Basic information
- CAS
55680-37-0- Standard SMILES
CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC- InChIKey
GZJYBYBQDJAIJV-UHFFFAOYSA-N- Molecular formula
- C21H40O6
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.28248899
Names & identifiers
- Preferred name
- Pentaerythrityl dicaprylate
- IUPAC
- [2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] octanoate
- English name
- 2,2-bis(hydroxymethyl)-1,3-propanediyl dioctanoate
- Molecular formula
- C21H40O6
- Molecular weight
- 388.54
Names & synonyms
Pentaerythrityl dicaprylate55680-37-094Q38N3U0YPentaerythritol dicaprylate2,2-Bis(hydroxymethyl)-1,3-propanediyl dioctanoateEINECS 259-750-4DTXSID10204198OCTANOIC ACID, 1,1'-(2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL) ESTERRefChem:859766DTXCID10126689259-750-4UNII-94Q38N3U0Y
Show more names
Pentaerythritol dioctanoateDioctanoic acid 2,2-bis(hydroxymethyl)-1,3-propanediyl esterOctanoic acid, 1,1'-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester
SCHEMBL2802499GZJYBYBQDJAIJV-UHFFFAOYSA-NNS000333642,2-Bis(hydroxymethyl)propane-1,3-diyl dioctanoateQ27271699
Database identifiers
- CAS
55680-37-0- PubChem CID
- 11618009
- DTXSID
DTXSID10204198- UNII
- 94Q38N3U0Y
- EC Number
- 259-750-4
- Nikkaji
- J122.526J
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 20
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 347
Physicochemical properties
- FDA UNII
- 94 Q38N3U0Y · 94Q38N3U0Y
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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