2-Methyl-1,3,6-trioxocane
Basic information
- CAS
2781-01-3- Standard SMILES
CC1OCCOCCO1- InChIKey
GIKNJVNWABGPEE-UHFFFAOYSA-N- Molecular formula
- C6H12O3
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.07864424
Names & identifiers
- Preferred name
- 2-Methyl-1,3,6-trioxocane
- IUPAC
- 2-methyl-1,3,6-trioxocane
- English name
- 2-Methyl-1,3,6-trioxocane
- Molecular formula
- C6H12O3
- Molecular weight
- 132.16
Names & synonyms
2-Methyl-1,3,6-trioxocane1,3,6-Trioxocane, 2-methyl-2781-01-35YJ3611OQBUNII-5YJ3611OQBAcetaldehyde, cyclic oxydiethylene acetalDTXSID20182130RefChem:87962DTXCID30104621GIKNJVNWABGPEE-UHFFFAOYSA-NSCHEMBL48720692-Methyl-1,3,6-trioxocane #
Show more names
Q27263056
Database identifiers
- CAS
2781-01-3- PubChem CID
- 76020
- DTXSID
DTXSID20182130- UNII
- 5YJ3611OQB
- Nikkaji
- J100.468I
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 66.7
Physicochemical properties
- Boiling point
- 32 °C · 32 °C(Press: 1.0 Torr)
- Density
- 0.978 · 0.978±0.06 g/cm3(Predicted)
- LogP
- 0.237 · 0.237 (est)
- FDA UNII
- 5 YJ3611OQB · 5YJ3611OQB
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Related reactions
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Compound notes
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