3-hexyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one
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Basic information
- CAS
924775-32-6- Standard SMILES
CCCCCCc1c(C)c2ccc(O)c(O)c2oc1=O- InChIKey
PCSMMQGQHGLTOY-UHFFFAOYSA-N- Molecular formula
- C16H20O4
- Average molar mass
- 276.33 g/mol
- Monoisotopic mass
- 276.13615911
Names & identifiers
- Preferred name
- 3-hexyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one
- IUPAC
- 3-hexyl-7,8-dihydroxy-4-methylchromen-2-one
- English name
- 3-Hexyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one
- Molecular formula
- C16H20O4
- Molecular weight
- 276.33
Names & synonyms
3-hexyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one924775-32-6MFCD087418243-hexyl-7,8-dihydroxy-4-methylchromen-2-one2H-1-benzopyran-2-one, 3-hexyl-7,8-dihydroxy-4-methyl-ALBB-015454AKOS005174898NS-04512CS-02974983-hexyl-7,8-dihydroxy-4-methyl-chromen-2-oneEN300-303186H31148
Show more names
3-hexyl-7,8-dihydroxy-4-methyl-2H-1-benzopyran-2-one
Database identifiers
- CAS
924775-32-6- PubChem CID
- 16394683
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Melting point
- 122 · 122-124 °C(Solv: ethanol (64-17-5))
- Boiling point
- 458.4 · 458.4±45.0 °C(Predicted)
- Density
- 1.183 · 1.183±0.06 g/cm3(Predicted)
- pka
- 7.97 · 7.97±0.20(Predicted)
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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