Basic information
- CAS
38836-21-4- Standard SMILES
CC(=O)CC(O)C(C)C- InChIKey
BXQODTBLKZARFD-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Names & identifiers
- Preferred name
- 4-Hydroxy-5-methyl-2-hexanone
- IUPAC
- 4-hydroxy-5-methylhexan-2-one
- English name
- 4-Hydroxy-5-methyl-2-hexanone
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
4-Hydroxy-5-methyl-2-hexanone38836-21-4DTXSID80292481RefChem:1070791DTXCID502436224-hydroxy-5-methylhexan-2-one2-Hexanone, 4-hydroxy-5-methyl-NSC83147NCIOpen2_001047SCHEMBL39120695-methyl-4-hydroxy-2-hexanoneBXQODTBLKZARFD-UHFFFAOYSA-N
Show more names
4-Hydroxy-5-methyl-2-hexanone #NSC-83147DB-263122
Database identifiers
- CAS
38836-21-4- PubChem CID
- 256348
- DTXSID
DTXSID80292481- Nikkaji
- J1.799.171J
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97.1
Physicochemical properties
- Boiling point
- 90 °C · 90 °C(Press: 16 Torr)
- Density
- 0.9432 g/cm3 · 0.9432 g/cm3(Temp: 22 °C)
- pka
- 14.36 · 14.36±0.20(Predicted)
- LogP
- 0.478 · 0.478 (est)
- NIST Chemistry Reference
- 2 · 2-Hexanone, 4-hydroxy-5-methyl-(38836-21-4)
Chemistry & industry
Suppliers1 total
BOC Sciences[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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