Pentaerythrityl tricaprate
Basic information
- CAS
68818-67-7- Standard SMILES
CCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC- InChIKey
ZJIMGYIZWJATOE-UHFFFAOYSA-N- Molecular formula
- C35H66O7
- Average molar mass
- 598.9 g/mol
- Monoisotopic mass
- 598.48085444
Names & identifiers
- Preferred name
- Pentaerythrityl tricaprate
- IUPAC
- [2,2-bis(decanoyloxymethyl)-3-hydroxypropyl] decanoate
- English name
- Didecanoic acid 2-(hydroxymethyl)-2-[(decanoyloxy)methyl]-1,3-propanediyl ester
- Molecular formula
- C35H66O7
- Molecular weight
- 598.89434
Names & synonyms
Pentaerythrityl tricaprate68818-67-7Pentaerythritol tricapratePentaerythritol, tridecanoateDecanoic acid, 2-(hydroxymethyl)-2-(((1-oxodecyl)oxy)methyl)-1,3-propanediyl ester62250I97BO2-((Decanoyloxy)methyl)-2-(hydroxymethyl)propane-1,3-diyl bis(decanoate)[2,2-bis(decanoyloxymethyl)-3-hydroxypropyl] decanoateUNII-62250I97BOorb1695726SCHEMBL30978496DTXSID701341438
Show more names
tridecanoatePentaerythritol tri(decanoate)Tridecanoic acid 3-hydroxy-2,2-bis(hydroxymethyl)propyl esterDidecanoic acid 2-(hydroxymethyl)-2-[(decanoyloxy)methyl]-1,3-propanediyl ester
AKOS040753455T33915Q272634242-[(Decanoyloxy)methyl]-2-(hydroxymethyl)propane-1,3-diyl didecanoate
Database identifiers
- CAS
68818-67-7- PubChem CID
- 14252000
- DTXSID
DTXSID701341438- UNII
- 62250I97BO
- Nikkaji
- J122.545F
Properties
Computed structural properties
- XLogP
- 11.6
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 34
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 566
Physicochemical properties
- FDA UNII
- 62250 I97BO · 62250I97BO
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Related reactions
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Compound notes
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