3-Butylbenzoic acid
Basic information
- CAS
20651-72-3- Standard SMILES
CCCCc1cccc(C(=O)O)c1- InChIKey
BDLOUJHJYJKMON-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Names & identifiers
- Preferred name
- 3-Butylbenzoic acid
- IUPAC
- 3-butylbenzoic acid
- English name
- Benzoic acid, 3-butyl-
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
3-butylbenzoic acid20651-72-3DTXSID00526710RefChem:277957DTXCID404775153-n-Butylbenzoic acidBenzoic acid, 3-butyl-MFCD17015437m-butylbenzoic acid3-n-ButylbenzoicacidSCHEMBL3387825SCHEMBL7841898
Show more names
SCHEMBL8758745SCHEMBL9171695SCHEMBL9671457SCHEMBL16960701SCHEMBL31124111BDLOUJHJYJKMON-UHFFFAOYSA-NAKOS026672061BS-50399
Database identifiers
- CAS
20651-72-3- PubChem CID
- 13198601
- DTXSID
DTXSID00526710- Nikkaji
- J162.997B
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Boiling point
- 307.3 · 307.3±21.0 °C(Predicted)
- Density
- 1.062 · 1.062±0.06 g/cm3(Predicted)
- pka
- 4.28 · 4.28±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
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Related reactions
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Compound notes
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