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Sandalore

PubChem CID
103212
Structure
Sandalore_small.png
Sandalore_3D_Structure.png
Molecular Formula
Synonyms
  • Sandalore
  • 65113-99-7
  • 3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pentan-2-ol
  • 5-(2,2,3-TRIMETHYL-3-CYCLOPENTENYL)-3-METHYL-PENTAN-2-OL
  • 3-Campholenyl-2-butanol
Molecular Weight
210.36 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
Sandalore.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pentan-2-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H26O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h7,10,12-13,15H,6,8-9H2,1-5H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=CCC(C1(C)C)CCC(C)C(C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H26O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

65113-99-7

2.3.2 Deprecated CAS

234439-27-1

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.3.7 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 3-methyl-5-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-pentanol
  • pentamethylcyclopent-3-ene-butanol
  • Sandalore

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
210.36 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.9
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
1
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
210.198365449 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
210.198365449 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
20.2 Ų
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
240
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

3.3 Chemical Classes

3.3.1 Fragrances

Fragrance Ingredient (5-(2,2,3-Trimethyl-3-cyclopentenyl)-3-methylpentan-2-ol) -> IFRA transparency List

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
Source of Spectrum
Adams' Essential Oil Components (GC-MS), Version 4
Copyright
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy)
Copyright
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Thumbnail
Thumbnail

4.2 IR Spectra

4.2.1 FTIR Spectra

Technique
NEAT
Source of Sample
Sprouse Scientific Systems, Inc.
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Pharmacology and Biochemistry

7.1 MeSH Pharmacological Classification

Perfume
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell, especially a fluid containing fragrant natural oils extracted from flowers, woods, etc., or similar synthetic oils. (Random House Unabridged Dictionary, 2d ed) (See all compounds classified as Perfume.)

8 Use and Manufacturing

8.1 Uses

8.1.1 Use Classification

Fragrance Ingredients

8.1.2 Industry Uses

  • Odor agents
  • Fragrance

8.1.3 Consumer Uses

  • Processing aids not otherwise specified
  • Fragrance

8.1.4 Household Products

Household & Commercial/Institutional Products

Information on 15 consumer products that contain Pentamethylcyclopent-3-Ene-Butanol in the following categories is provided:

• Auto Products

• Inside the Home

• Personal Care

8.2 IFRA Fragrance Standards

IFRA Substance
5-(2,2,3-Trimethyl-3-cyclopentenyl)-3-methylpentan-2-ol
Synonyms
3-Cyclopentene-1-butanol, .α.,.β.,2,2,3-pentamethyl-; 3-Methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pentan-2-ol; a,b,2,2,3-Pentamethylcyclopent-3-ene-1-butanol; Sandal Series G (Commercial name); Sandalore (Commercial name)
Amendment
49
IFRA Standard type
Restriction: This material should be used only in the limited quantity as stated in the Standard
Intrinsic property driving the risk management measure
DERMAL SENSITIZATION
Flavor use consideration
Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards.

8.2.1 Restriction Limits in the Finished Product (%)

Category 1 (%)
0.21 [Products applied to the lips]
Category 2 (%)
0.062 [Products applied to the axillae]
Category 3 (%)
1.2 [Products applied to the face/body using fingertips]
Category 4 (%)
1.2 [Products related to fine fragrances]
Category 5A (%)
0.28999999999999998 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
Category 5B (%)
0.28999999999999998 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Category 5C (%)
0.28999999999999998 [Products applied to the hands using the hands (palms), primarily leave-on (Hand cream)]
Category 5D (%)
0.28999999999999998 [Products applied to babies using the hands (palms), primarily leave-on (Baby cream, oil, talc)]
Category 6 (%)
0.68 [Products with oral and lip exposure]
Category 7A (%)
2.4 [Rinse-off products applied to the hair with some hand contact]
Category 7B (%)
2.4 [Leave-on products applied to the hair with some hand contact]
Category 8 (%)
0.12 [Products with significant anogenital exposure (tampon)]
Category 9 (%)
2.2999999999999998 [Products with body and hand exposure, primarily rinse off]
Category 10A (%)
8.1 [Household care products with mostly hand contact (excluding aerosol/spray products)]
Category 10B (%)
8.1 [Household care products with mostly hand contact (household aerosol/spray products)]
Category 11A (%)
4.5 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure]
Category 11B (%)
4.5 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure]
Category 12 (%)
No Restriction [Other air care products not intended for direct skin contact, minimal or insignificant transfer to skin]

