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2,2,4,6,6-Pentamethylheptane

PubChem CID
26058
Structure
2,2,4,6,6-Pentamethylheptane_small.png
2,2,4,6,6-Pentamethylheptane_3D_Structure.png
Molecular Formula
Synonyms
  • 2,2,4,6,6-PENTAMETHYLHEPTANE
  • 13475-82-6
  • Heptane, 2,2,4,6,6-pentamethyl-
  • Permethyl 99A
  • UNII-A8289P68Y2
Molecular Weight
170.33 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-02-01
Description
2,2,4,6,6-pentamethylheptane is a branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4.
2,2,4,6,6-Pentamethylheptane has been reported in Tuber borchii with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,2,4,6,6-Pentamethylheptane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2,4,6,6-pentamethylheptane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

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

2.2 Molecular Formula

C12H26
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

13475-82-6
31807-55-3

2.3.2 Deprecated CAS

132702-84-2
97659-99-9

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 ChEBI ID

2.3.6 DSSTox Substance ID

2.3.7 Nikkaji Number

2.3.8 RXCUI

2.3.9 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 2,2,4,6,6-pentamethylheptane
  • PMH cpd

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
170.33 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.6
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
170.203450829 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
170.203450829 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
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
104
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
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

Clear colorless liquid; [Sigma-Aldrich MSDS]

3.2.2 Kovats Retention Index

Standard non-polar
996 , 999 , 1003 , 994 , 990.04 , 992.84 , 994.39 , 994 , 994 , 997
Semi-standard non-polar
990 , 997 , 997 , 985 , 989 , 987.85 , 990.16 , 992.02 , 990 , 990.5 , 980 , 995 , 995 , 995 , 992.6 , 1007.3
Standard polar
957 , 954 , 956 , 943 , 915 , 915

3.3 SpringerMaterials Properties

3.4 Chemical Classes

Other Classes -> Aliphatics, Saturated (>C11)

3.4.1 Cosmetics

Cosmetic ingredients (Isododecane) -> CIR (Cosmetic Ingredient Review)

3.4.2 Fragrances

Fragrance Ingredient (Isododecane) -> IFRA transparency List

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian A-60D
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

1 of 2
Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Instrument Name
Varian HA-100
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 7
View All
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
FINNIGAN-MAT 4500
Instrument Type
CI-B
Ionization Mode
positive
Top 5 Peaks

57 99.99

85 45.13

99 39.85

113 29.83

71 29.07

Thumbnail
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License
CC BY-NC-SA
2 of 7
View All
NIST Number
21999
Library
Main library
Total Peaks
22
m/z Top Peak
57
m/z 2nd Highest
56
m/z 3rd Highest
41
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4.2.2 Other MS

Authors
IIDA Y, DAISHIMA S, FAC. OF ENGINEERING, SEIKEI UNIV.
Instrument
FINNIGAN-MAT 4500
Instrument Type
CI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 120 eV
Top 5 Peaks

57 999

85 451

99 399

113 298

71 291

Thumbnail
Thumbnail
License
CC BY-NC-SA

4.3 IR Spectra

4.3.1 FTIR Spectra

Technique
CAPILLARY CELL: NEAT
Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.3.2 Vapor Phase IR Spectra

Instrument Name
DIGILAB FTS-14
Technique
Vapor Phase
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Use and Manufacturing

7.1 Uses

Cosmetic Ingredient Review Link
CIR ingredient: Isododecane
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
Sources/Uses
Permitted for use as an inert ingredient in non-food pesticide products; [EPA]

7.1.1 Use Classification

Fragrance Ingredients

7.1.2 Household Products

Household & Commercial/Institutional Products

Information on 36 consumer products that contain Isododecane in the following categories is provided:

• Personal Care

Household & Commercial/Institutional Products

Information on 8 consumer products that contain 2,2,4,6,6-Pentamethylheptane in the following categories is provided:

• Personal Care

7.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Heptane, 2,2,4,6,6-pentamethyl-: ACTIVE
EPA TSCA Commercial Activity Status
Isododecane: ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

1 of 2
View All
Note
Pictograms displayed are for 99.9% (1776 of 1778) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 0.1% (2 of 1778) of reports.
Pictogram(s)
Flammable
Health Hazard
Signal
Danger
GHS Hazard Statements

H226 (22.1%): Flammable liquid and vapor [Warning Flammable liquids]

