Propanal, 2-methyl-, oxime
PubChem CID
9023
Structure
Molecular Formula
Synonyms
- Isobutyraldehyde oxime
- 151-00-8
- Propanal, 2-methyl-, oxime
- 2-Methylpropanal oxime
- Isobutyraldoxime
Molecular Weight
87.12 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
See also: 2-Methylpropanal oxime (annotation moved to).
Chemical Structure Depiction
N-(2-methylpropylidene)hydroxylamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
SYJPAKDNFZLSMV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(C)C=NO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C4H9NO
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
87.12 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
87.068413911 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
87.068413911 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
32.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
6
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
49.5
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
1
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
746
Standard polar
1380.5 , 1397.1
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 Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
2-Methylpropanal oxime (annotation moved to)
EPA TSCA Commercial Activity Status
Propanal, 2-methyl-, oxime: INACTIVE
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=SYJPAKDNFZLSMV-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/Propanal, 2-methyl-, oximehttps://commonchemistry.cas.org/detail?cas_rn=151-00-8
- EPA Chemicals under the TSCAPropanal, 2-methyl-, oximehttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxPropanal, 2-methyl-, oximehttps://comptox.epa.gov/dashboard/DTXSID0059742CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawPropanal, 2-methyl-, oximehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseisobutyraldehyde, oximehttps://spectrabase.com/spectrum/Fh3Sdwwn4eR
- 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/
- Wikidata2-methylpropanal oximehttps://www.wikidata.org/wiki/Q27102429
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403406150https://pubchem.ncbi.nlm.nih.gov/substance/403406150
- NCBI
CONTENTS