Bicyclo(2.2.1)hept-5-en-2-yl isobutyrate
PubChem CID
44148318
Structure
Molecular Formula
Synonyms
- 93963-21-4
- Bicyclo(2.2.1)hept-5-en-2-yl isobutyrate
- EINECS 300-762-7
- Propanoic acid, 2-methyl-, bicyclo(2.2.1)hept-5-en-2-yl ester
- SCHEMBL958078
Molecular Weight
180.24 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2009-08-20
- Modify:2024-12-14
Chemical Structure Depiction
2-bicyclo[2.2.1]hept-5-enyl 2-methylpropanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C11H16O2/c1-7(2)11(12)13-10-6-8-3-4-9(10)5-8/h3-4,7-10H,5-6H2,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
UHBUKFKTICTRIO-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(C)C(=O)OC1CC2CC1C=C2
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C11H16O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
93963-21-4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
180.24 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
180.115029749 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
180.115029749 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
242
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
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
The Australian Inventory of Industrial Chemicals
Chemical: Propanoic acid, 2-methyl-, bicyclo[2.2.1]hept-5-en-2-yl ester
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=UHBUKFKTICTRIO-UHFFFAOYSA-N
- Australian Industrial Chemicals Introduction Scheme (AICIS)Propanoic acid, 2-methyl-, bicyclo[2.2.1]hept-5-en-2-yl esterhttps://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/Bicyclo[2.2.1]hept-5-en-2-yl 2-methylpropanoatehttps://commonchemistry.cas.org/detail?cas_rn=93963-21-4
- ChemIDplusBicyclo(2.2.1)hept-5-en-2-yl isobutyratehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0093963214ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxBicyclo[2.2.1]hept-5-en-2-yl 2-methylpropanoatehttps://comptox.epa.gov/dashboard/DTXSID90869163CompTox 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-noticeBicyclo[2.2.1]hept-5-en-2-yl isobutyratehttps://echa.europa.eu/substance-information/-/substanceinfo/100.091.560
- Japan Chemical Substance Dictionary (Nikkaji)
- WikidataBicyclo(2.2.1)hept-5-en-2-yl isobutyratehttps://www.wikidata.org/wiki/Q126611985
- 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/
- PATENTSCOPE (WIPO)SID 399848860https://pubchem.ncbi.nlm.nih.gov/substance/399848860
CONTENTS