pentane-2,3-dione 2-oxime
- Iupac Name：(2E)-2-hydroxyiminopentan-3-one
- CAS No.: 32818-79-4
- Molecular Weight：115.13000
- Modify Date.: 2022-11-25 13:07
- Introduction: Intermediate in the preparation of indole derivatives. pentane-2,3-dione 2-oxime Supplier
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1. Names and Identifiers
- 1.1 Name
- pentane-2,3-dione 2-oxime
- 1.2 Synonyms
2,3-Pentanedione, 2-oxime 2-Hydroxyimino-3-pentanone 2-Isonitroso-3-pentanone 2-Isonitroso-3-pentanone2-Oximinopentan-3-one 2-OxiMe 2,3-Pentanedione 2-Oximinopentan-3-one Molindone Impurity A pentane-2,3-dione 2-oxime
- 1.3 CAS No.
- 32818-79-4
- 1.4 CID
- 9576782
- 1.5 EINECS(EC#)
- 251-239-4
- 1.6 Molecular Formula
- C5H9NO2 (isomer)
- 1.7 Inchi
- InChI=1S/C5H9NO2/c1-3-5(7)4(2)6-8/h8H,3H2,1-2H3/b6-4+
- 1.8 InChIkey
- ZVJBPHMCBRHVEV-GQCTYLIASA-N
- 1.9 Canonical Smiles
- CCC(=O)C(=NO)C
- 1.10 Isomers Smiles
- CCC(=O)/C(=N/O)/C
2. Properties
- 2.1 Density
- 1.045g/cm3
- 2.1 Melting point
- 61-62 °C
- 2.1 Boiling point
- 202.322ºC at 760 mmHg
- 2.1 Refractive index
- 1.456
- 2.1 Flash Point
- 76.162ºC
- 2.1 Precise Quality
- 115.06300
- 2.1 PSA
- 49.66000
- 2.1 logP
- 0.81560
- 2.1 Chemical Properties
- Light-Yellow Solid
3. Use and Manufacturing
- 3.1 Usage
- Intermediate in the preparation of indole derivatives. pentane-2,3-dione 2-oxime Supplier
4. Computational chemical data
- Molecular Weight: 115.13000g/mol
- Molecular Formula: C5H9NO2
- Compound Is Canonicalized: True
- XLogP3-AA: 0.9
- Exact Mass: 115.063328530
- Monoisotopic Mass: 115.063328530
- Complexity: 118
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 49.7
- Heavy Atom Count: 8
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAECAAACAyBgAACAAAQAAAoAYAwAAAAAAAAAAAAAAEwAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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6. Realated Product Infomation
![(E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one oxime](https://structimg.guidechem.com/7/55/39654.png)
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