Propanoic acid, 3-(hexylthio)-
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Basic information
- CAS
68298-41-9- Standard SMILES
CCCCCCSCCC(=O)O- InChIKey
NKECJPAGCPRNDI-UHFFFAOYSA-N- Molecular formula
- C9H18O2S
- Average molar mass
- 190.31 g/mol
- Monoisotopic mass
- 190.10275099
Names & identifiers
- Preferred name
- Propanoic acid, 3-(hexylthio)-
- IUPAC
- 3-hexylsulfanylpropanoic acid
- English name
- 3-(hexylthio)propionic acid
- Molecular formula
- C9H18O2S
- Molecular weight
- 190.3
Names & synonyms
Propanoic acid, 3-(hexylthio)-EINECS 269-565-0DTXSID70887320NSC 8527RefChem:869372DTXCID101999393-Hexylthiopropionic acid68298-41-93-(Hexylthio)propanoic acid3-(Hexylthio)propionic acid3-hexylsulfanylpropanoic acid3-(HEXYLSULFANYL)PROPANOIC ACID
Show more names
SCHEMBL9015776NSC8527NKECJPAGCPRNDI-UHFFFAOYSA-Nbeta-(Hexyl-mercapto)propionic acidNSC-8527DS-004609NS00060179
Database identifiers
- CAS
68298-41-9- PubChem CID
- 94923
- DTXSID
DTXSID70887320- EC Number
- 269-565-0
- Nikkaji
- J289.146H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 115
Physicochemical properties
- EPA Substance Registry System
- 3 · 3-Hexylthiopropionic acid (68298-41-9)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 3-(hexylthio)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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