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3-Butylphthalid
butylphthalide · 3-Butylphthalide · 3-n-Butylphathlide · 3-Butylisobenzofuran-1(3H)-one · FEMA 3334 · Butylphathlide · 3-butyl-1(3H)-Isobenzofuranone · n-Butylphthalide
Identifikatoren & physikalische Daten
| CAS No. | 3413-15-8 |
|---|---|
| Summenformel | C12H14O2 |
| Durchschnittliche Molmasse | 190,24 g/mol |
| Monoisotopische Masse | 190,09937969 g/mol |
| SMILES | CCCCC1OC(=O)c2ccccc21 |
| InChIKey | HJXMNVQARNZTEE-UHFFFAOYSA-N |
| PubChem CID | 61361 |
| ChEMBL | CHEMBL248594 |
| ChEBI | CHEBI:177504 |
| EC No. | 228-000-8 |
| DTXSID | DTXSID50863687 |
| Lokaler Name | 3-Butylphthalid |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 212 |
| LogP (Verteilungskoeffizient) | 2.800 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.068-1.0741.0527 (rough estimate) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Slightly soluble in watersoluble in oilsoluble (in ethanol)Chloroform (Slightly), Methanol (Slightly)Almost insoluble in water, soluble in alcohol and oils. |
| Siedepunkt | 177.00 to 178.00 °C. @ 15.00 mm Hg113 °C (0.2 mm Hg)265.75°C (rough estimate) |
| Brechungsindex | 1.524-1.5291.5197 (estimate) |
| Physical Description | colourless, oily liquidwarm-spicy herbaceous aroma |
| FEMA | 3334 | 3-N-BUTYLPHTHALIDE |
| Lagerbedingungen | Sealed in dry,Store in freezer, under -20°C |
| Aggregatzustand | Oil |
| Farbe | Colourless to Yellow |
| Geruch | at 10.00 % in dipropylene glycol. herbal phenolic celery |
| Geruchsart | herbal |
| JECFA Number | 1169 |
| Stabilität | Hygroscopic |
| Hauptanwendungen | metabolomicsvitamins, nutraceuticals, and natural products |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 |
| InChIKey | HJXMNVQARNZTEE-UHFFFAOYSA-N |
| SMILES | O=C1C2=CC=CC=C2C(CCCC)O1 |
| LogP (Verteilungskoeffizient) | 2.80 |
| NIST chemische Informationen | 3-Butylphthalide(6066-49-5) |
| EPA chemische Informationen | 1(3H)-Isobenzofuranone, 3-butyl- (6066-49-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 68.8% (88 of 128) of all reports.WarningH315 (31.2%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 128 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1(3H)-Isobenzofuranone, 3-butyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)1(3H)-Isobenzofuranone, 3-butyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 1(3H)-Isobenzofuranone, 3-butyl-: Human health tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (31.2%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| TSCA-Inventar-Status | TSCA listed |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Occurrence
Reported found in Levisticum officinale (lovage) and L. acutilobum; also in celery oil.
Herstellung & Synthese
synthetische
From celery oil; from phthalide via bromination and subsequent reaction of the resulting phthalidic acid with n-butyl magnesium bromide.