Basic information
- CAS
10225-31-7- Standard SMILES
CC(=O)C(CCC(C)C)C(C)=O- InChIKey
VHWDQUBHJZEUNV-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Names & identifiers
- Preferred name
- 3-Isopentyl-2,4-pentanedione
- IUPAC
- 3-(3-methylbutyl)pentane-2,4-dione
- English name
- 3-(3-METHYLBUTYL)PENTANE-2,4-DIONE
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
3-(3-methylbutyl)pentane-2,4-dione10225-31-73-Isopentylpentane-2,4-dione3-Isopentyl-2,4-pentanedione2,4-Pentanedione, 3-isopentyl-2,4-Pentanedione,3-(3-methylbutyl)-SCHEMBL1311412DTXSID803370033-Isopentyl-2,4-pentanedione #VHWDQUBHJZEUNV-UHFFFAOYSA-NAKOS0062417662,4-Pentanedione, 3-(3-methylbutyl)-
Show more names
3-Isopentyl-2,4-pentadione
Database identifiers
- CAS
10225-31-7- PubChem CID
- 537812
- DTXSID
DTXSID80337003- Nikkaji
- J102.312H
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Boiling point
- 231.8 · 231.8±13.0 °C(Predicted)
- Density
- 0.902 · 0.902±0.06 g/cm3(Predicted)
- pka
- 10.66 · 10.66±0.59(Predicted)
- LogP
- 2.628 · 2.628 (est)
Chemistry & industry
Suppliers2 total
Ryan Scientific, Inc.[email protected]
ENAMINE-CHI[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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