Basic information
- CAS
699-22-9- Standard SMILES
CCCCCn1cccc1- InChIKey
VODBTJROPIJKCF-UHFFFAOYSA-N- Molecular formula
- C9H15N
- Average molar mass
- 137.22 g/mol
- Monoisotopic mass
- 137.12044948
Names & identifiers
- Preferred name
- n-Pentylpyrrole
- IUPAC
- 1-pentylpyrrole
- English name
- 1-Pentyl-1H-pyrrole
- Molecular formula
- C9H15N
- Molecular weight
- 137.22
Names & synonyms
1H-Pyrrole, 1-pentyl-N-pentylpyrrole1-pentylpyrroleN-AmylpyrrolePyrrole, 1-pentyl-I34JNN5ICHUNII-I34JNN5ICHDTXSID40339588RefChem:202206DTXCID80290669VODBTJROPIJKCF-UHFFFAOYSA-N1-Amylpyrrole
Show more names
699-22-91-Pentyl-1H-pyrroleN-n-pentylpyrrole1-Pentyl-1H-pyrrole #SCHEMBL250676SCHEMBL2972482SCHEMBL5542676SCHEMBL5616893
Database identifiers
- CAS
699-22-9- PubChem CID
- 557117
- DTXSID
DTXSID40339588- UNII
- I34JNN5ICH
- Nikkaji
- J109.353C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 4.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 74
Experimental & physicochemical properties
Kovats Retention Index
1073.5
1444.9
Physicochemical properties
- Boiling point
- 95 · 95-96 °C(Press: 28 Torr)
- Density
- 0.8643 g/cm3 · 0.8643 g/cm3
- pka
- -2.6 · -2.60±0.70(Predicted)
- LogP
- 3.335 · 3.335 (est)
- FDA UNII
- 34 JNN5ICH · I34JNN5ICH
Related reactions
3 records
Compound notes
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