Basic information
- CAS
1331-50-6- Standard SMILES
CCCCC(C)C(C)C(C)C(C)=O- InChIKey
PKNKULBDCRZSBT-UHFFFAOYSA-N- Molecular formula
- C12H24O
- Average molar mass
- 184.32 g/mol
- Monoisotopic mass
- 184.18271539
Names & identifiers
- Preferred name
- 3,4,5-Trimethylnonan-2-one
- IUPAC
- 3,4,5-trimethylnonan-2-one
- English name
- 2,6,8-trimethyl-4-nonanone
- Molecular formula
- C12H24O
- Molecular weight
- 184.32
Names & synonyms
3,4,5-trimethylnonan-2-one1331-50-6DTXSID80927943RefChem:1065693DTXCID001356721Nonanone, trimethyl-BRN 17031144-01-00-03385 (Beilstein Handbook Reference)SCHEMBL4317972,6,8-TRIMETHYL-4-NONANONE
Database identifiers
- CAS
1331-50-6- PubChem CID
- 14911
- DTXSID
DTXSID80927943
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- -74.9 °C · -74.9°C
- Boiling point
- 243.3 °C · 243.3°C (estimate)
- Density
- 0.817 · 0.8170
- refractive index
- 1.4266 · 1.4266 (estimate)
- FDA UNII
- 95 W9K98Y8 · Q95W9K98Y8
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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