Basic information
- CAS
21494-11-1- Standard SMILES
CCCCCCC1(C)OC(=O)C(C(=O)CCC)=C1OC- InChIKey
VAHYHPSCHBPALF-UHFFFAOYSA-N- Molecular formula
- C16H26O4
- Average molar mass
- 282.37 g/mol
- Monoisotopic mass
- 282.18310931
Names & identifiers
- Preferred name
- 3-Butyryl-5-hexyl-4-methoxy-5-methyl-2(5H)-furanone
- IUPAC
- 3-butanoyl-5-hexyl-4-methoxy-5-methylfuran-2-one
- English name
- 3-Butyryl-5-hexyl-4-methoxy-5-methyl-2(5H)-furanone
- Molecular formula
- C16H26O4
- Molecular weight
- 282.38
Names & synonyms
3-Butyryl-5-hexyl-4-methoxy-5-methyl-2(5H)-furanoneDTXSID4034588121494-11-1RefChem:277999DTXCID30296954VAHYHPSCHBPALF-UHFFFAOYSA-N3-Butanoyl-5-hexyl-4-methoxy-5-methylfuran-2(5H)-one2(5H)-Furanone, 3-butyryl-5-hexyl-4-methoxy-5-methyl-3-Butyryl-5-hexyl-4-methoxy-5-methyl-2(5H)-furanone #3(2H)-Furanone, 2-hexyl-5-methoxy-2-methyl-4-(1-oxobutyl)-
Database identifiers
- CAS
21494-11-1- PubChem CID
- 607756
- DTXSID
DTXSID40345881- Nikkaji
- J109.825J
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 397
Physicochemical properties
- Boiling point
- 399.896 · 399.896±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.033 · 1.033±0.10 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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