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Menthyl hydroperoxide

PubChem CID
117329
Structure
Menthyl hydroperoxide_small.png
Menthyl hydroperoxide_3D_Structure.png
Molecular Formula
Synonyms
  • Menthyl hydroperoxide
  • 26762-92-5
  • 37837-09-5
  • EINECS 253-683-4
  • 2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane
Molecular Weight
172.26 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Menthyl hydroperoxide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroperoxy-4-methyl-1-propan-2-ylcyclohexane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H20O2/c1-7(2)9-5-4-8(3)6-10(9)12-11/h7-11H,4-6H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1CCC(C(C1)OO)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H20O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

26762-92-5

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 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
172.26 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
172.146329876 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
172.146329876 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
29.5 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
134
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
3
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

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Industry Uses

Intermediates

6.1.2 Consumer Uses

Intermediates

6.2 U.S. Production

Aggregated Product Volume

2019: <1,000,000 lb

2018: <1,000,000 lb

2017: <1,000,000 lb

2016: <1,000,000 lb

6.3 General Manufacturing Information

Industry Processing Sectors
All Other Basic Organic Chemical Manufacturing
EPA TSCA Commercial Activity Status
Cyclohexane, 1-methyl-4-(1-methylethyl)-, monohydroperoxy deriv.: ACTIVE

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Flammable
Corrosive
Health Hazard
Signal
Danger
GHS Hazard Statements

H242 (98.4%): Heating may cause a fire [Danger Self-reactive substances and mixtures; Organic peroxides]

H314 (98.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

H318 (82.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

H373 (85.5%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

Precautionary Statement Codes

P210, P234, P235, P240, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P370+P378, P403, P405, P410, P411, P420, 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 62 reports by companies from 9 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

Org. Perox. F (98.4%)

Skin Corr. 1A (98.4%)

Eye Irrit. 2 (82.3%)

STOT RE 2 (85.5%)

7.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Cyclohexane, 1-methyl-4-(1-methylethyl)-, monohydroperoxy derivative
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
Cyclohexane, 1-methyl-4-(1-methylethyl)-, monohydroperoxy deriv.: 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

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 ChemIDplus

10.2 UN GHS Classification

10.3 NORMAN Suspect List Exchange Classification

10.4 EPA DSSTox Classification

10.5 EPA TSCA and CDR Classification

10.6 EPA Substance Registry Services Tree

10.7 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Cyclohexane, 1-methyl-4-(1-methylethyl)-, monohydroperoxy derivative
    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/
    Hydroperoxide, 5-methyl-2-(1-methylethyl)cyclohexyl
    https://commonchemistry.cas.org/detail?cas_rn=39811-34-2
    Cyclohexane, methyl(1-methylethyl)-, hydroperoxide
    https://commonchemistry.cas.org/detail?cas_rn=37837-09-5
    Cyclohexane, 1-methyl-4-(1-methylethyl)-, monohydroperoxy deriv.
    https://commonchemistry.cas.org/detail?cas_rn=26762-92-5
  3. ChemIDplus
    Cyclohexane, 1-methyl-4-(1-methylethyl)-, monohydroperoxy deriv.
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0026762925
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. 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
    Cyclohexane, 1-methyl-4-(1-methylethyl)-, monohydroperoxy deriv.
    https://www.epa.gov/chemical-data-reporting
  5. EPA Chemicals under the TSCA
    Cyclohexane, 1-methyl-4-(1-methylethyl)-, monohydroperoxy deriv.
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  6. EPA DSSTox
    5-Methyl-2-(propan-2-yl)cyclohexane-1-peroxol
    https://comptox.epa.gov/dashboard/DTXSID40865317
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  7. 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
    Menthane, monohydroperoxy derivative
    https://chem.echa.europa.eu/100.043.610
  8. 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/
  9. Japan Chemical Substance Dictionary (Nikkaji)
  10. Wikidata
    paramenthane 3-hydroperoxide
    https://www.wikidata.org/wiki/Q15634273
  11. PubChem
  12. GHS Classification (UNECE)
  13. 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/
  14. EPA Substance Registry Services
  15. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  16. PATENTSCOPE (WIPO)
CONTENTS