3-Hydroxy-2-(hydroxymethyl)-2-methylpropyl propanoate

HCID 85529670

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1823912-16-8
Standard SMILES: CCC(=O)OCC(C)(CO)CO
InChIKey: FELBLIUSCXATDQ-UHFFFAOYSA-N
Molecular formula: C8H16O4
Average molar mass: 176.21 g/mol
Monoisotopic mass: 176.10485899

Names & identifiers

Preferred name: 3-Hydroxy-2-(hydroxymethyl)-2-methylpropyl propanoate
IUPAC: [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] propanoate

Names & synonyms

3-hydroxy-2-(hydroxymethyl)-2-methylpropyl propanoateSCHEMBL1002097DTXSID8011932341,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, 1-propanoate1823912-16-8

Database identifiers

CAS: 1823912-16-8
PubChem CID: 85529670
DTXSID: DTXSID801193234
Nikkaji: J114.922I

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 140

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…