4-(2-Methylpentyl)benzoic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
38861-90-4- Standard SMILES
CCCC(C)Cc1ccc(C(=O)O)cc1- InChIKey
ITAISUHROJYPGX-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- 4-(2-Methylpentyl)benzoic acid
- IUPAC
- 4-(2-methylpentyl)benzoic acid
- English name
- 4-(2-Methylpentyl)benzoic acid
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
4-(2-Methylpentyl)benzoic acid38861-90-4Benzoic acid, p-(2-methylpentyl)NSC 173005BRN 2208937RefChem:287330NSC-173005NSC173005G84PAQ67VPITAISUHROJYPGX-UHFFFAOYSA-NDTXSID901306373Benzoic acid, p-(2-methylpentyl)-
Show more names
Benzoic acid, 4-(2-methylpentyl)-DS-005035
Database identifiers
- CAS
38861-90-4- PubChem CID
- 99094
- DTXSID
DTXSID901306373- UNII
- G84PAQ67VP
- Nikkaji
- J42.041G
Properties
Computed structural propertiesFilling in
- XLogP
- 4.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 324.1 · 324.1±21.0 °C(Predicted)
- Density
- 1.025 · 1.025±0.06 g/cm3(Predicted)
- pka
- 4.34 · 4.34±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…