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(+/-)-Isobornyl methyl ether

PubChem CID
12859587
Structure
(+/-)-Isobornyl methyl ether_small.png
(+/-)-Isobornyl methyl ether_3D_Structure.png
Molecular Formula
Synonyms
  • (+/-)-Isobornyl methyl ether
  • 5331-32-8
  • DTXSID0052174
  • ZRHVOKYSOWTPIG-KKZNHRDASA-N
  • (1R,2R,4R)-2-METHOXY-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTANE
Molecular Weight
168.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(+/-)-Isobornyl methyl ether.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3/t8-,9-,11+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ZRHVOKYSOWTPIG-KKZNHRDASA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H20O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

5331-32-8

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
168.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.3
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
1
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
168.151415257 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
168.151415257 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
9.2 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
197
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
3
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 Chemical Classes

3.2.1 Fragrances

Fragrance Ingredient (Isobornyl methyl ether) -> IFRA transparency List

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
Source of Spectrum
VC-1981-106-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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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 Use Classification

Fragrance Ingredients

7.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Bicyclo[2.2.1]heptane, 2-methoxy-1,7,7-trimethyl-, (1R,2R,4R)-rel-: ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (97.4%): 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 1443 reports by companies from 4 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 (97.4%)

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Bicyclo[2.2.1]heptane, 2-methoxy-1,7,7-trimethyl-, exo-
New Zealand EPA Inventory of Chemical Status
Bicyclo2.2.1heptane, 2-methoxy-1,7,7-trimethyl-, (1R,2R,4R)-rel-: Does not have an individual approval but may be used under an appropriate group standard

9 Literature

9.1 Chemical Co-Occurrences in Literature

10 Classification

10.1 UN GHS Classification

10.2 EPA CPDat Classification

10.3 EPA DSSTox Classification

10.4 EPA TSCA and CDR Classification

10.5 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Bicyclo[2.2.1]heptane, 2-methoxy-1,7,7-trimethyl-, exo-
    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. EPA Chemicals under the TSCA
    Bicyclo[2.2.1]heptane, 2-methoxy-1,7,7-trimethyl-, (1R,2R,4R)-rel-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    (1R,2R,4R)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane -rel-
    https://comptox.epa.gov/dashboard/DTXSID0052174
    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
    Exo-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
    https://echa.europa.eu/substance-information/-/substanceinfo/100.023.844
    Exo-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane (EC: 226-228-2)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/115107
  6. International Fragrance Association (IFRA)
    LICENSE
    (c) The International Fragrance Association, 2007-2021. All rights reserved.
    https://ifrafragrance.org/links/copyright
  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. EPA Chemical and Products Database (CPDat)
    (1R,2R,4R)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane -rel-
    https://comptox.epa.gov/dashboard/DTXSID0052174#exposure
  9. Japan Chemical Substance Dictionary (Nikkaji)
  10. SpectraBase
    2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
    https://spectrabase.com/spectrum/J0L0Oge8nwg
    2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
    https://spectrabase.com/spectrum/ELUEqbGlF9q
  11. Wikidata
    (1R,2R,4R)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane -rel-
    https://www.wikidata.org/wiki/Q81984953
  12. PubChem
  13. GHS Classification (UNECE)
  14. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS