Basic information
- CAS
67590-54-9- Standard SMILES
CC(C)C12COP(=O)(OC1)OC2C- InChIKey
OROFHAYZSNQDJY-UHFFFAOYSA-N- Molecular formula
- C8H15O4P
- Average molar mass
- 206.18 g/mol
- Monoisotopic mass
- 206.07079595
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2-(hydroxymethyl)-2-isopropyl-1-methyl-, cyclic phosphate (1:1)
- IUPAC
- 3-methyl-4-propan-2-yl-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide
Names & synonyms
BRN 22606364-Isopropyl-8-methyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octan-1-one67590-54-92,6,7-Trioxa-1-phosphabicyclo(2.2.2)octan-1-one, 4-isopropyl-8-methyl-2-(Hydroxymethyl)-2-isopropyl-1-methyl-1,3-propanediol, cyclic phosphate (1:1)1,3-Propanediol, 2-(hydroxymethyl)-2-isopropyl-1-methyl-, cyclic phosphate (1:1)RefChem:219614DTXSID309869493-Methyl-4-(propan-2-yl)-2,6,7-trioxa-1lambda~5~-phosphabicyclo[2.2.2]octan-1-one
Database identifiers
- CAS
67590-54-9- PubChem CID
- 3051635
- DTXSID
DTXSID30986949
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 251
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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