Basic information
- CAS
32065-99-9- Standard SMILES
CCN(CC)CCCCOC(=O)c1cc(OC)c(OC)c(OC)c1- InChIKey
YMFPHXRHDDQKNI-UHFFFAOYSA-N- Molecular formula
- C18H29NO5
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.20457303
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-, 4-(diethylamino)butyl ester
- IUPAC
- 4-(diethylamino)butyl 3,4,5-trimethoxybenzoate
- English name
- 3,4,5-Trimethoxybenzoic acid 4-(diethylamino)butyl ester
- Molecular formula
- C18H29NO5
- Molecular weight
- 339.43
Names & synonyms
BRN 267163432065-99-93,4,5-Trimethoxybenzoic acid 4-(diethylamino)butyl esterBENZOIC ACID, 3,4,5-TRIMETHOXY-, 4-(DIETHYLAMINO)BUTYL ESTERDTXSID101858774-10-00-02018 (Beilstein Handbook Reference)RefChem:327008DTXCID501083684-(diethylamino)butyl 3,4,5-trimethoxybenzoate
Database identifiers
- CAS
32065-99-9- PubChem CID
- 36057
- DTXSID
DTXSID10185877- Nikkaji
- J42.020D
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Melting point
- 138.5 · 138.5-139.5 °C(Solv: acetone (67-64-1); ethyl ether (60-29-7))
- Boiling point
- 188 · 188-190 °C(Press: 11 Torr)
- Density
- 1.053 · 1.053±0.06 g/cm3(Predicted)
- pka
- 10.36 · 10.36±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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