4-Methylcoumarin
Basic information
- CAS
607-71-6- Standard SMILES
Cc1cc(=O)oc2ccccc12- InChIKey
PSGQCCSGKGJLRL-UHFFFAOYSA-N- Molecular formula
- C10H8O2
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.05242949
Overview
4-methylcoumarin has been reported in Trigonella foenum-graecum with data available.
Names & identifiers
- Preferred name
- 4-Methylcoumarin
- IUPAC
- 4-methylchromen-2-one
- English name
- 4-Methylcumarin
- Molecular formula
- C10H8O2
- Molecular weight
- 160.17
Names & synonyms
4-Methylcoumarin4-methylchromen-2-one4-Methyl-2H-1-benzopyran-2-oneCOUMARIN, 4-METHYL-2H-1-Benzopyran-2-one, 4-methyl-EINECS 210-141-1UNII-2YZ8R79U9HNSC 20100BRN 01216482YZ8R79U9HNSC-20100METHYLCOUMARIN, 4-
Show more names
4-METHYLCUMARIN4-methyl-coumari4-Methylbenzopyrone4-Methyl-chromen-2-one4-Methyl-2H-chromen-2-one4-methyl-1-benzopyran-2-one4-Methyl-2-oxo-2H-benzopyran4-methyl-2h-1-benzopyran-2-on
DTXSID002095165-17-10-00166 (Beilstein Handbook Reference)RefChem:99861DTXCID501320072H-1-Benzopyran-2-one, 4-methyl-(9CI)210-141-1PSGQCCSGKGJLRL-UHFFFAOYSA-N607-71-6
Database identifiers
- CAS
607-71-6- PubChem CID
- 11833
- DTXSID
DTXSID00209516- ChEMBL
CHEMBL12279- UNII
- 2YZ8R79U9H
- EC Number
- 210-141-1
- Nikkaji
- J48.498I
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
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 79 to · 79.0 to 83.0 °C
- Boiling point
- 180 °C/15mmHg · 180°C/15mmHg(lit.)
- Density
- 1.0538 · 1.0538 (rough estimate)
- refractive index
- 1.4108 · 1.4108 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Almost insoluble in water, slightly soluble in cold alcohol, soluble in hot alcohol and in most oils.
- form
- powder to crystal
- color
- White to Orange to Green
- Odor
- Dry, hay-like, rather weak Coumarin-type odor of good tenacity
- λmax
- 270 nm · 270nm(EtOH)(lit.)
- LogP
- 2.42 · 2.420 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2932.20.0500
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses4-Methylcumarin is used as an intermediate in organic synthesis and for flavoring.
Preparation methods
PreparationFrom mera-Cresol and Malic acid.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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