Hydroperoxide, 1-methylhexyl
Basic information
- CAS
762-46-9- Standard SMILES
CCCCCC(C)OO- InChIKey
FWELUXZVATZEMI-UHFFFAOYSA-N- Molecular formula
- C7H16O2
- Average molar mass
- 132.2 g/mol
- Monoisotopic mass
- 132.11502975
Names & identifiers
- Preferred name
- Hydroperoxide, 1-methylhexyl
- IUPAC
- 2-hydroperoxyheptane
- English name
- 2-hydroperoxyheptane
- Molecular formula
- C7H16O2
- Molecular weight
- 132.2
Names & synonyms
Hydroperoxide, 1-methylhexyl762-46-9RefChem:1087028n-C5H11CH(CH3)OOHHEPTANE-2-PEROXOL2-Heptyl Hydroperoxideheptan-2-yl hydroperoxide1-Methylhexyl hydroperoxide #SCHEMBL28549144DTXSID00997542FWELUXZVATZEMI-UHFFFAOYSA-N2-hydroperoxyheptane
Show more names
1-Methylhexyl hydroperoxide(1-Methylhexyl) hydroperoxide
Database identifiers
- CAS
762-46-9- PubChem CID
- 12981
- DTXSID
DTXSID00997542- Nikkaji
- J139.554H
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 54.9
Physicochemical properties
- Boiling point
- 38 °C · 38 °C(Press: 0.08 Torr)
- Density
- 0.9072 g/cm3 · 0.9072 g/cm3
- pka
- 12.75 · 12.75±0.10(Predicted)
- Henry's Law Constant
- 7.7 · 7.7×10-1 mol/(m3Pa) at 25℃, Wieser et al. (2023)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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