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2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester

PubChem CID
5371129
Structure
2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester_small.png
2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester_3D_Structure.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methylpropyl (E)-3-(furan-2-yl)prop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

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)

2.1.3 InChIKey

MXXZZSWRRDGWLK-AATRIKPKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(C)COC(=O)/C=C/C1=CC=CO1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H14O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

68480-18-2

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Standard non-polar
1435
Standard polar
2006

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Instrument Name
Varian HA-100
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
285060
Library
Main library
Total Peaks
36
m/z Top Peak
121
m/z 2nd Highest
138
m/z 3rd Highest
94
Thumbnail
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2 of 2
Source of Spectrum
LQ-1992-1228-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester: INACTIVE

8 Safety and Hazards

8.1 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester

8.2 Other Safety Information

Chemical Assessment
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

9 Classification

9.1 ChemIDplus

9.2 NORMAN Suspect List Exchange Classification

9.3 EPA TSCA and CDR Classification

9.4 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester
    https://services.industrialchemicals.gov.au/search-assessments/
    2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester
    https://services.industrialchemicals.gov.au/search-inventory/
  2. ChemIDplus
    2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0068480182
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. 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
  5. 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
    2-PROPENOIC ACID, 3-(2-FURANYL)-, 2-METHYLPROPYL ESTER
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/52RK2ED8WF
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. 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
    2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester
    http://www.nist.gov/srd/nist1a.cfm
  8. SpectraBase
    2-Propenoic acid, 3-(2-furanyl)-, 2-methylpropyl ester
    https://spectrabase.com/spectrum/9aWarWVPYQ6
    2-Furanacrylic acid, isobutyl ester
    https://spectrabase.com/spectrum/2SqjZRYzo52
  9. Wikidata
    2-methylpropyl (E)-3-(furan-2-yl)prop-2-enoate
    https://www.wikidata.org/wiki/Q76305572
  10. PubChem
  11. 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/
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS