Basic information
- CAS
1351163-93-3- Standard SMILES
CC(=O)Oc1cc(C)c(C(=O)O)c(C)c1- InChIKey
GIQZBFXPNRTZRP-UHFFFAOYSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
Names & identifiers
- Preferred name
- 4-Acetyloxy-2,6-dimethylbenzoic acid
- IUPAC
- 4-acetyloxy-2,6-dimethylbenzoic acid
- English name
- 4-Acetoxy-2,6-diMethyl-benzoic acid
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
SCHEMBL108349704-Acetoxy-2,6-diMethyl-benzoic acidBenzoic acid, 4-(acetyloxy)-2,6-dimethyl-
Database identifiers
- CAS
1351163-93-3
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Boiling point
- 336.8 · 336.800±30.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.21 · 1.210±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.401 · 3.401±0.37(predicted)
Chemistry & industry
Suppliers1 total
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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