8.3 U.S. Production

Aggregated Product Volume

2019: 100,000 - <500,000 lb

2018: 500,000 - <1,000,000 lb

2017: 100,000 - <500,000 lb

2016: 100,000 - <500,000 lb

8.4 General Manufacturing Information

Industry Processing Sectors
  • Miscellaneous Manufacturing
  • Soap, Cleaning Compound, and Toilet Preparation Manufacturing
  • All Other Chemical Product and Preparation Manufacturing
EPA TSCA Commercial Activity Status
3-Cyclopentene-1-butanol, .alpha.,.beta.,2,2,3-pentamethyl-: ACTIVE

9 Safety and Hazards

9.1 Hazards Identification

9.1.1 GHS Classification

Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements

H319 (17.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H411 (95.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P264+P265, P273, P280, P305+P351+P338, P337+P317, 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 1862 reports by companies from 14 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.

9.1.2 Hazard Classes and Categories

Eye Irrit. 2 (17.6%)

Aquatic Chronic 2 (95.5%)

9.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 3-Cyclopentene-1-butanol, .alpha.,.beta.,2,2,3-pentamethyl-
New Zealand EPA Inventory of Chemical Status
3-Cyclopentene-1-butanol, .alpha.,.beta.,2,2,3-pentamethyl-: Does not have an individual approval but may be used under an appropriate group standard

10 Literature

10.1 Consolidated References

10.2 NLM Curated PubMed Citations

10.3 Springer Nature References

10.4 Chemical Co-Occurrences in Literature

10.5 Chemical-Gene Co-Occurrences in Literature

10.6 Chemical-Disease Co-Occurrences in Literature

11 Patents

11.1 Depositor-Supplied Patent Identifiers

11.2 WIPO PATENTSCOPE

11.3 Chemical Co-Occurrences in Patents

11.4 Chemical-Disease Co-Occurrences in Patents

11.5 Chemical-Gene Co-Occurrences in Patents

12 Classification

12.1 MeSH Tree

12.2 ChemIDplus

12.3 UN GHS Classification

12.4 NORMAN Suspect List Exchange Classification

12.5 Consumer Product Information Database Classification

12.6 EPA TSCA and CDR Classification

12.7 EPA Substance Registry Services Tree

12.8 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    3-Cyclopentene-1-butanol, .alpha.,.beta.,2,2,3-pentamethyl-
    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. ChemIDplus
    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
    3-Cyclopentene-1-butanol, .alpha.,.beta.,2,2,3-pentamethyl-
    https://www.epa.gov/chemical-data-reporting
  5. EPA Chemicals under the TSCA
    3-Cyclopentene-1-butanol, .alpha.,.beta.,2,2,3-pentamethyl-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  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
    α,β,2,2,3-pentamethylcyclopent-3-ene-1-butanol
    https://echa.europa.eu/substance-information/-/substanceinfo/100.059.485
    α,β,2,2,3-pentamethylcyclopent-3-ene-1-butanol (EC: 265-453-0)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/80003
  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
    5-(2,2,3-Trimethyl-3-cyclopentenyl)-3-methylpentan-2-ol
    https://ifrafragrance.org/priorities/ingredients/ifra-transparency-list
    5-(2,2,3-Trimethyl-3-cyclopentenyl)-3-methylpentan-2-ol
    https://ifrafragrance.org/standards/IFRA_STD_212.pdf
  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. 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/
  11. Japan Chemical Substance Dictionary (Nikkaji)
  12. SpectraBase
  13. Springer Nature
  14. Wikidata
  15. Wikipedia
  16. PubChem
  17. 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
    pentamethylcyclopent-3-ene-butanol
    https://www.ncbi.nlm.nih.gov/mesh/2027656
  18. GHS Classification (UNECE)
  19. 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/
  20. EPA Substance Registry Services
  21. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  22. PATENTSCOPE (WIPO)
CONTENTS