Basic information
- CAS
100311-41-9- Standard SMILES
CCCOc1c(C)cc(C(=O)OCC)cc1C- InChIKey
WYSMCOXLYZULTP-UHFFFAOYSA-N- Molecular formula
- C14H20O3
- Average molar mass
- 236.31 g/mol
- Monoisotopic mass
- 236.1412445
Names & identifiers
- Preferred name
- Benzoic acid, 3,5-dimethyl-4-propoxy-, ethyl ester
- IUPAC
- ethyl 3,5-dimethyl-4-propoxybenzoate
- English name
- 3,5-Dimethyl-4-propoxybenzoic acid ethyl ester
- Molecular formula
- C14H20O3
- Molecular weight
- 236.31
Names & synonyms
Ethyl 3,5-dimethyl-4-propoxybenzoateBRN 26532323,5-Dimethyl-4-propoxybenzoic acid ethyl esterBENZOIC ACID, 3,5-DIMETHYL-4-PROPOXY-, ETHYL ESTER100311-41-9DTXSID30143156RefChem:327086DTXCID50656473,5-Dimethyl-4-propoxy-benzoic acid ethyl ester
Database identifiers
- CAS
100311-41-9- PubChem CID
- 57772
- DTXSID
DTXSID30143156- Nikkaji
- J83.375D
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Boiling point
- 92 °C · 92 °C(Press: 0.03 Torr)
- Density
- 1.012 · 1.012±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
PRINCETON[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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