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Grossman's sealer

PubChem CID
5152822
Structure
Grossman's sealer_small.png
Grossman's sealer_3D_Structure.png
Molecular Formula
Synonyms
  • Grossman's sealer
  • Kitol,90%(MixtureofDiastereomers)
  • 2-Propenoic acid, 2-methyl-, ethyl ester, polymer with butyl 2-propenoate, ethenylbenzene, formaldehyde, 2-hydroxyethyl 2-methyl-2-propenoate, methyl 2-methyl-2-propenoate, methyl 2-propenoate, oxiranylmethyl 2-methyl-2-propenoate, 2-propenenitrile a
Molecular Weight
98.08 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-09-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Grossman's sealer.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.2 InChIKey

QAOWNCQODCNURD-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 SMILES

[OH2+]S(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

H2O4S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

14808-79-8

2.3.2 HMDB ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

Grossman's sealer

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
98.08 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
97.96737971 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
97.96737971 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
66.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
5
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
76
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2010.01.29)

3.2 Experimental Properties

3.2.1 Physical Description

Solid

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 17O NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
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Spectra ID
Instrument Type
GC-EI-TOF
Ionization Mode
positive
Top 5 Peaks

147.0 100

148.0 15.52

227.0 12.11

149.0 7.91

131.0 4.90

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Notes
instrument=Leco Pegasus IV
2 of 3
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Source of Spectrum
HE-1986-1087-0
Copyright
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
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4.2.2 MS-MS

1 of 6
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Spectra ID
Instrument Type
Linear Ion Trap
Ionization Mode
negative
Top 5 Peaks

860.166685 0.94

879.500019 0.70

781.226922 0.69

720.416681 0.68

659.666679 0.66

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Notes
instrument=Thermo Finnigan LTQ
2 of 6
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Spectra ID
Instrument Type
Linear Ion Trap
Ionization Mode
negative
Top 5 Peaks

232.884933 100

312.890789 54.93

266.861087 3.20

330.903205 2.70

250.87025 2.25

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Notes
instrument=Thermo Finnigan LTQ

6 Chemical Vendors

7 Pharmacology and Biochemistry

7.1 Human Metabolite Information

7.1.1 Tissue Locations

Placenta

7.1.2 Cellular Locations

  • Cytoplasm
  • Endoplasmic reticulum
  • Extracellular
  • Lysosome
  • Mitochondria

7.1.3 Metabolite Pathways

8 Safety and Hazards

8.1 Stability and Reactivity

8.1.1 Reactivity Alerts

8.1.1.1 CSL Reaction Information
1 of 5
CSL No
Reactants/Reagents
Warning Message
Warning- Incorrect concentrations of sodium bromide with concentrated sulfuric acid can cause bromine gas to be released
GHS Category
Corrosive,Toxic
Reaction Class
CSL00040 Bromination BROMINE
Reference Source
User-Reported
Modified Date
5/24/18
Create Date
11/5/17
2 of 5
CSL No
Reactants/Reagents
Warning Message
Hydrogen azide is generated which is very explosive. Concentration on a rotary evaporator may lead to an explosion.
GHS Category
Explosive
Functional Group
AZIDE
Reference Source
ACS Safety Letters
Modified Date
7/8/18
Create Date
2/20/18
3 of 5
CSL No
Warning Message
Chemical & Engineering News (14 Mar 1994) Vol. 72, No. 11, pp. 4. Peter G. Urben pointed out that "eschewing halogenated solvents will not eliminate azide explosions" (C&EN, Dec. 13, 1993, page 4). And if we stop reading his letter at this point, he is correct; however, the remainder of the statement and the letter are either incorrect or inappropriate to the facts we described (C&EN, April 19, 1993, page 4). We cannot speak to the specifics of the explosion described by Victor J. Hruby, Lakmal Boteju, and Guigen Li (C&EN, Oct. 11, 1993, page 2), but in our case, we used a catalytic amount of sulfuric acid and a large excess of sodium azide. The reaction was poured into water and extracted with methylene chloride. After drying and filtering the organic layer, we concentrated it on a rotary evaporator. The explosion took place after all the solvent had been removed and the flask was being detached from the steam tube. The detonation occurred in the flask; the evaporator was destroyed by the conclusive force of the explosion. We again point to the articles by A. Hassner et al. [Angew. Chem. Int. Ed. Engl., 25, 479 (1986), and J. Org. Chem., 55, 2304 (1990)] describing the synthesis and explosive potential of polyazidomethanes. We believe strongly that diazidomethane and not hydrogen azide was the culprit in our explosion and that Urben should not attempt to change our conclusion. Our intent is to warn our colleagues of the dangers of producing this explosive chemical. We reiterate that because of this incident we no longer permit any chemical reactions with azide to be performed in the presence of a halogenated solvent in our laboratories.
GHS Category
Explosive
Functional Group
AZIDE
Reaction Scale
Not Available
Reaction Class
Azide
DOI Link
ACS letters
Reference Source
ACS Safety Letters
Modified Date
2/28/18
Create Date
2/23/18
4 of 5
CSL No
Warning Message
Upon drying the powder product was being scraped from a sintered glass funnel to complete the neutralization of the hemiacid salt when an explosion occurred. Subsequent testing determined that the peroxide dimer of acetone was the most likely cause of the explosion. This material is reported to be both shock and friction sensitive and known to sublime at room temperature.
GHS Category
Explosive
Reference Source
ACS Safety Letters
Modified Date
7/8/18
Create Date
2/27/18
5 of 5
CSL No
Reactants/Reagents
Warning Message
Abstract: Piranha solution is a dangerous and useful substance used throughout academia and industry. However, there is little peer-reviewed work on its safe use, and institutional protocols are limited in their applicability beyond their institute of origin. Here, we review institutional safety protocols for Piranha use to develop a consensus on the best safe practices and try to fill any gaps and resolve any ambiguities with reference to the related safety literature.
GHS Category
Explosive,Oxidizer
Reaction Scale
Not Available
Reaction Class
Oxidation
Additional Information
Substance ID information came from CAS Common Chemistry: https://commonchemistry.cas.org/
Reference Source
Literature Reference
Modified Date
10/15/2022
Create Date
07/28/2022

9 Associated Disorders and Diseases

Disease
Molybdenum cofactor deficiency
References

PubMed: 10102915, 8051926, 27289259, 12872846

MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de)

Disease
Metastatic melanoma
References
PubMed: 28923537

10 Literature

10.1 Consolidated References

10.2 NLM Curated PubMed Citations

10.3 Chemical Co-Occurrences in Literature

10.4 Chemical-Gene Co-Occurrences in Literature

10.5 Chemical-Disease Co-Occurrences in Literature

11 Patents

11.1 Chemical Co-Occurrences in Patents

11.2 Chemical-Disease Co-Occurrences in Patents

11.3 Chemical-Gene Co-Occurrences in Patents

12 Classification

12.1 MeSH Tree

12.2 LOTUS Tree

13 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. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  3. SpectraBase
  4. Pistoia Alliance Chemical Safety Library
    BROMINE + SULFURIC ACID + SODIUM BROMIDE
    https://safescience.cas.org/
  5. Wikidata
  6. PubChem
  7. 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
  8. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
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