2,4-Heptanedione

HCID 23732CAS 7307-02-0

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Basic information

Standard SMILES: CCCC(=O)CC(C)=O
InChIKey: ILPNRWUGFSPGAA-UHFFFAOYSA-N
Molecular formula: C7H12O2
Average molar mass: 128.17 g/mol
Monoisotopic mass: 128.08372962

Names & identifiers

Preferred name: 2,4-Heptanedione
IUPAC: heptane-2,4-dione
English name: heptane-2,4-dione
Molecular formula: C7H12O2
Molecular weight: 128.17

Names & synonyms

Heptane-2,4-dione2,4-HeptanedioneButanoylacetoneButyrylacetoneUNII-EU0GSN19XAEU0GSN19XAEINECS 230-759-5AI3-19255DTXSID70223340RefChem:82617DTXCID70145831ILPNRWUGFSPGAA-UHFFFAOYSA-N

Show more names

7307-02-0MFCD00048722ethylpentane-2,4-dioneSCHEMBL84408SCHEMBL8507918SCHEMBL8507919SCHEMBL27322155AKOS004115495

Database identifiers

CAS: 7307-02-0
PubChem CID: 23732
DTXSID: DTXSID70223340
UNII: EU0GSN19XA
EC Number: 230-759-5
Nikkaji: J144.376C

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 116

Physicochemical properties

Boiling point: 174.05 °C · 174.05°C (estimate)
Density: 0.9805 · 0.9805 (rough estimate)
refractive index: 1.45 · 1.4500 (estimate)
storage temp.: RT, protect from light
pka: 1 · pK1:8.43(keto);9.15(enol) (25°C)
Appearance: Colorless to light yellow Liquid
FDA UNII: 0 GSN19XA · EU0GSN19XA
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315-H226
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS02,GHS07
Hazard statements: H319-H335-H315-H226
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362