Basic information
- CAS
13621-26-6- Standard SMILES
Cc1ccc(CCCC(=O)O)c(C)c1- InChIKey
UKUFUTCEBAUOMN-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Names & identifiers
- Preferred name
- 4-(2,4-Dimethylphenyl)butanoic acid
- IUPAC
- 4-(2,4-dimethylphenyl)butanoic acid
- English name
- 4-(2,4-dimethylphenyl)butanoic acid
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
4-(2,4-dimethylphenyl)butanoic acid13621-26-62,4-Dimethylbenzenebutanoic acidNSC 163515NSC163515SCHEMBL1454248DTXSID70303919UKUFUTCEBAUOMN-UHFFFAOYSA-N4-(2,4-Dimethylphenyl)butyric acidMFCD00021780AKOS009208387NSC-163515
Show more names
Benzenebutanoic acid, 2,4-dimethyl-4-(2,4-Dimethyl-phenyl)-butyric acid
DB-127451
Database identifiers
- CAS
13621-26-6- PubChem CID
- 294649
- DTXSID
DTXSID70303919
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 77.8 · 77.8-79.0 °C(Solv: cyclohexane (110-82-7))
- Boiling point
- 198 °C · 198 °C(Press: 16 Torr)
- Density
- 1.053 · 1.053±0.06 g/cm3(Predicted)
- pka
- 4.77 · 4.77±0.10(Predicted)
Chemistry & industry
Suppliers2 total
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]
Related reactions
2 records
Compound notes
Loading…