Basic information
- CAS
72050-81-8- Standard SMILES
CCCN(CCCCO)C(C)C(OC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(O)cc1- InChIKey
IKRHUEZVUOIRSJ-UHFFFAOYSA-N- Molecular formula
- C26H37NO7
- Average molar mass
- 475.6 g/mol
- Monoisotopic mass
- 475.25700252
Names & identifiers
- Preferred name
- Benzyl alcohol, 4-hydroxy-alpha-(1-(N-(4-hydroxybutyl)-N-propylamino)ethyl)-3,4,5-trimethoxybenzoate (ester)
- IUPAC
- [2-[4-hydroxybutyl(propyl)amino]-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate
- English name
- 4-[[2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]propylamino]butyl=3,4,5-trimethoxybenzoate
- Molecular formula
- C26H37NO7
- Molecular weight
- 475.58
Names & synonyms
BRN 279474672050-81-8Benzyl alcohol, 4-hydroxy-alpha-(1-(N-(4-hydroxybutyl)-N-propylamino)ethyl)-3,4,5-trimethoxybenzoate (ester)RefChem:328554DTXSID209927762-[(4-HYDROXYBUTYL)(PROPYL)AMINO]-1-(4-HYDROXYPHENYL)PROPYL 3,4,5-TRIMETHOXYBENZOATE4-[[2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]propylamino]butyl=3,4,5-trimethoxybenzoateBenzoic acid, 3,4,5-trimethoxy-, 4-[[2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]propylamino]butyl ester
Database identifiers
- CAS
72050-81-8- PubChem CID
- 51541
- DTXSID
DTXSID20992776
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 15
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 555
Physicochemical properties
- Boiling point
- 589.8 · 589.8±50.0 °C(Predicted)
- Density
- 1.151 · 1.151±0.06 g/cm3(Predicted)
- pka
- 9.96 · 9.96±0.26(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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