3-Methyl-2,4-hexanedione

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Basic information

CAS: 4220-52-4
Standard SMILES: CCC(=O)C(C)C(C)=O
InChIKey: CAVUEALRYKNYRW-UHFFFAOYSA-N
Molecular formula: C7H12O2
Average molar mass: 128.17 g/mol
Monoisotopic mass: 128.08372962

Names & identifiers

Preferred name: 3-Methyl-2,4-hexanedione
IUPAC: 3-methylhexane-2,4-dione

Names & synonyms

3-Methyl-2,4-hexanedione2,4-Hexanedione, 3-methyl-4220-52-4UNII-V8W51CS37JV8W51CS37JAI3-19256DTXSID4021630RefChem:94716DTXCID2016303-METHYL-2,4-HEXANEDIONE, (+-)-CAVUEALRYKNYRW-UHFFFAOYSA-N3-methylhexane-2,4-dione

Show more names

1,3-dimethylacetylacetoneSCHEMBL1741617SCHEMBL9593550MFCD00054621AKOS004907932SY479246NS001206103-METHYL-2,4-HEXANEDIONE, (+/-)-

Database identifiers

CAS: 4220-52-4
PubChem CID: 538672
DTXSID: DTXSID4021630
UNII: V8W51CS37J
Nikkaji: J1.025.967C

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 127

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Compound notes

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