2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester
PubChem CID
5371129
Structure
Molecular Formula
Synonyms
- Isobutyl 3-(2-furyl)acrylate
- 2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester
- 52RK2ED8WF
- EINECS 270-895-2
- iso-Butyl .beta.-2-furyl-acrylate
Molecular Weight
194.23 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Chemical Structure Depiction
2-methylpropyl (E)-3-(furan-2-yl)prop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C11H14O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-7,9H,8H2,1-2H3/b6-5+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MXXZZSWRRDGWLK-AATRIKPKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(C)COC(=O)/C=C/C1=CC=CO1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H14O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
68480-18-2
- Isobutyl 3-(2-furyl)acrylate
- 2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester
- 52RK2ED8WF
- EINECS 270-895-2
- iso-Butyl .beta.-2-furyl-acrylate
- Isobutyl 3-(2-furyl)-2-propenoate
- 2-METHYLPROPYL 3-(2-FURANYL)-2-PROPENOATE
- 68480-18-2
- DTXSID3071569
- UNII-52RK2ED8WF
- DTXCID3046031
- iso-Butyl beta-2-furyl-acrylate
- AKOS006243394
- NS00036608
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
194.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.6
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
194.094294304 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
194.094294304 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
39.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
209
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
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)
Standard non-polar
1435
Standard polar
2006
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
EPA TSCA Commercial Activity Status
2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester: INACTIVE
The Australian Inventory of Industrial Chemicals
Chemical: 2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester
Chemical Assessment
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
- Australian Industrial Chemicals Introduction Scheme (AICIS)2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl esterhttps://services.industrialchemicals.gov.au/search-assessments/2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl esterhttps://services.industrialchemicals.gov.au/search-inventory/
- ChemIDplus2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0068480182ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCA2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl esterhttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- 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-noticeIsobutyl 3-(2-furyl)acrylatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.064.430
- 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#linking2-PROPENOIC ACID, 3-(2-FURANYL)-, 2-METHYLPROPYL ESTERhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/52RK2ED8WF
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl esterhttps://spectrabase.com/spectrum/9aWarWVPYQ62-Furanacrylic acid, isobutyl esterhttps://spectrabase.com/spectrum/2SqjZRYzo52
- Wikidata2-methylpropyl (E)-3-(furan-2-yl)prop-2-enoatehttps://www.wikidata.org/wiki/Q76305572
- 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/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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