4-Oxopentanal
PubChem CID
164702
Structure
Molecular Formula
Synonyms
- 4-Oxopentanal
- 626-96-0
- Levulinaldehyde
- Pentanal, 4-oxo-
- 4-oxo-pentanal
Molecular Weight
100.12 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-01-04
Description
4-oxopentanal is a ketoaldehyde that is pentanal substituted by an oxo group at position 4. It has a role as a metabolite.
Chemical Structure Depiction
4-oxopentanal
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KEHNRUNQZGRQHU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(=O)CCC=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C5H8O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
4-oxopentanal
- 4-Oxopentanal
- 626-96-0
- Levulinaldehyde
- Pentanal, 4-oxo-
- 4-oxo-pentanal
- 1,4-pentanedione
- BL58BK264G
- MFCD12545900
- UNII-BL58BK264G
- CHEBI:87363
- DTXSID60211655
- Lavulinaldehyd
- 2,5-pentanedione
- Levulinaldehyde; 3-Acetyl-1-propanal; 4-Ketovaleraldehyde; 5-Oxo-2-pentanone; Levulinic aldehyde
- pentane-2,5-dione
- QUINACRINE_met029
- SCHEMBL301539
- HYDROXYCHLOROQUINE_met049
- DTXCID90134146
- KEHNRUNQZGRQHU-UHFFFAOYSA-N
- AKOS022632592
- AS-77767
- SY282411
- P17049
- Q26841304
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
100.12 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-0.7
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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
100.052429494 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
100.052429494 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
34.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
7
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
76.1
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)
121.88 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
122.33 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Ross et al. JASMS 2022; 33; 1061-1072. DOI:10.1021/jasms.2c00111
1D NMR Spectra
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 Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KEHNRUNQZGRQHU-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/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxPentanal, 4-oxo-https://comptox.epa.gov/dashboard/DTXSID60211655CompTox 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-notice
- 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#linking
- CCSbaseCCSbase Classificationhttps://ccsbase.net/
- ChEBI
- Japan Chemical Substance Dictionary (Nikkaji)
- Natural Product Activity and Species Source (NPASS)
- NMRShiftDB
- SpectraBasePentanal, 4-oxo-https://spectrabase.com/spectrum/H5wXgBihiYaPentanal, 4-oxo-https://spectrabase.com/spectrum/5l9CPUxUkLI
- Springer Nature
- SpringerMaterials
- 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/
- Wikidata4-oxopentanalhttps://www.wikidata.org/wiki/Q26841304
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html4-oxopentanalhttps://www.ncbi.nlm.nih.gov/mesh/67575062
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403440841https://pubchem.ncbi.nlm.nih.gov/substance/403440841
CONTENTS