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Jasmine lactone

PubChem CID
5352626
Structure
Jasmine lactone_small.png
Jasmine lactone_3D_Structure.png
Molecular Formula
Synonyms
  • Jasmine lactone
  • 25524-95-2
  • (Z)-7-DECEN-5-OLIDE
  • Jasmin lactone
  • cis-Jasmin lactone
Molecular Weight
168.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-31
Description
Jasmine lactone is a delta-lactone.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Jasmine lactone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[(Z)-pent-2-enyl]oxan-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

XPPALVZZCMPTIV-ARJAWSKDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC/C=C\CC1CCCC(=O)O1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H16O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

25524-95-2

2.3.2 Deprecated CAS

68170-58-1
100428-67-9

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 FEMA Number

2.3.8 JECFA Number

247

2.3.9 Nikkaji Number

2.3.10 Wikidata

2.3.11 Wikipedia

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
168.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.4
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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
168.115029749 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
168.115029749 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 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
173
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
1
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 Physical Description

colourless to light yellow liquid with a coconut, fatty, fruity, peach, jasmine, woody, balsamic odour

3.2.2 Solubility

soluble in alcohol and ether; insoluble in water and fat

3.2.3 Density

0.979-0.989

3.2.4 Refractive Index

1.477

3.2.5 Kovats Retention Index

Standard non-polar
1442
Semi-standard non-polar
1517.8
Standard polar
2255 , 2259 , 2245 , 2256 , 2272 , 2273 , 2274 , 2278 , 2290 , 2226 , 2253 , 2257 , 2236 , 2239

3.3 Chemical Classes

3.3.1 Food Additives

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

3.3.2 Fragrances

Fragrance Ingredient (5-Hydroxy-7-decenoic acid delta-lactone) -> IFRA transparency List
Fragrance
S120 | DUSTCT2024 | Substances from Second NORMAN Collaborative Dust Trial | DOI:10.5281/zenodo.13835254

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
333341
Library
Main library
Total Peaks
103
m/z Top Peak
99
m/z 2nd Highest
71
m/z 3rd Highest
55
Thumbnail
Thumbnail
2 of 3
View All
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

4.1.2 MS-MS

NIST Number
1053039
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
169.1223
Total Peaks
24
m/z Top Peak
151
m/z 2nd Highest
112.9
m/z 3rd Highest
133
Thumbnail
Thumbnail

6 Chemical Vendors

7 Drug and Medication Information

7.1 FDA National Drug Code Directory

7.2 Drug Labels

Active ingredient and drug

8 Food Additives and Ingredients

8.1 Food Additive Classes

JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT;
Flavoring Agents

8.2 FEMA Flavor Profile

Fruit

8.3 FDA Substances Added to Food

Used for (Technical Effect)
FLAVORING AGENT OR ADJUVANT
FEMA Number
3745
GRAS Number
14
JECFA Flavor Number
247

8.4 Evaluations of the Joint FAO / WHO Expert Committee on Food Additives - JECFA

1 of 2
Chemical Name
5-HYDROXY-7-DECENOIC ACID delta-LACTONE
Evaluation Year
1997
ADI
No safety concern at current levels of intake when used as a flavouring agent
Tox Monograph
2 of 2
Chemical Name
JASMINE LACTONE
Evaluation Year
1997
ADI
No safety concern at current levels of intake when used as a flavouring agent
Tox Monograph

9 Use and Manufacturing

9.1 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

9.1.1 Use Classification

Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index

9.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
2H-Pyran-2-one, tetrahydro-6-(2Z)-2-penten-1-yl-: ACTIVE

10 Safety and Hazards

10.1 Hazards Identification

10.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 79% (124 of 157) of all reports. Pictograms displayed are for 21% (33 of 157) of reports that indicate hazard statements.
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H315 (17.2%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (17.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (17.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, 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 157 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 124 of 157 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 4 notifications provided by 33 of 157 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.

10.1.2 Hazard Classes and Categories

Skin Irrit. 2 (17.2%)

Eye Irrit. 2A (17.2%)

STOT SE 3 (17.2%)

10.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 2H-Pyran-2-one, tetrahydro-6-(2-pentenyl)-, (Z)-
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
2H-Pyran-2-one, tetrahydro-6-(2Z)-2-pentenyl-: Does not have an individual approval but may be used under an appropriate group standard

10.3 Other Safety Information

Chemical Assessment
IMAP assessments - 2H-Pyran-2-one, tetrahydro-6-(2-pentenyl)-, (Z)-: Environment tier I assessment

11 Literature

11.1 Consolidated References

11.2 Springer Nature References

11.3 Chemical Co-Occurrences in Literature

11.4 Chemical-Gene Co-Occurrences in Literature

11.5 Chemical-Disease Co-Occurrences in Literature

12 Patents

12.1 Depositor-Supplied Patent Identifiers

12.2 WIPO PATENTSCOPE

12.3 Chemical Co-Occurrences in Patents

12.4 Chemical-Disease Co-Occurrences in Patents

12.5 Chemical-Gene Co-Occurrences in Patents

13 Classification

13.1 ChEBI Ontology

13.2 ChemIDplus

13.3 UN GHS Classification

13.4 EPA CPDat Classification

13.5 NORMAN Suspect List Exchange Classification

13.6 EPA DSSTox Classification

13.7 EPA TSCA and CDR Classification

13.8 MolGenie Organic Chemistry Ontology

14 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    2H-Pyran-2-one, tetrahydro-6-(2-pentenyl)-, (Z)-
    https://services.industrialchemicals.gov.au/search-assessments/
    2H-Pyran-2-one, tetrahydro-6-(2-pentenyl)-, (Z)-
    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 Chemicals under the TSCA
    2H-Pyran-2-one, tetrahydro-6-(2Z)-2-penten-1-yl-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    Tetrahydro-6-(2Z)-2-penten-1-yl-2H-pyran-2-one
    https://comptox.epa.gov/dashboard/DTXSID30904360
    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
    (Z)-tetrahydro-6-(2-pentenyl)-2H-pyran-2-one
    https://chem.echa.europa.eu/100.042.780
  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. DailyMed
  12. EPA Chemical and Products Database (CPDat)
    Tetrahydro-6-(2Z)-2-pentenyl-2H-Pyran-2-one
    https://comptox.epa.gov/dashboard/DTXSID30904360#exposure
  13. FDA Substances Added to Food
    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
  14. Flavor and Extract Manufacturers Association (FEMA)
  15. Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    LICENSE
    Permission from WHO is not required for the use of WHO materials issued under the Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Intergovernmental Organization (CC BY-NC-SA 3.0 IGO) licence.
    https://www.who.int/about/policies/publishing/copyright
  16. 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/
  17. Japan Chemical Substance Dictionary (Nikkaji)
  18. National Drug Code (NDC) Directory
    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
  19. 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
    2H-Pyran-2-one, tetrahydro-6-(2-pentenyl)-, (Z)-
    http://www.nist.gov/srd/nist1a.cfm
  20. SpectraBase
    2H-Pyran-2-one, tetrahydro-6-(2-pentenyl)-, (Z)-
    https://spectrabase.com/spectrum/FJIZRqO2qwJ
  21. Springer Nature
  22. Wikidata
  23. Wikipedia
  24. PubChem
  25. GHS Classification (UNECE)
  26. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  27. PATENTSCOPE (WIPO)
CONTENTS