Basic information
- CAS
25724-54-3- Standard SMILES
CCC(CCCCOC(=O)c1ccccc1)COC(=O)c1ccccc1- InChIKey
CVQOBYGTHWIAGJ-UHFFFAOYSA-N- Molecular formula
- C22H26O4
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.18310931
Names & identifiers
- Preferred name
- 6-(Benzoyloxy)-2-ethylhexyl benzoate
- IUPAC
- 5-(benzoyloxymethyl)heptyl benzoate
- English name
- Dibenzoic acid 2-ethylhexamethylene ester
- Molecular formula
- C22H26O4
- Molecular weight
- 354.44
Names & synonyms
25724-54-3DTXSID909486096-(BENZOYLOXY)-2-ETHYLHEXYL BENZOATERefChem:1073720DTXCID901376837Benzoic acid, 2-ethylhexanediol diesterHEXANEDIOL, 2-ETHYL-, DIBENZOATE1,6-Hexanediol, 2-ethyl-, 1,6-dibenzoateDibenzoic acid 2-ethylhexamethylene ester
Database identifiers
- CAS
25724-54-3- PubChem CID
- 33153
- DTXSID
DTXSID90948609- Nikkaji
- J49.396A
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Boiling point
- 447.66 °C · 447.66°C (rough estimate)
- Density
- 1.0924 · 1.0924 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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