[(3R,4R,6S)-4,6-dimethyl-7-oxononan-3-yl] acetate
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Basic information
- CAS
82335-98-6- Standard SMILES
CCC(=O)[C@@H](C)C[C@@H](C)[C@@H](CC)OC(C)=O- InChIKey
AUERNSKMEZMHFW-OPQQBVKSSA-N- Molecular formula
- C13H24O3
- Average molar mass
- 228.33 g/mol
Names & identifiers
- Preferred name
- [(3R,4R,6S)-4,6-dimethyl-7-oxononan-3-yl] acetate
- IUPAC
- [(3R,4R,6S)-4,6-dimethyl-7-oxononan-3-yl] acetate
- English name
- 4s,6R-Dimethyl-7R-acetoxy-3-nonanone
- Molecular formula
- C13H24O3
- Molecular weight
- 228.33
Names & synonyms
NS001139384s,6R-Dimethyl-7R-acetoxy-3-nonanone
Database identifiers
- CAS
82335-98-6
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Boiling point
- 311.933 · 311.933±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.933 · 0.933±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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