Basic information
- CAS
67590-49-2- Standard SMILES
CC1OP2(=O)OCC1(C)CO2- InChIKey
LJOCPDNNEOUEKQ-UHFFFAOYSA-N- Molecular formula
- C6H11O4P
- Average molar mass
- 178.12 g/mol
- Monoisotopic mass
- 178.03949583
Names & identifiers
- Preferred name
- 1,3-Propanediol, 1,2-dimethyl-2-(hydroxymethyl)-, cyclic phosphate (1:1)
- IUPAC
- 3,4-dimethyl-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide
Names & synonyms
BRN 22548064,8-Dimethyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octan-1-one67590-49-22,6,7-Trioxa-1-phosphabicyclo(2.2.2)octan-1-one, 4,8-dimethyl-1,2-Dimethyl-2-(hydroxymethyl)-1,3-propanediol, cyclic phosphate (1:1)1,3-Propanediol, 1,2-dimethyl-2-(hydroxymethyl)-, cyclic phosphate (1:1)RefChem:219537DTXSID709869483,4-Dimethyl-2,6,7-trioxa-1lambda~5~-phosphabicyclo[2.2.2]octan-1-one
Database identifiers
- CAS
67590-49-2- PubChem CID
- 3051630
- DTXSID
DTXSID70986948
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 215
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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