6,7-Diethoxy-4-methylcoumarin
Basic information
- CAS
314744-06-4- Standard SMILES
CCOc1cc2oc(=O)cc(C)c2cc1OCC- InChIKey
BVALWPRSDDHKIU-UHFFFAOYSA-N- Molecular formula
- C14H16O4
- Average molar mass
- 248.27 g/mol
- Monoisotopic mass
- 248.10485899
Names & identifiers
- Preferred name
- 6,7-Diethoxy-4-methylcoumarin
- IUPAC
- 6,7-diethoxy-4-methylchromen-2-one
- English name
- 6,7-DIETHOXY-4-METHYLCOUMARIN
- Molecular formula
- C14H16O4
- Molecular weight
- 248.27
Names & synonyms
6,7-Diethoxy-4-methylcoumarin314744-06-46,7-diethoxy-4-methyl-2H-chromen-2-one6,7-diethoxy-4-methylchromen-2-oneMFCD00037506Enamine_000550Oprea1_723798SCHEMBL591362orb2567168BVALWPRSDDHKIU-UHFFFAOYSA-NDTXSID601372731HMS1395I22
Show more names
2H-1-Benzopyran-2-one, 6,7-diethoxy-4-methyl-
HY-D0063STL4565776,7-diethoxy-4-methyl-chromen-2-oneAKOS001017364DA-70276CS-0009978ST503314836,7-diethoxy-4-methyl-2H-1-benzopyran-2-one
Database identifiers
- CAS
314744-06-4- PubChem CID
- 688976
- DTXSID
DTXSID601372731
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Melting point
- 98 · 98-100 °C(lit.)
- Boiling point
- 396.8 · 396.8±42.0 °C(Predicted)
- Density
- 1.148 · 1.148±0.06 g/cm3(Predicted)
- solubility
- DMF: soluble
- form
- Solid
- color
- Light brown to brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- WGK Germany
- 3 · 3
- F
- 8 · 8
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
- F
- 8
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses6,7-Diethoxy-4-methylcoumarin is a substrate of fluorogenic dealkylase used to measure cytochrome-mediated monooxygenase.
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Related reactions
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Compound notes
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