Basic information
- CAS
6178-45-6- Standard SMILES
CCCOC(=O)c1cc(OC)c(OC)c(OC)c1- InChIKey
FZUOVWLTJMRMHO-UHFFFAOYSA-N- Molecular formula
- C13H18O5
- Average molar mass
- 254.28 g/mol
- Monoisotopic mass
- 254.11542367
Names & identifiers
- Preferred name
- Propyl 3,4,5-trimethoxybenzoate
- IUPAC
- propyl 3,4,5-trimethoxybenzoate
- English name
- propyl 3,4,5-trimethoxybenzoate
- Molecular formula
- C13H18O5
- Molecular weight
- 254.28
Names & synonyms
Propyl 3,4,5-trimethoxybenzoate6178-45-6EINECS 228-225-1J2W7BC2P46DTXSID90210772BENZOIC ACID, 3,4,5-TRIMETHOXY-, PROPYL ESTERRefChem:176471DTXCID20133263228-225-1UNII-J2W7BC2P46SCHEMBL7956551SCHEMBL9203709
Show more names
3,4,5-Trimethoxybenzoic acid propyl ester
SCHEMBL9680396FZUOVWLTJMRMHO-UHFFFAOYSA-NAKOS008947948NS00034789
Database identifiers
- CAS
6178-45-6- PubChem CID
- 80315
- DTXSID
DTXSID90210772- UNII
- J2W7BC2P46
- EC Number
- 228-225-1
- Nikkaji
- J211.440B
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Boiling point
- 177 · 177-179 °C(Press: 7 Torr)
- Density
- 1.094 · 1.094±0.06 g/cm3(Predicted)
- FDA UNII
- 2 W7BC2P46 · J2W7BC2P46
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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