Grundinformationen
- Standard-SMILES
C=CCc1cc(OC)c2c(c1OC)OCO2- InChIKey
QQRSPHJOOXUALR-UHFFFAOYSA-N- Summenformel
- C12H14O4
- Durchschnittliche Molmasse
- 222,24 g/mol
- Monoisotopische Masse
- 222,08920893
Überblick
Apiole is a member of benzodioxoles. It has a role as a metabolite.
Namen und Bezeichner
- Bevorzugter Name
- Apiole
- IUPAC
- 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole
- Lokaler Name
- 5-Allyl-4,7-dimethoxy-1,3-benzodioxol
- Englischer Name
- 4,7-Dimethoxy-5-(2-propanyl)-1,3-benzodioxole
- Summenformel
- C12H14O4
- Molmasse
- 222.24
Namen und Synonyme
ApioleApioline523-80-8ApiolApiole (parsley)5-Allyl-4,7-dimethoxy-1,3-benzodioxole1-Allyl-2,5-dimethoxy-3,4-methylenedioxybenzeneAPIOLUMQQ67504PXO4,7-dimethoxy-5-(prop-2-en-1-yl)-2H-1,3-benzodioxoleNSC-9070DTXSID4041236
Weitere Namen anzeigen
NSC9070NSC 9070parsleyapiolAPIOLE WITH GCparsleycamphor
4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole4,7-Dimethoxy-5-(2-propen-1-yl)-1,3-BenzodioxoleRefChem:57677Apiol 1503DTXCID2021236208-349-2Parsley apioleParsley camphor
Datenbank-Bezeichner
- CAS
523-80-8- PubChem CID
- 10659
- DTXSID
DTXSID4041236- ChEMBL
CHEMBL1560118- ChEBI
CHEBI:70353- UNII
- QQ67504PXO
- EC Number
- 208-349-2
- Nikkaji
- J6.635D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 36,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 243
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesBoiling point
Density1.124-1.135
Solubility
Insoluble in water; soluble in ether, acetone and glacial acetic acid
Soluble (in ethanol)
Boiling Point
294.00 to 295.00 °C. @ 760.00 mm Hg
294 °C
Melting Point30 °C
Refractive Index1.536-1.538
Physical Description
Solid
Colourless to yellow or light green liquid; Slight parsley like aroma
Collision Cross Section
146.1 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
154.9 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- 29 °C · 29°C
- Siedepunkt
- 294 °C · 294°C
- Dichte
- 1.015 · 1.0150
- Brechungsindex
- 20 · nD20 1.536-1.538
- storage temp.
- 2 · 2-8°C
- Geruch (Odor)
- 100 % · at 100.00 %. parsley faint
- Geruchsart
- herbal
- Major Application
- food and beveragespharmaceutical
- InChI
- 1S/C12H14O3/c1-4-5-9-6-10(13-3)12-11(8(9)2)14-7-15-12/h4,6H,1,5,7H2,2-3H3
- InChIKey
- RDEQCPAQHKHHHB-UHFFFAOYSA-N
- SMILES
- CC1=C(OCO2)C2=C(C=C1CC=C)OC
- LogP
- 3.481 · 3.481 (est)
- EPA chemische Informationen
- 1 · 1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propenyl)- (523-80-8)
Sicherheit und Regulatorisches
Sicherheitsdaten
- wgk
- WGK 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propen-1-yl)-: ACTIVE
Anwendungen
Verwendenantipyretic, diuretic, insecticide
Darstellung
synthetischeApiole is prepared isolation from Parsley seed oil, containing 70-80% Apiole. 2) it is synthesized from 2-Hydroxy-3,4-methy lenedioxy-1-allyl benzene by oxidation followed by methylation.
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