Basic information
- CAS
6137-12-8- Standard SMILES
CCC(=O)C(CC)CC- InChIKey
CUMYWGHHTRDNAO-UHFFFAOYSA-N- Molecular formula
- C8H16O
- Average molar mass
- 128.21 g/mol
- Monoisotopic mass
- 128.12011513
Names & identifiers
- Preferred name
- 4-Ethylhexan-3-one
- IUPAC
- 4-ethylhexan-3-one
- English name
- 4-Ethyl-3-hexanone
- Molecular formula
- C8H16O
- Molecular weight
- 128.21
Names & synonyms
4-Ethylhexan-3-one4-Ethyl-3-hexanone6137-12-8EINECS 228-115-3DTXSID802102864Ethylhexan3oneRefChem:522866DTXCID80132777228-115-33-Hexanone, 4-ethyl-CG3AJ33K2G4-Ethyl-3-hexanon
Show more names
4-ethyl-hexan-3-oneUNII-CG3AJ33K2GSCHEMBL5372259SCHEMBL7978521SCHEMBL29259300AKOS006271768NS00045508
Database identifiers
- CAS
6137-12-8- PubChem CID
- 80225
- DTXSID
DTXSID80210286- UNII
- CG3AJ33K2G
- EC Number
- 228-115-3
- Nikkaji
- J110.706B
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 82.6
Experimental & physicochemical properties
SolventsSolvents -> Ketones (<C12)
Physicochemical properties
- Boiling point
- 54 · 54-57 °C(Press: 14 Torr)
- Density
- 0.811 · 0.811±0.06 g/cm3(Predicted)
- FDA UNII
- 3 AJ33K2G · CG3AJ33K2G
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryA skin and eye irritant; [ChemSampCo MSDS]
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Chemistry & industry
Suppliers1 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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