Coumarin, 3-acetyl-7-methyl-
Basic information
- CAS
20280-93-7- Standard SMILES
CC(=O)c1cc2ccc(C)cc2oc1=O- InChIKey
UBRNWFAJPPGJGV-UHFFFAOYSA-N- Molecular formula
- C12H10O3
- Average molar mass
- 202.21 g/mol
- Monoisotopic mass
- 202.06299418
Names & identifiers
- Preferred name
- Coumarin, 3-acetyl-7-methyl-
- IUPAC
- 3-acetyl-7-methylchromen-2-one
- English name
- 3-acetyl-7-methyl-2H-chromen-2-one
- Molecular formula
- C12H10O3
- Molecular weight
- 202.21
Names & synonyms
20280-93-73-Acetyl-7-methylcoumarinCOUMARIN, 3-ACETYL-7-METHYL-BRN 0160620DTXSID801741374-17-00-06297 (Beilstein Handbook Reference)RefChem:334401DTXCID70966283-acetyl-7-methyl-2H-chromen-2-one3-acetyl-7-methylchromen-2-oneMFCD017318533-Acetyl-7-methyl-2H-1-benzopyran-2-one
Show more names
3-acetyl-7-methyl-coumarin3-acetyl-7-methyl-2-chromenone3-ethanoyl-7-methyl-chromen-2-one
SCHEMBL126111803-acetyl-7-methyl-chromen-2-oneALBB-008115AKOS002679511LS-028962H-1-Benzopyran-2-one, 3-acetyl-7-methyl-H24727
Database identifiers
- CAS
20280-93-7- PubChem CID
- 30091
- DTXSID
DTXSID80174137- Nikkaji
- J82.946C
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Boiling point
- 403.2 · 403.2±45.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- EWG's Food Scores
- 1 · 1
- 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
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Related reactions
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Compound notes
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