Basic information
- CAS
4200-61-7- Standard SMILES
CCCCCCCCCCCCSC(C)(CCC(=O)O)SCCCCCCCCCCCC- InChIKey
XWIMFKGLFGDSOG-UHFFFAOYSA-N- Molecular formula
- C29H58O2S2
- Average molar mass
- 502.9 g/mol
- Monoisotopic mass
- 502.38782344
Names & identifiers
- Preferred name
- Pentanoic acid, 4,4-bis(dodecylthio)-
- IUPAC
- 4,4-bis(dodecylsulfanyl)pentanoic acid
- English name
- 4,4-Bis(dodecylthio)pentanoic acid
- Molecular formula
- C29H58O2S2
- Molecular weight
- 502.91
Names & synonyms
4,4-Bis(dodecylthio)pentanoic acidPentanoic acid, 4,4-bis(dodecylthio)-4,4-Bis(dodecylthio)valeric acidDTXSID2063349RefChem:368196DTXCID30400174200-61-74,4-bis(dodecylsulfanyl)pentanoic acidC29H58O2S2XWIMFKGLFGDSOG-UHFFFAOYSA-NMFCD00920083
Database identifiers
- CAS
4200-61-7- PubChem CID
- 77867
- DTXSID
DTXSID2063349- Nikkaji
- J421.714D
Properties
Computed structural properties
- XLogP
- 12.9
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 27
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- EPA Substance Registry System
- 4 · 4,4-Bis(dodecylthio)valeric acid (4200-61-7)
- 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 InformationPentanoic acid, 4,4-bis(dodecylthio)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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