1,3-Propanediol, 2-(hydroxymethyl)-2-isopropyl-, cyclic phosphite (1:1)
Basic information
- CAS
51486-55-6- Standard SMILES
CC(C)C12COP(OC1)OC2- InChIKey
JKKXVCKZMHGQLJ-UHFFFAOYSA-N- Molecular formula
- C7H13O3P
- Average molar mass
- 176.15 g/mol
- Monoisotopic mass
- 176.06023127
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2-(hydroxymethyl)-2-isopropyl-, cyclic phosphite (1:1)
- IUPAC
- 4-propan-2-yl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane
Names & synonyms
BRN 53283391,3-PROPANEDIOL, 2-(HYDROXYMETHYL)-2-ISOPROPYL-, CYCLIC PHOSPHITE (1:1)51486-55-6DTXSID201994652,6,7-Trioxa-1-phosphabicyclo[2.2.2]octane, 4-(1-methylethyl)-4-Isopropyl-1,2,6,7-phosphatrioxabicyclo[2.2.2]octane4-Isopropyl-1,2,6,7-phosphatrioxabicyclo(2.2.2)octane2,6,7-Trioxa-1-phosphabicyclo(2.2.2)octane, 4-(1-methylethyl)-RefChem:219613DTXCID50121956JKKXVCKZMHGQLJ-UHFFFAOYSA-N4-Isopropyl-2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane
Show more names
4-Isopropyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octaneSCHEMBL106014674-(propan-2-yl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane
Database identifiers
- CAS
51486-55-6- PubChem CID
- 40030
- DTXSID
DTXSID20199465- Nikkaji
- J581.893A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
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Compound notes
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