H304 (99.3%): 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 1778 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 2 of 1778 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 12 notifications provided by 1776 of 1778 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

Flam. Liq. 3 (22.1%)

Asp. Tox. 1 (99.3%)

Flam. Liq. 3 (84%)

Asp. Tox. 1 (77.1%)

Eye Irrit. 2 (14.1%)

STOT SE 3 (17.7%)

Aquatic Acute 1 (14.1%)

Aquatic Chronic 1 (14.1%)

Aquatic Chronic 4 (59.4%)

8.1.3 Hazards Summary

May cause irritation; [Sigma-Aldrich MSDS]

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Heptane, 2,2,4,6,6-pentamethyl-
The Australian Inventory of Industrial Chemicals
Chemical: Isododecane
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
Heptane, 2,2,4,6,6-pentamethyl-: 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.
New Zealand EPA Inventory of Chemical Status
Isododecane: 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.

9 Literature

9.1 Consolidated References

9.2 NLM Curated PubMed Citations

9.3 Springer Nature References

9.4 Chemical Co-Occurrences in Literature

9.5 Chemical-Gene Co-Occurrences in Literature

9.6 Chemical-Disease 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 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

12 Classification

12.1 MeSH Tree

12.2 ChEBI Ontology

12.3 ChemIDplus

12.4 UN GHS Classification

12.5 EPA CPDat Classification

12.6 NORMAN Suspect List Exchange Classification

12.7 EPA DSSTox Classification

12.8 Consumer Product Information Database Classification

12.9 EPA TSCA and CDR Classification

12.10 LOTUS Tree

12.11 EPA Substance Registry Services Tree

12.12 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
  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. EPA Chemicals under the TSCA
    Heptane, 2,2,4,6,6-pentamethyl-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. 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
    2,2,4,6,6-pentamethylheptane
    https://chem.echa.europa.eu/100.033.401
  7. 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
  8. International Fragrance Association (IFRA)
    LICENSE
    (c) The International Fragrance Association, 2007-2021. All rights reserved.
    https://ifrafragrance.org/links/copyright
  9. 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/
  10. ChEBI
  11. 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/
    2,2,4,6,6-Pentamethylheptane
    https://www.wikidata.org/wiki/Q27147086
  12. Consumer Product Information Database (CPID)
    LICENSE
    Copyright (c) 2024 DeLima Associates. All rights reserved. Unless otherwise indicated, all materials from CPID are copyrighted by DeLima Associates. 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://www.whatsinproducts.com/contents/view/1/6
    Consumer Products Category Classification
    https://www.whatsinproducts.com/
  13. Cosmetic Ingredient Review (CIR)
  14. EPA Chemical and Products Database (CPDat)
  15. 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
    2,2,4,6,6-Pentamethylheptane
    https://haz-map.com/Agents/14539
  16. Japan Chemical Substance Dictionary (Nikkaji)
  17. KNApSAcK Species-Metabolite Database
  18. Natural Product Activity and Species Source (NPASS)
  19. MassBank Europe
  20. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  21. 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
    Heptane, 2,2,4,6,6-pentamethyl-
    http://www.nist.gov/srd/nist1a.cfm
  22. SpectraBase
    HEPTANE, 2,2,4,6,6-PENTAMETHYL-
    https://spectrabase.com/spectrum/3dwhEtZcrct
    Heptane, 2,2,4,6,6-pentamethyl-
    https://spectrabase.com/spectrum/Lj3wxk2Jk7c
    HEPTANE, 2,2,4,6,6-PENTAMETHYL-,
    https://spectrabase.com/spectrum/J5n0I2FMqko
  23. NLM RxNorm Terminology
    LICENSE
    The RxNorm Terminology is created by the National Library of Medicine (NLM) and is in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from NLM. Credit to the U.S. National Library of Medicine as the source is appreciated but not required. The full RxNorm dataset requires a free license.
    https://www.nlm.nih.gov/research/umls/rxnorm/docs/termsofservice.html
  24. NMRShiftDB
  25. Springer Nature
  26. SpringerMaterials
  27. Wikidata
  28. PubChem
  29. 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
    2,2,4,6,6-pentamethylheptane
    https://www.ncbi.nlm.nih.gov/mesh/67469781
  30. GHS Classification (UNECE)
  31. 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/
  32. EPA Substance Registry Services
  33. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  34. PATENTSCOPE (WIPO)
CONTENTS