Octanoic acid, 3-oxo-, 1,1',1''-(1,2,3-propanetriyl) ester
Basic information
- CAS
68444-14-4- Standard SMILES
CCCCCC(=O)CC(=O)OCC(COC(=O)CC(=O)CCCCC)OC(=O)CC(=O)CCCCC- InChIKey
DNBRLNRCKKEJHW-UHFFFAOYSA-N- Molecular formula
- C27H44O9
- Average molar mass
- 512.6 g/mol
- Monoisotopic mass
- 512.29853298
Names & identifiers
- Preferred name
- Octanoic acid, 3-oxo-, 1,1',1''-(1,2,3-propanetriyl) ester
- IUPAC
- 2,3-bis(3-oxooctanoyloxy)propyl 3-oxooctanoate
- English name
- propane-1,2,3-triyl tris(3-oxooctanoate)
- Molecular formula
- C27H44O9
- Molecular weight
- 512.63
Names & synonyms
Propane-1,2,3-triyl tris(3-oxooctanoate)68444-14-4Glycerol tri(3-oxooctanoate)Glyceryl tri(3-oxooctanoate)EINECS 270-586-2DTXSID00988096Octanoic acid, 3-oxo-, 1,2,3-propanetriyl esterOctanoic acid, 3-oxo-, 1,1',1''-(1,2,3-propanetriyl) esterRefChem:855989DTXCID101415245270-586-2DNBRLNRCKKEJHW-UHFFFAOYSA-N
Show more names
Tris(3-oxooctanoic acid)1,2,3-propanetriyl ester
NS00061800
Database identifiers
- CAS
68444-14-4- PubChem CID
- 110323
- DTXSID
DTXSID00988096- EC Number
- 270-586-2
- Nikkaji
- J310.555E
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 26
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 659
Physicochemical properties
- EPA Substance Registry System
- Glycerol tri(3-oxooctanoate) (68444-14-4)
- 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 InformationOctanoic acid, 3-oxo-, 1,1',1''-(1,2,3-propanetriyl) ester: INACTIVE
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Compound notes
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