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Calcium nitrate tetrahydrate

PubChem CID
16211656
Structure
Calcium nitrate tetrahydrate_small.png
Molecular Formula
Synonyms
  • Calcium nitrate tetrahydrate
  • 13477-34-4
  • Calcium dinitrate tetrahydrate
  • Nitric acid, calcium salt, tetrahydrate
  • MFCD00149604
Molecular Weight
236.15 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-07-12
  • Modify:
    2025-01-11
Description
Calcium nitrate tetrahydrate is a hydrate that is the tetrahydrate form of calcium nitrate. It is a hydrate, a calcium salt and an inorganic nitrate salt. It contains a calcium nitrate.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Calcium nitrate tetrahydrate.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;dinitrate;tetrahydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/Ca.2NO3.4H2O/c;2*2-1(3)4;;;;/h;;;4*1H2/q+2;2*-1;;;;
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.[Ca+2]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

CaH8N2O10
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

13477-34-4

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 ChEBI ID

2.3.5 DSSTox Substance ID

2.3.6 Wikidata

2.3.7 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • calcium nitrate
  • calcium nitrate tetrahydrate

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
236.15 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
235.9804853 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
235.9804853 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
130 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
18.8
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
7
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Colorless hygroscopic crystals; [Sigma-Aldrich MSDS]

3.3 Chemical Classes

Metals -> Metals, Inorganic Compounds

4 Spectral Information

4.1 IR Spectra

4.1.1 FTIR Spectra

1 of 2
Technique
KBr WAFER
Source of Sample
Mallinckrodt Inc., St. Louis, Missouri
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Technique
KBr WAFER
Source of Sample
Mallinckrodt Inc., St. Louis, Missouri
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.1.2 ATR-IR Spectra

Source of Sample
Sigma-Aldrich
Catalog Number
237124
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Raman Spectra

1 of 2
Instrument Name
Bio-Rad FTS 175C with Raman accessory
Technique
FT-Raman
Source of Sample
Fluka Chemie AG, Buchs, Switzerland
Catalog Number
21195
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Instrument Name
Bio-Rad FTS 175C with Raman accessory
Technique
FT-Raman
Source of Sample
Fluka Chemie AG, Buchs, Switzerland
Catalog Number
21195
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 Uses

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Note
Pictograms displayed are for 99.7% (346 of 347) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 0.3% (1 of 347) of reports.
Pictogram(s)
Oxidizer
Corrosive
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements

H272 (55.6%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids]

H302 (49.3%): Harmful if swallowed [Warning Acute toxicity, oral]

H318 (49.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

H371 (40.1%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]

H373 (40.1%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

Precautionary Statement Codes

P210, P220, P260, P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P308+P316, P317, P319, P330, P370+P378, P405, 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 347 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 1 of 347 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 11 notifications provided by 346 of 347 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.

8.1.2 Hazard Classes and Categories

Ox. Sol. 2 (55.6%)

Acute Tox. 4 (49.3%)

Eye Dam. 1 (49.3%)

STOT SE 2 (40.1%)

STOT RE 2 (40.1%)

8.1.3 Hazards Summary

A mild skin and eye irritant; [RTECS] An eye and mild skin irritant; An oxidizer that may intensify fire; Targets the blood and CNS; [Sigma-Aldrich MSDS] See Calcium nitrate.

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Nitric acid, calcium salt, tetrahydrate
New Zealand EPA Inventory of Chemical Status
Calcium nitrate, tetrahydrate: Does not have an individual approval but may be used under an appropriate group standard

8.3 Other Safety Information

Chemical Assessment

IMAP assessments - Nitric acid, calcium salt, tetrahydrate: Human health tier I assessment

IMAP assessments - Nitric acid, calcium salt, tetrahydrate: Environment tier I assessment

9 Toxicity

9.1 Toxicological Information

9.1.1 Adverse Effects

Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

10 Literature

10.1 Consolidated References

10.2 NLM Curated PubMed Citations

10.3 Springer Nature References

10.4 Chemical Co-Occurrences in Literature

10.5 Chemical-Gene Co-Occurrences in Literature

10.6 Chemical-Disease Co-Occurrences in Literature

11 Patents

11.1 Depositor-Supplied Patent Identifiers

11.2 WIPO PATENTSCOPE

11.3 Chemical Co-Occurrences in Patents

11.4 Chemical-Disease Co-Occurrences in Patents

11.5 Chemical-Gene Co-Occurrences in Patents

12 Classification

12.1 MeSH Tree

12.2 ChEBI Ontology

12.3 CAMEO Chemicals

12.4 UN GHS Classification

12.5 EPA CPDat Classification

12.6 NORMAN Suspect List Exchange Classification

12.7 EPA DSSTox Classification

12.8 EPA Substance Registry Services Tree

12.9 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
  2. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. 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
  4. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  5. 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/
  6. ChEBI
  7. EPA Chemical and Products Database (CPDat)
  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
    Calcium nitrate tetrahydrate
    https://haz-map.com/Agents/12694
  9. SpectraBase
    NITRIC ACID, CALCIUM SALT, TETRAHYDRATE
    https://spectrabase.com/spectrum/3dutbUoqBz7
  10. Springer Nature
  11. Wikidata
    calcium nitrate tetrahydrate
    https://www.wikidata.org/wiki/Q3877363
  12. Wikipedia
  13. PubChem
  14. 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
  15. GHS Classification (UNECE)
  16. CAMEO Chemicals
    LICENSE
    CAMEO Chemicals and all other CAMEO products are available at no charge to those organizations and individuals (recipients) responsible for the safe handling of chemicals. However, some of the chemical data itself is subject to the copyright restrictions of the companies or organizations that provided the data.
    https://cameochemicals.noaa.gov/help/reference/terms_and_conditions.htm?d_f=false
    CAMEO Chemical Reactivity Classification
    https://cameochemicals.noaa.gov/browse/react
  17. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  18. EPA Substance Registry Services
  19. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  20. PATENTSCOPE (WIPO)
  21. NCBI
CONTENTS