Diethyl isopropylidenemalonate
PubChem CID
81255
Structure
Chemical Safety
Molecular Formula
Synonyms
- Diethyl isopropylidenemalonate
- 6802-75-1
- diethyl 2-(propan-2-ylidene)malonate
- diethyl 2-propan-2-ylidenepropanedioate
- DIETHYLISOPROPYLIDENEMALONATE
Molecular Weight
200.23 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
diethyl 2-propan-2-ylidenepropanedioate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C10H16O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h5-6H2,1-4H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
WEISAZNMMVPNTH-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCOC(=O)C(=C(C)C)C(=O)OCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H16O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- Diethyl isopropylidenemalonate
- 6802-75-1
- diethyl 2-(propan-2-ylidene)malonate
- diethyl 2-propan-2-ylidenepropanedioate
- DIETHYLISOPROPYLIDENEMALONATE
- Propanedioic acid, (1-methylethylidene)-, diethyl ester
- Malonic acid, isopropylidene-, diethyl ester
- MFCD00009147
- Diethyl 2-(1-methylethylidene)malonate
- Isopropylidenemalonic Acid Diethyl Ester
- 2-isopropylidene-malonic acid diethyl ester
- 1,3-diethyl 2-(propan-2-ylidene)propanedioate
- EINECS 229-876-4
- AI3-04936
- SCHEMBL226561
- diethyl 2-isopropylidenemalonate
- diethyl propan-2-ylidenemalonate
- WEISAZNMMVPNTH-UHFFFAOYSA-
- DTXSID10218210
- Diethyl (1-methylethylidene)malonate
- Diethyl isopropylidenemalonate, 97%
- AC2237
- Diethyl propan-2-ylidenepropanedioate
- NSC127864
- NSC408244
- isopropylidenemalonic acid diethylester
- AKOS005203445
- NSC 127864
- NSC 408244
- NSC-127864
- NSC-408244
- AS-14713
- Diethyl 2-(1-methylethylidene)malonate #
- SY006232
- CS-0128347
- D3942
- NS00036353
- W-104693
- InChI=1/C10H16O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h5-6H2,1-4H3
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
200.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.4
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
200.10485899 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
200.10485899 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
52.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
229
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
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)
1D NMR Spectra
NIST Number
98642
Library
Main library
Total Peaks
55
m/z Top Peak
99
m/z 2nd Highest
155
m/z 3rd Highest
154
Thumbnail
NIST Number
238343
Library
Replicate library
Total Peaks
81
m/z Top Peak
99
m/z 2nd Highest
155
m/z 3rd Highest
154
Thumbnail
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 Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Not Classified
New Zealand EPA Inventory of Chemical Status
Propanedioic acid, (1-methylethylidene)-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WEISAZNMMVPNTH-UHFFFAOYSA-N
- 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/4.0/1,3-Diethyl 2-(1-methylethylidene)propanedioatehttps://commonchemistry.cas.org/detail?cas_rn=6802-75-1
- ChemIDplusDiethyl isopropylidenemalonatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0006802751ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseDiethyl isopropylidenemalonatehttps://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=408244Diethyl isopropylidenemalonatehttps://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=127864
- EPA DSSToxDiethyl isopropylidenemalonatehttps://comptox.epa.gov/dashboard/DTXSID10218210CompTox 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-noticeDiethyl isopropylidenemalonatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.027.161Diethyl isopropylidenemalonate (EC: 229-876-4)https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/62557
- New Zealand Environmental Protection Authority (EPA)LICENSEThis work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.https://www.epa.govt.nz/about-this-site/general-copyright-statement/Propanedioic acid, (1-methylethylidene)-, diethyl esterhttps://www.epa.govt.nz/industry-areas/hazardous-substances/guidance-for-importers-and-manufacturers/hazardous-substances-databases/
- Japan Chemical Substance Dictionary (Nikkaji)
- Nature Chemistry
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawDiethyl isopropylidenemalonatehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseDiethyl isopropylidenemalonatehttps://spectrabase.com/spectrum/L4lTL8u7rdEDiethyl isopropylidenemalonatehttps://spectrabase.com/spectrum/dOzUs39pc8ISOPROPYLIDENEMALONIC ACID, DIETHYL ESTERhttps://spectrabase.com/spectrum/J7yggi3NovLDiethyl isopropylidenemalonatehttps://spectrabase.com/spectrum/I8ArJ3lAy67isopropylidenemalonic acid, diethyl esterhttps://spectrabase.com/spectrum/El3gFXiLEyPDiethyl isopropylidenemalonatehttps://spectrabase.com/spectrum/IOWhCKJYyYGISOPROPYLIDENEMALONIC ACID, DIETHYL ESTERhttps://spectrabase.com/spectrum/8QfG8x0zFRdIsopropylidenemalonic acid, diethyl esterhttps://spectrabase.com/spectrum/7qLTuO2DU8rMALONIC ACID, ISOPROPYLIDENE-, DI- ETHYL ESTERhttps://spectrabase.com/spectrum/GeUJ9Jo3zIsMALONIC ACID, ISOPROPYLIDENE-, DI- ETHYL ESTERhttps://spectrabase.com/spectrum/1RgaLlw79IjDiethyl isopropylidenemalonatehttps://spectrabase.com/spectrum/LinrXbwj2mj
- NMRShiftDB
- Springer Nature
- 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/
- WikidataDiethyl isopropylidenemalonatehttps://www.wikidata.org/wiki/Q72461992
- Wiley
- 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/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403470019https://pubchem.ncbi.nlm.nih.gov/substance/403470019
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