Basic information
- CAS
53335-18-5- Standard SMILES
CCN(CC)CCOc1c(C(C)C)ccc(C)c1C(=O)O- InChIKey
BSHLEKSMWWVWPI-UHFFFAOYSA-N- Molecular formula
- C17H27NO3
- Average molar mass
- 293.4 g/mol
- Monoisotopic mass
- 293.19909372
Names & identifiers
- Preferred name
- p-Cymene-2-carboxylic acid, 3-(diethylaminoethoxy)-
- IUPAC
- 2-[2-(diethylamino)ethoxy]-6-methyl-3-propan-2-ylbenzoic acid
- English name
- 3-(2-Diethylaminoethoxy)-p-cymene-2-carboxylic acid
- Molecular formula
- C17H27NO3
- Molecular weight
- 293.4
Names & synonyms
BRN 2384294Benzoic acid, 2-(diethylamino)ethoxy-3-isopropyl-6-methyl-53335-18-5p-CYMENE-2-CARBOXYLIC ACID, 3-(DIETHYLAMINOETHOXY)-RefChem:367662DTXSID609679482-[2-(Diethylamino)ethoxy]-6-methyl-3-(propan-2-yl)benzoic acid3-(2-Diethylaminoethoxy)-p-cymene-2-carboxylic acidBenzoic acid, 2-[2-(diethylamino)ethoxy]-6-methyl-3-(1-methylethyl)-
Database identifiers
- CAS
53335-18-5- PubChem CID
- 40734
- DTXSID
DTXSID60967948- Nikkaji
- J85.289I
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Boiling point
- 422.3 · 422.3±45.0 °C(Predicted)
- Density
- 1.04 · 1.040±0.06 g/cm3(Predicted)
- pka
- 1.09 · 1.09±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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