Basic information
- CAS
626-53-9- Standard SMILES
CC(=O)CC(=O)CC(C)=O- InChIKey
CTHCTLCNUREAJV-UHFFFAOYSA-N- Molecular formula
- C7H10O3
- Average molar mass
- 142.15 g/mol
- Monoisotopic mass
- 142.06299418
Names & identifiers
- Preferred name
- 2,4,6-Heptanetrione
- IUPAC
- heptane-2,4,6-trione
- English name
- heptane-2,4,6-trione
- Molecular formula
- C7H10O3
- Molecular weight
- 142.15
Names & synonyms
2,4,6-HEPTANETRIONE626-53-9Diacetylacetone2,4,6-HeptatrioneBRN 0636115UNII-A95Z6Y7NCXA95Z6Y7NCXDTXSID602116504-01-00-03783 (Beilstein Handbook Reference)RefChem:82068DTXCID90134141CTHCTLCNUREAJV-UHFFFAOYSA-N
Show more names
heptane-2,4,6-trione1,3-DiacetylacetoneMFCD000262672-Propanone, 1,3-diacetyl-saMple sizeSCHEMBL235434SCHEMBL27819192AKOS000276814
Database identifiers
- CAS
626-53-9- PubChem CID
- 12285
- DTXSID
DTXSID60211650- UNII
- A95Z6Y7NCX
- Nikkaji
- J6.863B
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 152
Physicochemical properties
- Melting point
- 49 °C · 49°C
- Boiling point
- 199.71 °C · 199.71°C (rough estimate)
- Density
- 1.0599 · 1.0599
- refractive index
- 1.493 · 1.4930
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 95 Z6Y7NCX · A95Z6Y7NCX
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
陕西爱施达尔生物科技有限公司18682931470; 18682931470 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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