Grundinformationen
- Standard-SMILES
COc1ccc2ccc(=O)oc2c1- InChIKey
LIIALPBMIOVAHH-UHFFFAOYSA-N- Summenformel
- C10H8O3
- Durchschnittliche Molmasse
- 176,17 g/mol
- Monoisotopische Masse
- 176,04734412
Überblick
Herniarin is a member of the class of coumarins that is coumarin substituted by a methoxy group at position 7. It has a role as a fluorochrome.
Namen und Bezeichner
- Bevorzugter Name
- Methylumbelliferone
- IUPAC
- 7-methoxychromen-2-one
- Lokaler Name
- 7-Methoxycumarin
- Englischer Name
- 7-Methoxycoumarin
- Summenformel
- C10H8O3
- Molmasse
- 176.17
Namen und Synonyme
7-MethoxycoumarinHerniarin531-59-97-Methoxy-2H-chromen-2-oneAyapaninMethylumbelliferone7-methoxychromen-2-oneHerniarine7-Methoxy-2H-1-benzopyran-2-one2H-1-BENZOPYRAN-2-ONE, 7-METHOXY-DGK72G008ANSC-404559
Weitere Namen anzeigen
2H-1-Benzopyran-2-one,7-methoxy-AYAPAMINHernianin
CHEBI:5679DTXSID5060196RefChem:25893DTXCID5041354208-513-3Coumarin, 7-methoxy-Methyl umbelliferyl etherMETHOXYCOURMARIN, 7-
Datenbank-Bezeichner
- CAS
531-59-9- PubChem CID
- 10748
- DTXSID
DTXSID5060196- ChEMBL
CHEMBL49732- ChEBI
CHEBI:5679- UNII
- DGK72G008A
- EC Number
- 208-513-3
- Nikkaji
- J11.715C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 35,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 234
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesChemical shift
FragrancesFragrance substance (7-Methoxycoumarin) -> IFRA amendment 43
LogP2.13
Solubility0.133 mg/mL
Boiling Point334.00 to 335.00 °C. @ 760.00 mm Hg
Melting Point117 - 118 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 117 · 117-121 °C(lit.)
- Siedepunkt
- 247.77 °C · 247.77°C (rough estimate)
- Dichte
- 1.1795 · 1.1795 (rough estimate)
- Brechungsindex
- 1.45 · 1.4500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMF: soluble
- Aggregatzustand
- Powder
- Farbe
- Beige to salmon-pinkish
- Geruch (Odor)
- 100 % · at 100.00 %. balsam tonka sweet
- Geruchsart
- balsamic
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- MISCIBLE
- BRN
- 141728 · 141728
- Major Application
- flavors and fragrances
- InChI
- 1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
- InChIKey
- LIIALPBMIOVAHH-UHFFFAOYSA-N
- SMILES
- COc1ccc2C=CC(=O)Oc2c1
- LogP
- 1.821 · 1.821 (est)
- CAS Datenbank
- 531 · 531-59-9(CAS DataBase Reference)
- NIST chemische Informationen
- 2 H-1-benzopyran-2-one, · 2H-1-benzopyran-2-one, 7-methoxy-(531-59-9)
- EPA chemische Informationen
- 2 H-1-Benzopyran-2-one, · 2H-1-Benzopyran-2-one, 7-methoxy- (531-59-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.
Not Classified
Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, 7-methoxy-
2H-1-Benzopyran-2-one, 7-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- F
- 8
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 32129000
- RTECS-Nr.
- DJ3100380
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites7-methoxycoumarin has known human metabolites that include 4-Hydroxy-7-methoxycoumarin and 7-Hydroxycoumarin.
Cellular LocationsCytoplasm
Verwendung und Herstellung
IFRA Fragrance Standards
7-Methoxycoumarin
2H-1-Benzopyran-2-one, 7-methoxy-; Herniarin
IFRA_STD_158.pdf
43
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient_Restriction: This material should be used only in the limited quantity as stated in the Standard
General Manufacturing Information2H-1-Benzopyran-2-one, 7-methoxy-: ACTIVE
Anwendungen
Verwenden7-Methoxycoumarin is a compound biosynthesized in lavender that exhibits antimicrobial activity.
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Ergänzende Hinweise
DefinitionChEBI: A member of the class of coumarins that is coumarin substituted by a methoxy group at position 7.
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