Pentyl thiocyanatoacetate
Basic information
- CAS
5439-31-6- Standard SMILES
CCCCCOC(=O)CSC#N- InChIKey
USRQZOYSVUTGMQ-UHFFFAOYSA-N- Molecular formula
- C8H13NO2S
- Average molar mass
- 187.26 g/mol
- Monoisotopic mass
- 187.06669983
Names & identifiers
- Preferred name
- Pentyl thiocyanatoacetate
- IUPAC
- pentyl 2-thiocyanatoacetate
- English name
- Pentyl=thiocyanatoacetate
- Molecular formula
- C8H13NO2S
- Molecular weight
- 187.26
Names & synonyms
5439-31-6Pentyl thiocyanatoacetateACETIC ACID, THIOCYANATO-, PENTYL ESTERJFO57AKU2ONSC-15095DTXSID40202763RefChem:1094571DTXCID70125254Thiocyanatoacetic acid pentyl esterThiocyano-essigsaeure-N-amyl-esterPentyl=thiocyanatoacetateNSC 15095
Show more names
Thiocyano-essigsaeure-N-amyl-ester [German]UNII-JFO57AKU2OWLN: NCS1VO5Pentyl (thiocyanato)acetateNSC15095ACETIC ACID, 2-THIOCYANATO-, PENTYL ESTER
Database identifiers
- CAS
5439-31-6- PubChem CID
- 21580
- DTXSID
DTXSID40202763- UNII
- JFO57AKU2O
- Nikkaji
- J54.974F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- Boiling point
- 275.249 · 275.249±23.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.092 · 1.092±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- FDA UNII
- 57 AKU2O · JFO57AKU2O
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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