Ethyl 2-butyl-2-cyanohexanoate
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Basic information
- CAS
67105-41-3- Standard SMILES
CCCCC(C#N)(CCCC)C(=O)OCC- InChIKey
WLLOYTIHTJTCCF-UHFFFAOYSA-N- Molecular formula
- C13H23NO2
- Average molar mass
- 225.33 g/mol
- Monoisotopic mass
- 225.17287898
Names & identifiers
- Preferred name
- Ethyl 2-butyl-2-cyanohexanoate
- IUPAC
- ethyl 2-butyl-2-cyanohexanoate
- English name
- 2-Butyl-2-cyanohexanoic acid ethyl ester
- Molecular formula
- C13H23NO2
- Molecular weight
- 225.33
Names & synonyms
ethyl 2-butyl-2-cyanohexanoate67105-41-3ethyl2-butyl-2-cyanohexanoateNSC1662822-Butyl-2-cyanohexanoic acid ethyl esterSCHEMBL7709450ethyl 2-butyl-2-cyano-hexanoateDTXSID80304558CS-M0232MFCD00085873AKOS016007139NSC-166282
Show more names
Hexanoic acid, 2-butyl-2-cyano-, ethyl ester
CS-13558DB-342929C11529F788554
Database identifiers
- CAS
67105-41-3- PubChem CID
- 296279
- DTXSID
DTXSID80304558- Nikkaji
- J308.929K
Properties
Computed structural propertiesFilling in
- XLogP
- 4.2
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 244
Physicochemical properties
- Boiling point
- 258.5 · 258.5±8.0 °C(Predicted)
- Density
- 0.938 · 0.938±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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