4-(Butylthio)-4-methylpentan-2-one
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Basic information
- CAS
94278-21-4- Standard SMILES
CCCCSC(C)(C)CC(C)=O- InChIKey
GPORBOQNCZHDBJ-UHFFFAOYSA-N- Molecular formula
- C10H20OS
- Average molar mass
- 188.33 g/mol
- Monoisotopic mass
- 188.12348643
Names & identifiers
- Preferred name
- 4-(Butylthio)-4-methylpentan-2-one
- IUPAC
- 4-butylsulfanyl-4-methylpentan-2-one
- English name
- 4-(butylthio)-4-methylpentan-2-one
- Molecular formula
- C10H20OS
- Molecular weight
- 188.33
Names & synonyms
4-(Butylthio)-4-methylpentan-2-one94278-21-4EINECS 304-709-94-(Butylthio)-4-methyl-2-pentanone4-(BUTYLSULFANYL)-4-METHYLPENTAN-2-ONEQ4H37DMQ4EDTXSID70241387GPORBOQNCZHDBJ-UHFFFAOYSA-N2-Pentanone, 4-(butylthio)-4-methyl-NS000403674-butylsulfanyl-4-methylpentan-2-one
Database identifiers
- CAS
94278-21-4- PubChem CID
- 3024239
- DTXSID
DTXSID70241387- UNII
- Q4H37DMQ4E
- EC Number
- 304-709-9
- Nikkaji
- J326.385A
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Boiling point
- 261 · 261.0±23.0 °C(Predicted)
- Density
- 0.919 · 0.919±0.06 g/cm3(Predicted)
- LogP
- 2.939 · 2.939 (est)
- FDA UNII
- 4 H37DMQ4E · Q4H37DMQ4E
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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