4,5,5-Trimethyl-1,3-dioxane
Basic information
- CAS
6301-68-4- Standard SMILES
CC1OCOCC1(C)C- InChIKey
XUCXDHOVTYDMBM-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Names & identifiers
- Preferred name
- 4,5,5-Trimethyl-1,3-dioxane
- IUPAC
- 4,5,5-trimethyl-1,3-dioxane
- English name
- m-Dioxane, 4,5,5-trimethyl-
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
4,5,5-Trimethyl-1,3-dioxane6301-68-4m-Dioxane, 4,5,5-trimethyl-NSC42591m-Dioxane,5,5-trimethyl-SCHEMBL7857247DTXSID90285667XUCXDHOVTYDMBM-UHFFFAOYSA-N4,5,5-Trimethyl-1,3-dioxane #NSC-425911,3-Dioxane, 4,5,5-trimethyl-
Database identifiers
- CAS
6301-68-4- PubChem CID
- 238282
- DTXSID
DTXSID90285667- Nikkaji
- J100.406I
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 99.1
Physicochemical properties
- Boiling point
- 132.4 · 132.4±8.0 °C(Predicted)
- Density
- 0.885 · 0.885±0.06 g/cm3(Predicted)
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Compound notes
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