3-(Ethylsulfanyl)butanoic acid
Basic information
- CAS
89534-40-7- Standard SMILES
CCSC(C)CC(=O)O- InChIKey
CFYGRPLJFXVZKY-UHFFFAOYSA-N- Molecular formula
- C6H12O2S
- Average molar mass
- 148.23 g/mol
- Monoisotopic mass
- 148.05580079
Names & identifiers
- Preferred name
- 3-(Ethylsulfanyl)butanoic acid
- IUPAC
- 3-ethylsulfanylbutanoic acid
- English name
- Butanoic acid,3-(ethylthio)-
- Molecular formula
- C6H12O2S
- Molecular weight
- 148.22
Names & synonyms
3-(Ethylthio)butanoic acid89534-40-73-(Ethylsulfanyl)butanoic acid3-ethylsulfanylbutanoic acid3-(Ethylthio)-butanoic AcidMFCD121315523-(Ethylthio)-butanoicAcid3-Ethylthio butanoic acidSCHEMBL8751207Butanoic acid, 3-(ethylthio)-DTXSID703105073-(Ethylsulfanyl)butanoic acid #
Show more names
CFYGRPLJFXVZKY-UHFFFAOYSA-N
NSC227914BUTANOIC ACID,3-(ETHYLTHIO)-NSC-227914BS-52465DB-315428CS-0161209D80779F692351
Database identifiers
- CAS
89534-40-7- PubChem CID
- 313506
- DTXSID
DTXSID70310507
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 93.1
Physicochemical properties
- Boiling point
- 146 °C · 146 °C(Press: 15 Torr)
- Density
- 1.085 · 1.085±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.32 · 4.32±0.10(Predicted)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 290 · H290-H314
- Precautionary statements
- 234 · P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501
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
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H290-H314
- Precautionary statements
- P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501
Chemistry & industry
Applications
Uses3-(Ethylthio)-butanoic Acid is a reagent in the synthesis of amide using polyer-bound EDC (1-ethyl-3-(3-dimethylaminopropyl)carbodiimide) as coupling reagent.
Upstream & downstream products
Upstream raw materials
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Compound notes
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