Completing data — usually done within a minute
Basic information
- Standard SMILES
COc1cc2ccc(=O)oc2cc1O- InChIKey
RODXRVNMMDRFIK-UHFFFAOYSA-N- Molecular formula
- C10H8O4
- Average molar mass
- 192.17 g/mol
- Monoisotopic mass
- 192.04225874
Names & identifiers
- Preferred name
- Scopoletin
- IUPAC
- 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
- English name
- Scopoletin
- Molecular formula
- C10H8O4
- Molecular weight
- 192.17
Names & synonyms
Scopoletol7-HYDROXY-6-METHOXY-2H-CHROMEN-2-ONE6-Methoxy-7-hydroxycoumarin6-METHOXYCOUMARINScopoletine6-MethylesculetinCHRYSATROPIC ACID7-HYDROXY-6-METHOXYCOUMARIN7-HYDROXY-6-METHOXY-2H-1-BENZOPYRAN-2-ONEBaogongteng B
Database identifiers
- CAS
92-61-5- PubChem CID
- 5280460
- DTXSID
DTXSID0075368- ChEMBL
CHEMBL71851- ChEBI
CHEBI:17488- UNII
- KLF1HS0SXJ
- EC Number
- 202-171-9
- Nikkaji
- J4.658B
Properties
Physicochemical properties
- Melting point
- 203 · 203-205 °C (lit.)
- Boiling point
- 288.14 °C · 288.14°C (rough estimate)
- Density
- 1.2932 · 1.2932 (rough estimate)
- refractive index
- 1.543 · 1.5430 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sightly, Heated), Ethyl Acetate (Slightly, Heated), Methanol (Slightly, Heated)
- pka
- 7.91 · 7.91±0.20(Predicted)
- form
- Crystalline Powder
- color
- Beige
- Water Solubility
- Slightly soluble
- Merck
- 14 · 14,8408
- BRN
- 156296 · 156296
- InChI
- 1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
- InChIKey
- RODXRVNMMDRFIK-UHFFFAOYSA-N
- SMILES
- COc1cc2C=CC(=O)Oc2cc1O
- LogP
- 1.28 · 1.280 (est)
- CAS DataBase Reference
- 92 · 92-61-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 HS0SXJ · KLF1HS0SXJ
- NIST Chemistry Reference
- 7 · 7-Hydroxy-6-methoxy-2h-1-benzopyran-2-one(92-61-5)
- EPA Substance Registry System
- Scopoletin (92-61-5)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 28 · NA.28
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 305 · P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 2 · 2
- RTECS
- 6930000 · GN6930000
- HS Code
- 29322090 · 29322090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- rtecs
- GN6930000
- hs_code
- 29322090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesScopoletin is the aglucone of Scopolin. Used for cosmetics, topical formulations, and foods. Dyes and metabolites.
General DescriptionScopoletin is a coumarin compound and pharmacologically active chemical that is found in various plant species.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6.
Related reactions
1 records
Linked notes
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