6,7-Dodecanedione

HCID 26257

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Basic information

CAS: 13757-90-9
Standard SMILES: CCCCCC(=O)C(=O)CCCCC
InChIKey: HGPCKXFCLDLIFH-UHFFFAOYSA-N
Molecular formula: C12H22O2
Average molar mass: 198.3 g/mol
Monoisotopic mass: 198.16197994

Overview

6,7-Dodecanedione is an alpha-diketone.

Names & identifiers

Preferred name: 6,7-Dodecanedione
IUPAC: dodecane-6,7-dione

Names & synonyms

6,7-DODECANEDIONE13757-90-9DTXSID40160238RefChem:1073613DTXCID6082729Dodecane-6,7-dioneCHEMBL1812856SCHEMBL3293052CHEBI:229404HGPCKXFCLDLIFH-UHFFFAOYSA-NBDBM50350321

Database identifiers

CAS: 13757-90-9
PubChem CID: 26257
DTXSID: DTXSID40160238
ChEMBL: CHEMBL1812856
ChEBI: CHEBI:229404
Nikkaji: J102.256C

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 9
Heavy atoms: 14
Formal charge: 0
Complexity: 153

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Compound notes

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