Basic information
- CAS
21897-55-2- Standard SMILES
CCCCCCC(=O)OCC(CO)(CO)CO- InChIKey
PBHMHFVAFKKQIA-UHFFFAOYSA-N- Molecular formula
- C12H24O5
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.16237386
Names & identifiers
- Preferred name
- 3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate
- IUPAC
- [3-hydroxy-2,2-bis(hydroxymethyl)propyl] heptanoate
- English name
- 3-hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate
- Molecular formula
- C12H24O5
- Molecular weight
- 248.31596
Names & synonyms
3-Hydroxy-2,2-bis(hydroxymethyl)propyl heptanoate21897-55-2Pentaerythrityl monoheptanoate6VDO7EE629EINECS 244-642-1UNII-6VDO7EE629SCHEMBL6394786DTXSID00176299PBHMHFVAFKKQIA-UHFFFAOYSA-NPENTAERYTHRITOL, MONOHEPTANOATENS00026987Q27265586
Show more names
Heptanoic acid 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
Heptanoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester
Database identifiers
- CAS
21897-55-2- PubChem CID
- 89093
- DTXSID
DTXSID00176299- UNII
- 6VDO7EE629
- EC Number
- 244-642-1
- Nikkaji
- J225.473E
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- FDA UNII
- 6 VDO7EE629 · 6VDO7EE629
Chemistry & industry
Suppliers1 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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