Orthoacetic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol
Basic information
- CAS
70636-88-3- Standard SMILES
CC12OCC(C(C)(C)C)(CO1)CO2- InChIKey
RFOOWUVDJFJZDN-UHFFFAOYSA-N- Molecular formula
- C10H18O3
- Average molar mass
- 186.25 g/mol
- Monoisotopic mass
- 186.12559443
Names & identifiers
- Preferred name
- Orthoacetic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol
- IUPAC
- 4-tert-butyl-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane
- English name
- 4-tert-butyl-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane
- Molecular formula
- C10H18O3
- Molecular weight
- 186.25
Names & synonyms
70636-88-31-Methyl-4-tert-butylbicycloorthocarboxylateOrthoacetic acid, cyclic ester with 2-(tert-butyl)-2-(hydroxymethyl)-1,3-propanediol2,6,7-Trioxabicyclo(2.2.2)octane, 4-tert-butyl-1-methyl-DTXSID20220905RefChem:366992DTXCID101433964-tert-butyl-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane2,6,7-Trioxabicyclo[2.2.2]octane, 4-(1,1-dimethylethyl)-1-methyl-
Database identifiers
- CAS
70636-88-3- PubChem CID
- 155388
- DTXSID
DTXSID20220905
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 192
Physicochemical properties
- Boiling point
- 200.9 · 200.9±20.0 °C(Predicted)
- Density
- 1.083 · 1.083±0.06 g/cm3(Predicted)
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Compound notes
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