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Dihydrodicyclopentadiene

PubChem CID
95605
Structure
Dihydrodicyclopentadiene_small.png
Dihydrodicyclopentadiene_3D_Structure.png
Molecular Formula
Synonyms
  • 4488-57-7
  • Dihydrodicyclopentadiene
  • 5,6-Dihydrodicyclopentadiene
  • 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indene
  • Tricyclo(5.2.1.0(2,6))dec-4-ene
Molecular Weight
134.22 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Dihydrodicyclopentadiene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tricyclo[5.2.1.02,6]dec-3-ene
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C10H14/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,7-10H,3-6H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

HANKSFAYJLDDKP-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1CC2CC1C3C2C=CC3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H14
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

4488-57-7

2.3.2 Deprecated CAS

52642-53-2

2.3.3 European Community (EC) Number

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 NSC Number

2.3.7 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
134.22 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
134.109550447 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
134.109550447 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
180
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
4
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 Experimental Properties

3.2.1 Physical Description

Liquid

3.2.2 Kovats Retention Index

Standard non-polar
1050.5
Standard polar
1252.7

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

1 of 2
Instrument Name
Jeol FX-90
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Instrument Name
Jeol FX-90
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 5
View All
NIST Number
113563
Library
Main library
Total Peaks
47
m/z Top Peak
66
m/z 2nd Highest
67
m/z 3rd Highest
91
Thumbnail
Thumbnail
2 of 5
View All
NIST Number
258202
Library
Main library
Total Peaks
34
m/z Top Peak
66
m/z 2nd Highest
67
m/z 3rd Highest
91
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

7.1.1 Industry Uses

Fuels and fuel additives

7.1.2 Consumer Uses

Fuels and fuel additives

7.2 U.S. Production

Aggregated Product Volume

2019: 3,356,000 lb

2018: 5,311,000 lb

2017: 2,301,000 lb

2016: 676,000 lb

7.3 General Manufacturing Information

Industry Processing Sectors
All Other Chemical Product and Preparation Manufacturing
EPA TSCA Commercial Activity Status
4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-: ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, 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 90 reports by companies from 2 notifications to the ECHA C&L Inventory.

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

Flam. Liq. 3 (100%)

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-
REACH Registered Substance

8.3 Other Safety Information

Chemical Assessment
IMAP assessments - 4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-: Human health tier I assessment

9 Literature

9.1 Consolidated References

9.2 Springer Nature References

9.3 Thieme References

9.4 Chemical Co-Occurrences in Literature

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

10.3 Chemical Co-Occurrences in Patents

10.4 Chemical-Disease Co-Occurrences in Patents

10.5 Chemical-Gene Co-Occurrences in Patents

11 Biological Test Results

11.1 BioAssay Results

12 Classification

12.1 ChemIDplus

12.2 UN GHS Classification

12.3 EPA CPDat Classification

12.4 NORMAN Suspect List Exchange Classification

12.5 EPA DSSTox Classification

12.6 EPA TSCA and CDR Classification

12.7 EPA Substance Registry Services Tree

12.8 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-
    https://services.industrialchemicals.gov.au/search-assessments/
    4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. 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/
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  5. EPA Chemical Data Reporting (CDR)
    LICENSE
    The U.S. Government retains a nonexclusive, royalty-free license to publish or reproduce these documents, or allow others to do so, for U.S. Government purposes. These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
    https://www.epa.gov/web-policies-and-procedures/epa-disclaimers#copyright
    4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-
    https://www.epa.gov/chemical-data-reporting
  6. EPA Chemicals under the TSCA
    4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  7. EPA DSSTox
    3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indene
    https://comptox.epa.gov/dashboard/DTXSID70884076
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  8. 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
    3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene
    https://chem.echa.europa.eu/100.022.527
  9. EPA Chemical and Products Database (CPDat)
    3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indene
    https://comptox.epa.gov/dashboard/DTXSID70884076#exposure
  10. Japan Chemical Substance Dictionary (Nikkaji)
  11. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    3a,4,5,6,7,7a-Hexahydro-4,7-methanoindene
    http://www.nist.gov/srd/nist1a.cfm
  12. SpectraBase
    4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-
    https://spectrabase.com/spectrum/LoBxqLzd3vH
    4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-
    https://spectrabase.com/spectrum/BJoLPhCwL22
    2-DEUTERO-ENDO-TRICYCLO[5.2.1.0(5,9)]DECENE-6
    https://spectrabase.com/spectrum/Aw0i8fISyVH
    ENDO-TRICYCLO[5.2.1.0(2,6)]DEC-3-ENE
    https://spectrabase.com/spectrum/4Y9gAd1J5g
  13. Springer Nature
  14. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  15. Wikidata
    4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-
    https://www.wikidata.org/wiki/Q82862827
  16. PubChem
  17. GHS Classification (UNECE)
  18. 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/
  19. EPA Substance Registry Services
  20. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  21. PATENTSCOPE (WIPO)
CONTENTS