2-Pentylnonanoic acid
Basic information
- CAS
104186-32-5- Standard SMILES
CCCCCCCC(CCCCC)C(=O)O- InChIKey
YNXFWNKTAOTVGR-UHFFFAOYSA-N- Molecular formula
- C14H28O2
- Average molar mass
- 228.37 g/mol
- Monoisotopic mass
- 228.20893013
Names & identifiers
- Preferred name
- 2-Pentylnonanoic acid
- IUPAC
- 2-pentylnonanoic acid
- English name
- Nonanoic acid, 2-pentyl-
- Molecular formula
- C14H28O2
- Molecular weight
- 228.37
Names & synonyms
2-pentylnonanoic acid104186-32-5Nonanoic acid, 2-pentyl-SCHEMBL247428DTXSID30561174MFCD346476822-pentyl-nonanoic acid
Database identifiers
- CAS
104186-32-5- PubChem CID
- 14513633
- DTXSID
DTXSID30561174
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 11
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Boiling point
- 155.5 · 155.5-157 °C(Press: 4 Torr)
- Density
- 0.89 g/cm3 · 0.8900 g/cm3
- pka
- 4.9 · 4.90±0.40(Predicted)
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Compound notes
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