Basic information
- CAS
5981-06-6- Standard SMILES
C1COCOCO1- InChIKey
ULAGGPJVDRGWTI-UHFFFAOYSA-N- Molecular formula
- C4H8O3
- Average molar mass
- 104.1 g/mol
- Monoisotopic mass
- 104.04734411
Names & identifiers
- Preferred name
- 1,3,5-Trioxepane
- IUPAC
- 1,3,5-trioxepane
- English name
- finishing agent DTF-7
- Molecular formula
- C4H8O3
- Molecular weight
- 104.1
Names & synonyms
1,3,5-Trioxepane1,3,5-TRIOXACYCLOHEPTANE5981-06-6038R511H1RNSC-511991UNII-038R511H1RDTXSID80208547NSC 511991RefChem:72352DTXCID30131038ULAGGPJVDRGWTI-UHFFFAOYSA-N1,5-Trioxepane
Show more names
finishing agent DTF-71,3,6-Trioxacycloheptane
NSC5119911,3,5-trioxepan1,5-TrioxacycloheptaneSCHEMBL1246546SCHEMBL28883949Q27247541
Database identifiers
- CAS
5981-06-6- PubChem CID
- 22294
- DTXSID
DTXSID80208547- UNII
- 038R511H1R
- Nikkaji
- J122.155H
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 40.2
Physicochemical properties
- Boiling point
- 129.5 · 129.5-131.5 °C
- Density
- 1.069 · 1.069±0.06 g/cm3(Predicted)
- FDA UNII
- 38 R511H1R · 038R511H1R
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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