Orthoformic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol
Basic information
- CAS
70636-87-2- Standard SMILES
CC(C)(C)C12COC(OC1)OC2- InChIKey
GMBZHAZDIZEIMO-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Names & identifiers
- Preferred name
- Orthoformic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol
- IUPAC
- 4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
- English name
- 4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22
Names & synonyms
4-tert-ButylbicycloorthocarboxylateOrthoformic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol70636-87-22,6,7-Trioxabicyclo(2.2.2)octane, 4-tert-butyl-DTXSID60220904RefChem:367037DTXCID501433954-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octaneSCHEMBL105826632,6,7-Trioxabicyclo[2.2.2]octane, 4-(1,1-dimethylethyl)-
Database identifiers
- CAS
70636-87-2- PubChem CID
- 155387
- DTXSID
DTXSID60220904
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 161
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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