Basic information
- CAS
865658-82-8- Standard SMILES
Cc1ccc(COc2coc(CO)cc2=O)cc1- InChIKey
UUGYSJYNNDNYTN-UHFFFAOYSA-N- Molecular formula
- C14H14O4
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.08920892
Names & identifiers
- Preferred name
- 2-(hydroxymethyl)-5-[(4-methylbenzyl)oxy]-4H-pyran-4-one
- IUPAC
- 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one
- English name
- 2-(HYDROXYMETHYL)-5-[(4-METHYLBENZYL)OXY]-4H-PYRAN-4-ONE
- Molecular formula
- C14H14O4
- Molecular weight
- 246.26
Names & synonyms
865658-82-82-(hydroxymethyl)-5-[(4-methylbenzyl)oxy]-4H-pyran-4-one2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]-4H-pyran-4-one2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-oneMFCD038484812-(Hydroxymethyl)-5-((4-methylbenzyl)oxy)-4H-pyran-4-oneSMR000180335Bionet2_001176MLS000547237CHEMBL1431673HMS1367F10HMS2414D12
Show more names
4H-Pyran-4-one, 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]-
AKOS005091013CS-03308132-(hydroxymethyl)-5-(p-tolylmethoxy)pyran-4-one3W-0822SR-01000306817SR-01000306817-1
Database identifiers
- CAS
865658-82-8- PubChem CID
- 1474692
- ChEMBL
CHEMBL1431673
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- Boiling point
- 495.6 · 495.6±45.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 14.83 · 14.83±0.10(Predicted)
- HS Code
- 2932990090 · 2932990090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2932990090
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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