2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one
Basic information
- CAS
119322-99-5- Standard SMILES
CC1=CC(=O)OC(C(C)(C)C)O1- InChIKey
HWPXDBBVCANLFT-UHFFFAOYSA-N- Molecular formula
- C9H14O3
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.0942943
Names & identifiers
- Preferred name
- 2-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-one
- IUPAC
- 2-tert-butyl-6-methyl-1,3-dioxin-4-one
Names & synonyms
119322-99-52-(1,1-Dimethylethyl)-6-methyl-4H-1,3-dioxin-4-oneRefChem:249580SCHEMBL10718688DTXSID101229264DB-0595952-tert-Butyl-6-methyl-2H,4H-1,3-dioxin-4-one
Database identifiers
- CAS
119322-99-5- PubChem CID
- 558963
- DTXSID
DTXSID101229264
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 222
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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