Basic information
- CAS
6047-17-2- Standard SMILES
CCCCOCCCOC(=O)CCOc1cc(Cl)c(Cl)cc1Cl- InChIKey
UFYGEGSDUCLKNR-UHFFFAOYSA-N- Molecular formula
- C16H21Cl3O4
- Average molar mass
- 383.7 g/mol
- Monoisotopic mass
- 382.050542
Names & identifiers
- Preferred name
- 3-Butoxypropyl 3-(2,4,5-trichlorophenoxy)propanoate
- IUPAC
- 3-butoxypropyl 3-(2,4,5-trichlorophenoxy)propanoate
- English name
- 3-butoxypropyl 3-(2,4,5-trichlorophenoxy)propanoate
- Molecular formula
- C16H21Cl3O4
- Molecular weight
- 383.69
Names & synonyms
3-butoxypropyl 3-(2,4,5-trichlorophenoxy)propanoateUNII-2VW9W0TH2A2VW9W0TH2A6047-17-2Propanoic acid, 3-(2,4,5-trichlorophenoxy)-, 3-butoxypropyl esterDTXSID70975877Propionic acid, 3-(2,4,5-trichlorophenoxy)-, 3-butoxypropyl ester3-(2,4,5-Trichlorophenoxy)propionic acid propylene glycol butyl ether esterRefChem:93296DTXCID001403269NS00125644Q27255667
Show more names
3-(2,4,5-Trichlorophenoxy)propionic acid 3-butoxypropyl ester
Database identifiers
- CAS
6047-17-2- PubChem CID
- 33040
- DTXSID
DTXSID70975877- UNII
- 2VW9W0TH2A
- Nikkaji
- J51.095E
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Boiling point
- 498.71 °C · 498.71°C (rough estimate)
- Density
- 1.255 · 1.2550 (rough estimate)
- refractive index
- 1.532 · 1.5320 (estimate)
- form
- Liquid
- FDA UNII
- 2 VW9W0TH2A · 2VW9W0TH2A
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 500 mg/kg PCOC** -,997,66
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-rat: 500 mg/kg PCOC** -,997,66
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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