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Longicyclene

PubChem CID
564934
Structure
Longicyclene_small.png
Molecular Formula
Synonyms
  • Longicyclene
  • 1,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-, [1S-(1.alpha.,2.alpha.,3a.beta.,4.alpha.,8a.beta.,9R*)]-
  • 1137-12-8
  • DTXSID20862561
  • WCEIQUQVIOGRBF-UHFFFAOYSA-N
Molecular Weight
204.35 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Longicyclene.png

1.2 3D Status

Conformer generation is disallowed since too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,6,6,9-tetramethyltetracyclo[5.4.0.02,9.08,10]undecane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1(CCCC2(C3C1C4C2(C4C3)C)C)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C15H24
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

1137-12-8

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 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
204.35 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
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
204.187800766 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
204.187800766 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
342
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
6
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 Kovats Retention Index

Standard non-polar
1376, 1362, 1399.1, 1409, 1371, 1370, 1368, 1378, 1370, 1378, 1366, 1376.2, 1376.2
Semi-standard non-polar
1374, 1372, 1377.2, 1372, 1371, 1375, 1376, 1392, 1371, 1371, 1368, 1374, 1371, 1373, 1401, 1374, 1380, 1374, 1376, 1378, 1382.2
Standard polar
1496, 1554.5, 1558.5, 1558.5, 1580, 1519, 1519, 1554, 1494, 1497, 1554

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
62894
Library
Main library
Total Peaks
142
m/z Top Peak
94
m/z 2nd Highest
41
m/z 3rd Highest
105
Thumbnail
Thumbnail
2 of 3
View All
NIST Number
249578
Library
Replicate library
Total Peaks
101
m/z Top Peak
94
m/z 2nd Highest
105
m/z 3rd Highest
95
Thumbnail
Thumbnail

6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

H410 (22.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P273, 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 49 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

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

Aquatic Acute 1 (100%)

Aquatic Chronic 1 (22.4%)

8 Literature

8.1 Consolidated References

8.2 Chemical Co-Occurrences in Literature

8.3 Chemical-Gene Co-Occurrences in Literature

8.4 Chemical-Disease Co-Occurrences in Literature

9 Taxonomy

10 Classification

10.1 UN GHS Classification

10.2 NORMAN Suspect List Exchange Classification

10.3 EPA Substance Registry Services Tree

11 Information Sources

  1. EPA DSSTox
    1,5,5,8a-Tetramethyldecahydro-1,2,4-(methanetriyl)azulene
    https://comptox.epa.gov/dashboard/DTXSID20862561
  2. 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
    [1S-(1α,2α,3aβ,4α,8aβ,9R*)]-decahydro-1,5,5,8a-tetramethyl-1,2,4-methenoazulene (EC: 214-504-5)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/23776
    [1S-(1α,2α,3aβ,4α,8aβ,9R*)]-decahydro-1,5,5,8a-tetramethyl-1,2,4-methenoazulene
    https://echa.europa.eu/substance-information/-/substanceinfo/100.013.185
  3. Natural Product Activity and Species Source (NPASS)
  4. 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
    1,2,4-Methenoazulene, decahydro-1,5,5,8a-tetramethyl-, [1S-(1.alpha.,2.alpha.,3a.beta.,4.alpha.,8a.beta.,9R*)]-
    http://www.nist.gov/srd/nist1a.cfm
  5. Wikidata
    2,6,6,9-tetramethyltetracyclo[5.4.0.0²,⁹.0⁸,¹⁰]undecane
    https://www.wikidata.org/wiki/Q105301376
  6. PubChem
  7. GHS Classification (UNECE)
  8. 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/
  9. EPA Substance Registry Services
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