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trans-3-Methyl-2-pentene

PubChem CID
642661
Structure
trans-3-Methyl-2-pentene_small.png
trans-3-Methyl-2-pentene_3D_Structure.png
Molecular Formula
Synonyms
  • trans-3-Methyl-2-pentene
  • 616-12-6
  • (E)-3-Methylpent-2-ene
  • (E)-3-Methyl-2-pentene
  • 3-Methyl-trans-2-pentene
Molecular Weight
84.16 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-25
Description
(E)-3-methyl-2-Pentene is a hydrocarbon.
See also: 2-Pentene, 3-methyl-, (2Z)- (annotation moved to); 2-Pentene, 3-methyl- (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
trans-3-Methyl-2-pentene.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-methylpent-2-ene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

BEQGRRJLJLVQAQ-GQCTYLIASA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC/C(=C/C)/C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C6H12
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

922-61-2

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 Nikkaji Number

2.3.7 NSC Number

2.3.8 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
84.16 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.7
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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
84.093900383 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
84.093900383 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
6
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
51.1
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
1
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
620.8 , 603.75 , 615.32 , 615.42 , 615 , 619.2 , 619.7 , 620 , 620.2 , 622.2 , 622 , 620 , 620 , 620.6 , 620.9 , 620 , 620 , 619 , 619 , 620 , 620 , 620 , 620 , 620 , 619 , 619.6 , 620.4 , 620.8 , 621 , 621.2 , 621.2 , 621.5 , 621.7 , 622 , 622 , 622.5 , 623 , 612 , 608 , 612 , 617 , 618 , 613 , 618 , 618 , 614.2 , 620 , 620 , 620 , 611 , 613 , 627 , 611 , 589.52 , 608 , 610.2 , 610.54 , 611 , 610 , 610 , 610 , 610 , 610 , 610 , 610 , 611 , 610 , 610 , 610.6 , 610.9 , 610.9 , 611 , 611 , 611 , 611.3 , 611.3 , 612 , 612.7 , 613.4 , 617 , 615 , 619 , 607 , 608 , 616.2 , 615.2 , 611 , 609 , 610 , 610 , 611 , 611 , 610 , 614
Semi-standard non-polar
612.2 , 613.1 , 613.3 , 625 , 625 , 625 , 625 , 625 , 625 , 612.3 , 612.8 , 612.46 , 613 , 610.5 , 613 , 613 , 612 , 613 , 613 , 614 , 614 , 603 , 597 , 612.5 , 623 , 624 , 617 , 608 , 619 , 603 , 601.8 , 613 , 614.8 , 615 , 615.2 , 615.5 , 615.7 , 616 , 603 , 602.4 , 612.1 , 603 , 603 , 601.55 , 602 , 602 , 603 , 605 , 605 , 613 , 612.5 , 613 , 606 , 602.6 , 613 , 613 , 600 , 613
Standard polar
650 , 662 , 660 , 672

3.3 SpringerMaterials Properties

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Instrument Name
Varian A-60
Source of Sample
Chemical Samples Company, Columbus, Ohio
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
111775
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

1 of 2
Source of Sample
Fluka AG, Buchs, Switzerland
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
VARIAN CFT-20
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 10
View All
NIST Number
491
Library
Main library
Total Peaks
58
m/z Top Peak
41
m/z 2nd Highest
69
m/z 3rd Highest
55
Thumbnail
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2 of 10
View All
NIST Number
231319
Library
Main library
Total Peaks
49
m/z Top Peak
41
m/z 2nd Highest
69
m/z 3rd Highest
55
Thumbnail
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4.3 IR Spectra

4.3.1 FTIR Spectra

1 of 2
Technique
CAPILLARY CELL: NEAT
Source of Sample
Chemical Samples Company, Columbus, Ohio
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Technique
Neat
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Aldrich
Catalog Number
111775
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.3.2 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
111775
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.3.3 Vapor Phase IR Spectra

1 of 2
Instrument Name
DIGILAB FTS-14
Technique
Vapor Phase
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
111775
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.4 Raman Spectra

Catalog Number
111775
Copyright
Copyright © 2017-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

1 of 2
View All
Pictogram(s)
Flammable
Health Hazard
Signal
Danger
GHS Hazard Statements

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

H304 (95.3%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

Precautionary Statement Codes

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, 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 64 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

Flam. Liq. 2 (100%)

Asp. Tox. 1 (95.3%)

Flam. Liq. 2 (100%)

Skin Irrit. 2 (90.7%)

Eye Irrit. 2A (90.7%)

STOT SE 3 (90.7%)

7.2 Regulatory Information

New Zealand EPA Inventory of Chemical Status
2-Pentene, 3-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Thieme References

8.4 Wiley References

8.5 Chemical Co-Occurrences in Literature

8.6 Chemical-Gene 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 ChEBI Ontology

10.2 ChemIDplus

10.3 UN GHS Classification

10.4 NORMAN Suspect List Exchange Classification

10.5 EPA DSSTox Classification

10.6 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. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. 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
  4. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. 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
  6. 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
  7. 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/
  8. ChEBI
  9. Japan Chemical Substance Dictionary (Nikkaji)
  10. 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
    2-Pentene, 3-methyl-, (E)-
    http://www.nist.gov/srd/nist1a.cfm
  11. SpectraBase
    3-Methyl-2-pentene, mixture of cis and trans
    https://spectrabase.com/spectrum/1UnBlz8fTYE
    3-Methyl-2-pentene, mixture of cis and trans
    https://spectrabase.com/spectrum/9M4koLIT1kg
    3-Methyl-2-pentene, mixture of cis and trans
    https://spectrabase.com/spectrum/3DkGvepMy3J
    3-Methyl-2-pentene, mixture of cis and trans
    https://spectrabase.com/spectrum/2U2KpxXTTtM
    3-Methyl-2-pentene, mixture of cis and trans
    https://spectrabase.com/spectrum/Bux2quOKoiJ
  12. NMRShiftDB
  13. Springer Nature
  14. SpringerMaterials
  15. 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/
  16. Wikidata
  17. Wiley
  18. PubChem
  19. GHS Classification (UNECE)
  20. 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/
  21. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  22. PATENTSCOPE (WIPO)
CONTENTS