPAPER, LEATHER FINISHES, BOOK CLOTH, CARBON PAPER & ARTISTS' COLORS
SRI

6.2 Methods of Manufacturing

SRI

6.3 Consumption Patterns

ESSENTIALLY 100% AS A PIGMENT
SRI

6.4 U.S. Production

(1979) 3.36X10+7 GRAMS
SRI
(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS
SRI

6.5 U.S. Imports

(1979) 3.00X10+4 GRAMS (PRINCPL CUSTMS DISTS)
SRI
(1981) No Data
SRI

6.6 U.S. Exports

(1979) No Data
SRI
(1981) No Data
SRI

6.7 General Manufacturing Information

EPA TSCA Commercial Activity Status
Ethanaminium, N-[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, molybdatetungstatephosphate: ACTIVE

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Note
Pictograms displayed are for 98.6% (417 of 423) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 1.4% (6 of 423) of reports.
Pictogram(s)
Corrosive
Environmental Hazard
Signal
Danger
GHS Hazard Statements

H318 (95.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

H400 (55.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

H410 (97.9%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

H413 (29.1%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P264+P265, P273, P280, P305+P354+P338, P317, P391, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 423 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 6 of 423 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 8 notifications provided by 417 of 423 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

7.1.2 Hazard Classes and Categories

Eye Dam. 1 (95.3%)

Aquatic Acute 1 (55.6%)

Aquatic Chronic 1 (97.9%)

Aquatic Chronic 4 (29.1%)

7.2 Regulatory Information

REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
Ethanaminium, N-4-4-(diethylamino)phenyl4-(ethylamino)-1-naphthalenylmethylene-2,5-cyclohexadien-1-ylidene-N-ethyl-, molybdatetungstatephosphate: Does not have an individual approval but may be used under an appropriate group standard

8 Literature

8.1 Consolidated References

8.2 NLM Curated PubMed Citations

8.3 Springer Nature References

8.4 Chemical Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

9.5 Chemical-Gene Co-Occurrences in Patents

10 Classification

10.1 MeSH Tree

10.2 ChEBI Ontology

10.3 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  2. EPA Chemicals under the TSCA
    Ethanaminium, N-[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, molybdatetungstatephosphate
    https://www.epa.gov/chemicals-under-tsca
  3. EPA DSSTox
    4-{[4-(Diethylamino)phenyl][4-(ethylamino)-2-naphthyl]methylene}-N,N-diethylcyclohexa-2,5-dien-1-iminium
    https://comptox.epa.gov/dashboard/DTXSID10924147
  4. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    Ethanaminium, N-[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, molybdatetungstatephosphate
    https://chem.echa.europa.eu/100.014.010
    Ethanaminium, N-[4-[[4-(diethylamino)phenyl][4-(ethylamino)-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, molybdatetungstatephosphate (EC: 215-410-7)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/97030
  5. Hazardous Substances Data Bank (HSDB)
  6. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
    Ethanaminium, N-4-4-(diethylamino)phenyl4-(ethylamino)-1-naphthalenylmethylene-2,5-cyclohexadien-1-ylidene-N-ethyl-, molybdatetungstatephosphate
    https://www.epa.govt.nz/industry-areas/hazardous-substances/guidance-for-importers-and-manufacturers/hazardous-substances-databases/
  7. ChEBI
  8. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    LICENSE
    Copyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://haz-map.com/About
  9. Springer Nature
  10. Wikidata
  11. PubChem
  12. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  13. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  14. PATENTSCOPE (WIPO)
CONTENTS