1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, trihydrate
Basic information
- CAS
447454-55-9- Standard SMILES
CC(CO)(CO)CO.O.O.O- InChIKey
AHYOYQZYOHMKSA-UHFFFAOYSA-N- Molecular formula
- C5H18O6
- Average molar mass
- 174.19 g/mol
- Monoisotopic mass
- 174.11033829
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, trihydrate
- IUPAC
- 2-(hydroxymethyl)-2-methylpropane-1,3-diol;trihydrate
Names & synonyms
1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, trihydrate447454-55-9DTXSID407853492-(hydroxymethyl)-2-methylpropane-1,3-diol;trihydrate2-(Hydroxymethyl)-2-methylpropane-1,3-diol--water (1/3)
Database identifiers
- CAS
447454-55-9- PubChem CID
- 71361685
- DTXSID
DTXSID40785349
Properties
Computed structural properties
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 50.4
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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