Furan, 3-methyl-2-(3-methyl-2-butenyl)-
PubChem CID
84825
Structure
Molecular Formula
Synonyms
- rosefuran
- 15186-51-3
- 3-methyl-2-(3-methylbut-2-enyl)furan
- Furan, 3-methyl-2-(3-methyl-2-butenyl)-
- 3-Methyl-2-(3-methylbut-2-enyl)-furan
Molecular Weight
150.22 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-18
Description
Furan, 3-methyl-2-(3-methyl-2-butenyl)- has been reported in Perilla frutescens, Zanthoxylum schinifolium, and other organisms with data available.
Chemical Structure Depiction
3-methyl-2-(3-methylbut-2-enyl)furan
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
UTSGPHXOHJSDBC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=C(OC=C1)CC=C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H14O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
15186-51-3
1494
- rosefuran
- 15186-51-3
- 3-methyl-2-(3-methylbut-2-enyl)furan
- Furan, 3-methyl-2-(3-methyl-2-butenyl)-
- 3-Methyl-2-(3-methylbut-2-enyl)-furan
- .alpha.-Naginatene
- PNC9VDU98G
- Furan, 3-methyl-2-(3-methyl-2-buten-1-yl)-
- (methylbutenyl)-methylfuran,2-(3-methyl-2-butenyl)-3-methylfuran
- UNII-PNC9VDU98G
- 2-(3-methyl-2-butenyl)-3-methylfuran
- .GAMMA.-CLAUSENANE
- 3-METHYL-2(3-METHYLBUT-2-EN-1-YL)FURAN
- SCHEMBL3503787
- DTXSID9065865
- FEMA NO. 4174
- 2-(3'-methyl-2'-butenyl)-3-methylfuran
- 3-Methyl-2-(3-methyl-but-2-enyl)-furan
- NS00125803
- 2(3-METHYL-2-BUTENYL)-3-METHYLFURAN
- 3-METHYL-2-(3-METHYL-2-BUTENYL)FURAN
- Q7368190
- 3-METHYL-2(3-METHYLBUT-2-EN-1-YL)FURAN [FHFI]
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
150.22 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
150.104465066 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
150.104465066 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
13.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
145
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
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)
Colourless liquid; Caramel aroma
Slightly soluble in water
Soluble (in ethanol)
0.998-1.004
1.473-1.479
Standard non-polar
1079 , 1087 , 1090 , 1099
Semi-standard non-polar
1104.3 , 1095 , 1093 , 1065 , 1065
Standard polar
1400 , 1415 , 1413 , 1375 , 1415 , 1412
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Flavoring Agents
JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT;
Mint
Used for (Technical Effect)
FLAVORING AGENT OR ADJUVANT
FEMA Number
4174
GRAS Number
22
JECFA Flavor Number
1494
Chemical Name
3-METHYL-2-(3-METHYLBUT-2-ENYL)-FURAN
Evaluation Year
2018
ADI
No safety concern at current levels of intake when used as a flavouring agent
Comments
The Committee concluded that the Procedure could not be applied to this group because of unresolved toxicological concerns. Studies that could assist in the safety evaluation include investigations of the influence of the nature and position of furan ring substitutions on metabolism and covalent binding to macromolecules, demonstration of the ring opening and reactivity of the resulting products. Depending on the findings, additional genotoxicity or other studies might be needed.
Report
Tox Monograph
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
Flavoring Agents -> JECFA Flavorings Index
EPA TSCA Commercial Activity Status
Furan, 3-methyl-2-(3-methyl-2-buten-1-yl)-: INACTIVE
The Australian Inventory of Industrial Chemicals
Chemical: Furan, 3-methyl-2-(3-methyl-2-butenyl)-
Chemical Assessment
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=UTSGPHXOHJSDBC-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- Australian Industrial Chemicals Introduction Scheme (AICIS)Furan, 3-methyl-2-(3-methyl-2-butenyl)-https://services.industrialchemicals.gov.au/search-assessments/Furan, 3-methyl-2-(3-methyl-2-butenyl)-https://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/
- ChemIDplus3-Methyl-2-(3-methylbut-2-enyl)-furanhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0015186513ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCAFuran, 3-methyl-2-(3-methyl-2-buten-1-yl)-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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#linking3-METHYL-2-(3-METHYLBUT-2-ENYL)-FURANhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/PNC9VDU98G
- EPA Chemical and Products Database (CPDat)Furan, 3-methyl-2-(3-methyl-2-butenyl)-https://comptox.epa.gov/dashboard/DTXSID9065865#exposureEPA CPDat Classificationhttps://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
- EU Food Improvement Agents3-Methyl-2(3-methylbut-2-enyl)furanhttps://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/copyright3-METHYL-2-(3-METHYLBUT-2-ENYL)-FURANhttps://apps.who.int/food-additives-contaminants-jecfa-database/Home/Chemical/48753-Methyl-2-(3-methylbut-2-enyl)-furanhttps://www.fao.org/food/food-safety-quality/scientific-advice/jecfa/jecfa-flav/details/en/c/1485/
- 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#linking3-METHYL-2(3-METHYLBUT-2-EN-1-YL)FURANhttps://www.hfpappexternal.fda.gov/scripts/fdcc/index.cfm?set=FoodSubstances&id=METHYLMETHYLBUTENYLFURAN
- Flavor and Extract Manufacturers Association (FEMA)3-METHYL-2(3-METHYLBUT-2-EN-1-YL)FURANhttps://www.femaflavor.org/flavor-library/3-methyl-23-methylbut-2-en-1-ylfuran
- FooDBLICENSEFooDB 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 (FooDB) and the original publication.https://foodb.ca/about3-Methyl-2(3-methylbut-2-en-1-yl)furanhttps://foodb.ca/compounds/FDB009846
- 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/citing3-Methyl-2(3-methylbut-2-en-1-yl)furanhttp://www.hmdb.ca/metabolites/HMDB0303260
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Furan, 3-methyl-2-(3-methyl-2-butenyl)-https://www.wikidata.org/wiki/Q7368190LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law3-Methyl-2-(2-methyl-2-butenyl)-furanhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseFuran, 3-methyl-2-(3-methyl-2-butenyl)-https://spectrabase.com/spectrum/HP4RNfn50U6Furan, 3-methyl-2-(3-methyl-2-butenyl)-https://spectrabase.com/spectrum/3vM3uhzRE27ROSEFURAN;3-METHYL-2-(3-METHYL-2-BUTENYL)-FURANhttps://spectrabase.com/spectrum/3Lg36Wg38gh
- Springer Nature
- SpringerMaterials3-Methyl-2-(3-methyl-but-2-enyl)-furanhttps://materials.springer.com/substanceprofile/docs/smsid_xcycdhawlalwvqkn
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata3-methyl-2-(3-methylbut-2-enyl)-furanhttps://www.wikidata.org/wiki/Q7368190
- Wikipedia
- PubChem
- 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 388335128https://pubchem.ncbi.nlm.nih.gov/substance/388335128
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