Basic information
- CAS
1333-47-7- Standard SMILES
Cc1cc2ccccc2oc1=O- InChIKey
VIIIJFZJKFXOGG-UHFFFAOYSA-N- Molecular formula
- C10H8O2
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.0524295
Overview
3-methylcoumarin has been reported in Thapsia garganica with data available.
Names & identifiers
- Preferred name
- Methylcoumarin (mixed isomers)
- IUPAC
- 3-methylchromen-2-one
- English name
- 3-METHYL-CHROMEN-2-ONE
- Molecular formula
- C10H8O2
- Molecular weight
- 160.17
Names & synonyms
1333-47-7methylcoumarin2H-1-Benzopyran-2-one, methyl-EINECS 215-592-85HV5045SSFMETHYLCOUMARINSRefChem:818547methyl-2h-1-benzopyran-2-oneDTXSID10870978DTXCID0015163873-Methylcoumarin2445-82-1
Show more names
3-methyl-coumari3-Methy Coumarin3-methyloxanaphthone3-Methyl-chromen-2-on3-Methyl-2-oxochromene3-Methyl-2-oxo-2H-benzopyran3-methyl-2h-1-benzopyran-2-on
3-Methyl-2H-chromen-2-one3-METHYL-CHROMEN-2-ONEMethyl-2-benzopyrone3-Methyl-2H-1-benzopyran-2-one3-methylchromen-2-oneCOUMARIN, 3-METHYL-2H-1-Benzopyran-2-one, 3-methyl-MFCD00059758
Database identifiers
- CAS
1333-47-7、2445-82-1- PubChem CID
- 17130
- DTXSID
DTXSID201031385- UNII
- 9PCU0P29Z3
- EC Number
- 215-592-8、219-498-8
- Nikkaji
- J96.128K
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Melting point
- 91 °C · 91°C
- Boiling point
- 292.5 °C · 292.5°C (estimate)
- Density
- 1.0924 · 1.0924 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- Store at room temperature
- Appearance
- Light yellow to yellow Solid
- LogP
- 2.42 · 2.420 (est)
- FDA UNII
- 9 PCU0P29Z3 · 9PCU0P29Z3
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H402
- Precautionary statements
- 264 · P264-P270-P273-P301+P310+P330-P405-P501
Safety & regulation
Hazard information
Regulatory InformationChemical: 2H-1-Benzopyran-2-one, methyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H402
- Precautionary statements
- P264-P270-P273-P301+P310+P330-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2H-1-Benzopyran-2-one, methyl-: INACTIVE
Applications
Uses3-Methyl-chromen-2-one has a vanilla fragrance and is used in fragrances and cosmetics. It is also used as intermediates in organic synthesis.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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