6-Acetoxydihydrotheaspirane
PubChem CID
93838
Structure
Molecular Formula
Synonyms
- 6-Acetoxydihydrotheaspirane
- 5-Acetoxydihydrotheaespirane
- 57893-27-3
- 72541-09-4
- 2,6,10,10-Tetramethyl-1-oxaspiro(4.5)decan-6-yl acetate
Molecular Weight
254.36 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-18
Description
5-Acetoxydihydrotheaespirane is a member of oxolanes.
Chemical Structure Depiction
(2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl) acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LTAWGWRPOGXHBD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1CCC2(O1)C(CCCC2(C)OC(=O)C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H26O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 6-Acetoxydihydrotheaspirane
- 5-Acetoxydihydrotheaespirane
- 57893-27-3
- 72541-09-4
- 2,6,10,10-Tetramethyl-1-oxaspiro(4.5)decan-6-yl acetate
- 2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
- (2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl) acetate
- 1-Oxaspiro(4.5)decan-6-ol, 2,6,10,10-tetramethyl-, acetate
- 1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, acetate
- SCHEMBL2552553
- FEMA 3651
- DTXSID30866656
- CHEBI:173800
- 2,6,10,10-Tetramethyl-1-oxaspiro(4.5)decan-6-ol acetate
- 1-Oxaspiro(4.5)decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetate
- NS00053145
- Q18349264
- 2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]dec-6-yl acetate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
254.36 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
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
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
254.18819469 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
254.18819469 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
35.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
350
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)
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- [2alpha,5alpha(S)]-2,6,10,10-TETRAMETHYL-1-OXASPIRO[4.5]DECAN-6-YL ACETATE (annotation moved to)
- 1-Oxaspiro(4.5)decan-6-ol, 2,6,10,10-tetramethyl-, acetate,(2alpha,5alpha(S*))- (annotation moved to)
- 1-Oxaspiro4.5decan-6-ol, 2,6,10,10-tetramethyl-, acetate, (2R,5S,6S)-rel- (annotation moved to)
- Spiranol Acetate (annotation moved to)
Flavoring Agents
JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT;
Fruit
Substance
Used for (Technical Effect)
FLAVORING AGENT OR ADJUVANT
FEMA Number
3651
GRAS Number
13
JECFA Flavor Number
1647
Chemical Name
6-ACETOXYDIHYDROTHEASPIRANE
Evaluation Year
2007
ADI
No safety concern at current levels of intake when used as a flavouring agent
Report
Tox Monograph
- Extracellular
- Membrane
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
Food additives -> Flavoring Agents
Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes
EPA TSCA Commercial Activity Status
1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetate, (2R,5S,6S)-rel-: INACTIVE
EPA TSCA Commercial Activity Status
1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetate: INACTIVE
The Australian Inventory of Industrial Chemicals
Chemical: 1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, acetate
Chemical Assessment
IMAP assessments - 1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, acetate: Environment tier I assessment
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=LTAWGWRPOGXHBD-UHFFFAOYSA-N
- Australian Industrial Chemicals Introduction Scheme (AICIS)1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, acetatehttps://services.industrialchemicals.gov.au/search-assessments/1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, acetatehttps://services.industrialchemicals.gov.au/search-inventory/
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetate, (2R,5R,6S)-rel-https://commonchemistry.cas.org/detail?cas_rn=57967-74-51-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetate, (2R,5S,6S)-rel-https://commonchemistry.cas.org/detail?cas_rn=57893-27-36-Acetoxydihydrotheaspiranehttps://commonchemistry.cas.org/detail?cas_rn=72541-09-41-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetate, (2R,5S,6R)-rel-https://commonchemistry.cas.org/detail?cas_rn=57967-72-31-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetate, (2R,5R,6R)-rel-https://commonchemistry.cas.org/detail?cas_rn=57967-73-4
- ChemIDplus1-Oxaspiro(4.5)decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0072541094ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCA1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetate, (2R,5S,6S)-rel-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox6-Acetoxydihydrotheaspiranehttps://comptox.epa.gov/dashboard/DTXSID30866656CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse 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[2α,5α(S*)]-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.055.442
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing5-Acetoxydihydrotheaespiranehttp://www.hmdb.ca/metabolites/HMDB0040276
- ChEBI5-Acetoxydihydrotheaespiranehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:173800
- EPA Chemical and Products Database (CPDat)1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetatehttps://comptox.epa.gov/dashboard/DTXSID30866656#exposureEPA CPDat Classificationhttps://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
- EU Food Improvement Agents6-Acetoxydihydrotheaspiranehttps://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32012R0872
- Joint FAO/WHO Expert Committee on Food Additives (JECFA)LICENSEPermission 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/copyright6-ACETOXYDIHYDROTHEASPIRANEhttps://apps.who.int/food-additives-contaminants-jecfa-database/Home/Chemical/4230
- FDA Substances Added to FoodLICENSEUnless 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#linking6-ACETOXYDIHYDROTHEASPIRANEhttps://www.hfpappexternal.fda.gov/scripts/fdcc/index.cfm?set=FoodSubstances&id=ACETOXYDIHYDROTHEASPIRANE
- Flavor and Extract Manufacturers Association (FEMA)6-ACETOXYDIHYDROTHEASPIRANEhttps://www.femaflavor.org/flavor-library/6-acetoxydihydrotheaspirane
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics Workbench5-Acetoxydihydrotheaespiranehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=48960
- SpectraBase2,6,10,10-Tetramethyl-1-oxaspiro(4.5)decan-6-yl acetatehttps://spectrabase.com/spectrum/C1F1dpZJhZx6-Acetoxydihydrotheaspirane, mixture of isomershttps://spectrabase.com/spectrum/AliUrd70BIw6-Acetoxydihydrotheaspirane, mixture of isomershttps://spectrabase.com/spectrum/D8zVFk0x7iH
- Wikidata6-Acetoxydihydrotheaspiranehttps://www.wikidata.org/wiki/Q18349264
- Wikipedia6-Acetoxydihydrotheaspiranehttps://en.wikipedia.org/wiki/6-Acetoxydihydrotheaspirane
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403463744https://pubchem.ncbi.nlm.nih.gov/substance/403463744
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