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3,7,7-Trimethylbicyclo[4.1.0]hept-3-en
carene · DELTA-3-CARENE · δ-3-Carene · 3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPT-3-ENE · Car-3-ene · 3-Carene, stabilized, 90% · DELTA-CARENE · D-CARENE
![Molekülstruktur von 3,7,7-Trimethylbicyclo[4.1.0]hept-3-en](/img/chemical/26049.png)
Identifikatoren & physikalische Daten
| CAS No. | 13466-78-9 |
|---|---|
| Summenformel | C10H16 |
| Durchschnittliche Molmasse | 136,23 g/mol |
| Monoisotopische Masse | 136,12520051 g/mol |
| SMILES | CC1=CCC2C(C1)C2(C)C |
| InChIKey | BQOFWKZOCNGFEC-UHFFFAOYSA-N |
| PubChem CID | 26049 |
| ChEMBL | CHEMBL506854 |
| ChEBI | CHEBI:35661 |
| EC No. | 236-719-3 |
| DTXSID | DTXSID4047462 |
| Lokaler Name | 3,7,7-Trimethylbicyclo[4.1.0]hept-3-en |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 186 |
| Stoffklassen | Biological Agents -> Terpenes |
| Duftstoffe | Fragrance Ingredient (delta-3-Carene) -> IFRA transparency List |
| Pestizide | Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: Not approved |
| LogP (Verteilungskoeffizient) | 4.38 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.86 at 68 °F (USCG, 1999) - Less dense than waterwill float0.860-0.8680.86 g/cm3 (20 °C) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in watersoluble in benzene, pet etherSlightly soluble (in ethanol)Chloroform: SolubleMethanol: Soluble |
| Siedepunkt | 338 °F at 760 mmHg (USCG, 1999)169.00 to 174.00 °C. @ 705.00 mm Hg169-174 °C175-178 °C170–172 °C (338–342 °F443–445 K) |
| Schmelzpunkt | < 25 °C25°C |
| Dampfdruck | 3.72 [mmHg] |
| Brechungsindex | 1.468-1.478n 20/D 1.474 (lit.) |
| FEMA | 3821 | DELTA-3-CARENE |
| Flammpunkt | 47 °C - closed cup |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | liquid |
| Farbe | Clear colorless to slightly yellow |
| Geruch | at 100.00 %. citrus terpenic herbal pine solvent resinous phenolic cypress medicinal woody |
| Geruchsart | citrus |
| Biologische Quelle | synthetic |
| JECFA Number | 1342 |
| Merck | 1836 |
| Henry-Konstante | 1.6×10-4 mol/(m3Pa) at 25℃, Falk et al. (1990) |
| Stabilität | Stable. Flammable. Incompatible with strong oxidizing agents. |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 |
| InChIKey | BQOFWKZOCNGFEC-UHFFFAOYSA-N |
| SMILES | CC1=CCC2C(C1)C2(C)C |
| LogP (Verteilungskoeffizient) | 4.38 |
| EPA chemische Informationen | 3-Carene (13466-78-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.2% (3 of 1766) of reports.DangerH226 (97.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P301+P316, P302+P352, P303+P361+P353, P321, P331, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1766 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-Regulation (EC) No 1831/2003 (amended)Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)2007/442Bicyclo4.1.0hept-3-ene, 3,7,7-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-: Human health tier II assessment |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Gesundheitsgefahren | Inhalation causes headache, confusion, respiratory distress. Ingestion irritates entire digestive system and may injure kidneysif liquid enters lungs, it causes severe pneumonitis. Contact with eyes or skin causes irritation. (USCG, 1999) |
| Gefahrenübersicht | A skin and eye irritantMay cause headache and confusion[CAMEO] May cause irritationMay cause skin sensitization[MSDSonline] Turpentine and the monoterpenes (alpha-pinene, beta-pinene, 3-carene) are skin and mucous membrane irritants, and in high concentrations, are central nervous system (CNS) depressants. A dermal sensitizer |
Anwendungen & Verwendung
Beschreibung
Hydroperoxides of Δ-3-carene are allergens contained in turpentine. Occupational exposure occurs in painters, varnishers, or in ceramic decoration. The percentage of Δ-3-Carene is higher in Indonesian turpentine than in Portugese.
Occurrence
Reported present in basil oil, bell pepper, bilberry, black currant berry juice and buds, fennel oil, grapefruit juice, kumquat peel oil, lemon peel oil, lime peel oil (cold pressed and distilled), lovage seed, mandarin peel oil, orange juice, orange peel oil, orange (bitter) peel oil, tangerine peel oil and other natural products.
Verwenden
Solvent, intermediate. 3-Carene is a mutagenic compound that may be found in the fumes of heating freshly cut spruce and birch chips. 3-Carene is also found i many esential oils and it inhibits acetylcholinesterase activity.
Herstellung & Synthese
synthetische
Extracted from the pine tree oil.