3-Methyl-3-butenyl hexanoate
Basic information
- CAS
53655-22-4- Standard SMILES
C=C(C)CCOC(=O)CCCCC- InChIKey
PFKCNOUVNPEGIF-UHFFFAOYSA-N- Molecular formula
- C11H20O2
- Average molar mass
- 184.27 g/mol
- Monoisotopic mass
- 184.14632988
Overview
See also: 3-Methylbut-3-en-1-yl hexanoate (annotation moved to).
Names & identifiers
- Preferred name
- 3-Methyl-3-butenyl hexanoate
- IUPAC
- 3-methylbut-3-enyl hexanoate
- English name
- 3-Methylbut-3-en-1-ylhexanoate
- Molecular formula
- C11H20O2
- Molecular weight
- 184.28
Names & synonyms
3-Methyl-3-butenyl hexanoate3-methylbut-3-enyl hexanoate53655-22-43-METHYLBUT-3-EN-1-YLHEXANOATE3-METHYLBUT-3-EN-1-YL HEXANOATESCHEMBL3503951DTXSID60423913PFKCNOUVNPEGIF-UHFFFAOYSA-N3-methyl-3-buten-1-yl hexanoateNS00124323isoprenyl hexanoateHexanoic acid, 3-methyl-3-buten-1-yl ester
Database identifiers
- CAS
53655-22-4- PubChem CID
- 6429317
- DTXSID
DTXSID60423913- Nikkaji
- J613.793H
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Boiling point
- 234.041 · 234.041±19.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.884 · 0.884±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- FLAVIS Number
- 9.898 · 09.898 | 3-Methylbut-3-en-1-yl hexanoate
- LogP
- 4.039 · 4.039 (est)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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