Basic information
- CAS
4063-41-6- Standard SMILES
Cc1cc2c(ccc3c(C)cc(=O)oc32)o1- InChIKey
PFFGIQUVLUEURV-UHFFFAOYSA-N- Molecular formula
- C13H10O3
- Average molar mass
- 214.22 g/mol
- Monoisotopic mass
- 214.06299418
Overview
4,5'-Dimethylangelicin is a furanocoumarin.
Names & identifiers
- Preferred name
- 4,8-Dimethyl-2H-furo(2,3-h)-1-benzopyran-2-one
- IUPAC
- 4,8-dimethylfuro[2,3-h]chromen-2-one
- English name
- 4,5'-dimethylangelicin
- Molecular formula
- C13H10O3
- Molecular weight
- 214.22
Names & synonyms
4,5'-Dimethylangelicin4,8-Dimethylisopsoralen4063-41-64,8-DIMETHYL-2H-FURO(2,3-h)-1-BENZOPYRAN-2-ONEMY4U269RF5DTXSID501936384,8-Dimethyl-2H-furo[2,3-h]-1-benzopyran-2-oneRefChem:484275DTXCID901161294,5'-Dimethyl angelicin4,8-dimethylfuro[2,3-h]chromen-2-oneCHEMBL50703
Show more names
2,6-Dimethyl-3,9-dioxa-8H-benzo[e]indene-8-one2H-Furo[2,3-h]-1-benzopyran-2-one, 4,8-dimethyl-
4,8-Dimethyl-2H-furo[2,3-h]chromen-2-oneCHEBI:82453NSC6272602H-Furo(2,3-h)(1)benzopyran-2-one, 4,8-dimethyl-2H-Furo[2,3-h][1]benzopyran-2-one, 4,8-dimethyl-BRN 01895304',4-Dimethylangelicin5-Benzofuranacrylic acid, 4-hydroxy-beta,2-dimethyl-, delta-lactone
Database identifiers
- CAS
4063-41-6- PubChem CID
- 61322
- DTXSID
DTXSID50193638- ChEMBL
CHEMBL50703- ChEBI
CHEBI:82453
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 347
Experimental & physicochemical properties
LogP2.79
Physicochemical properties
- Melting point
- 182 · 182-183 °C
- Boiling point
- 278.5 °C · 278.5°C (estimate)
- Density
- 1.2306 · 1.2306 (rough estimate)
- refractive index
- 1.474 · 1.4740 (estimate)
- IARC
- 3 · 3 (Vol. Sup 7) 1987
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Carcinogen Classification
4,5'-Dimethylangelicin plus ultraviolet A radiation
Group 3: Not classifiable as to its carcinogenicity to humans
Volume Sup 7: Overall Evaluations of Carcinogenicity: An Updating of IARC Monographs Volumes 1 to 42, 1987; 440 pages; ISBN 92-832-1411-0 (out of print)
1987
1987
Chemistry & industry
Additional notes
DefinitionChEBI: 4,5'-Dimethylangelicin is a furanocoumarin.
Related reactions
1 records
Compound notes
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