Basic information
- CAS
81795-60-0- Standard SMILES
CC(C)N1COCO[C@H]2CCC[C@@H]21- InChIKey
XQLWGNBBUDFALE-UWVGGRQHSA-N- Molecular formula
- C10H19NO2
- Average molar mass
- 185.26 g/mol
- Monoisotopic mass
- 185.14157885
Names & identifiers
- Preferred name
- (5aS,8aS)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine
- IUPAC
- (5aS,8aS)-5-propan-2-yl-4,5a,6,7,8,8a-hexahydrocyclopenta[f][1,3,5]dioxazepine
- English name
- 4H-Cyclopenta-1,3,5-dioxazepine,hexahydro-5-(1-methylethyl)-,trans-(9CI)
- Molecular formula
- C10H19NO2
- Molecular weight
- 185.26
Names & synonyms
NSC36186881795-60-0DTXSID50320604NSC-361868(5aS,8aS)-5-(Propan-2-yl)hexahydro-2H,4H-cyclopenta[f][1,3,5]dioxazepine4H-Cyclopenta-1,3,5-dioxazepine,hexahydro-5-(1-methylethyl)-,trans-(9CI)
Database identifiers
- CAS
81795-60-0- PubChem CID
- 338643
- DTXSID
DTXSID50320604
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 21.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Boiling point
- 244.818 · 244.818±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.009 · 1.009±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.604 · 7.604±0.20(predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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