Basic information
- CAS
56158-58-8- Standard SMILES
CCCCCCC(=O)OCC(CO)(COC(=O)CCCCCC)COC(=O)CCCCCC- InChIKey
BXKGEHTYSZRXRV-UHFFFAOYSA-N- Molecular formula
- C26H48O7
- Average molar mass
- 472.7 g/mol
- Monoisotopic mass
- 472.34000387
Names & identifiers
- Preferred name
- Pentaerythrityl triheptanoate
- IUPAC
- [2,2-bis(heptanoyloxymethyl)-3-hydroxypropyl] heptanoate
- English name
- 2-(hydroxymethyl)-2-[[(1-oxoheptyl)oxy]methyl]propane-1,3-diyl bisheptanoate
- Molecular formula
- C26H48O7
- Molecular weight
- 472.66
Names & synonyms
Pentaerythrityl triheptanoate56158-58-8pentaerythritol triheptanoateA3F1C7V55H2-(Hydroxymethyl)-2-(((1-oxoheptyl)oxy)methyl)propane-1,3-diyl bisheptanoateEINECS 260-026-5UNII-A3F1C7V55HDTXSID10204693BXKGEHTYSZRXRV-UHFFFAOYSA-NNS00033470Q272735642-[(Heptanoyloxy)methyl]-2-(hydroxymethyl)propane-1,3-diyl diheptanoate
Show more names
2-(hydroxymethyl)-2-[[(1-oxoheptyl)oxy]methyl]propane-1,3-diyl bisheptanoateBisheptanoic acid 2-hydroxymethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl esterHeptanoic acid, 1,1'-[2-(hydroxymethyl)-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl] ester
HEPTANOIC ACID, 1,1'-(2-(HYDROXYMETHYL)-2-(((1-OXOHEPTYL)OXY)METHYL)-1,3-PROPANEDIYL) ESTER
Database identifiers
- CAS
56158-58-8- PubChem CID
- 92035
- DTXSID
DTXSID10204693
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 25
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 449
Physicochemical properties
- FDA UNII
- 3 F1C7V55H · A3F1C7V55H
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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