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Methylnon-2-inoat
METHYL OCTINE CARBONATE · FEMA 2726 · Methylnon-2-inoat · Methyl 2-nonynoate · METHYL NON-2-YNOATE · METHYLOCTINCARBONAT · Methyl Octyne Carbon · Methyl2-Nonynoate>methyloctynecarbonate
Identifikatoren & physikalische Daten
| CAS No. | 111-80-8 |
|---|---|
| Summenformel | C10H16O2 |
| Durchschnittliche Molmasse | 168,23 g/mol |
| Monoisotopische Masse | 168,11502975 g/mol |
| SMILES | CCCCCCC#CC(=O)OC |
| InChIKey | NTLJTUMJJWVCTL-UHFFFAOYSA-N |
| PubChem CID | 8137 |
| ChEMBL | CHEMBL3185173 |
| ChEBI | CHEBI:51749 |
| EC No. | 203-909-2 |
| DTXSID | DTXSID3047639 |
| Lokaler Name | Methylnon-2-inoat |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 183 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Duftstoffe | Fragrance substance (Methyl octine carbonate) -> IFRA amendment 49Fragrance Ingredient (Methyl 2-nonynoate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.913-0.9160.915 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble in oilsInsoluble in waterSoluble (in ethanol) |
| Siedepunkt | 121.00 to 122.00 °C. @ 20.00 mm Hg121-122 °C (20 mm Hg)121 °C20 mm Hg(lit.) |
| Brechungsindex | 1.445-1.451n20/D 1.448(lit.) |
| Physical Description | LiquidColourless oily liquidPeach, violet aroma |
| Dampfdruck | 5.03-7.45Pa at 20-25℃ |
| FEMA | 2726 | METHYL 2-NONYNOATE |
| Flammpunkt | 213 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow |
| Geruch | at 1.00 % in dipropylene glycol. floral green violet leaf melon cucumber |
| Geruchsart | green |
| Biologische Quelle | synthetic |
| JECFA Number | 1356 |
| BRN | 1759870 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3 |
| InChIKey | NTLJTUMJJWVCTL-UHFFFAOYSA-N |
| SMILES | CCCCCCC#CC(=O)OC |
| LogP (Verteilungskoeffizient) | 3.4 at 20℃ and pH7 |
| CAS Datenbank | 111-80-8(CAS DataBase Reference) |
| EPA chemische Informationen | 2-Nonynoic acid, methyl ester (111-80-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1828 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H317: May cause an allergic skin reaction [Warning Sensitization, Skin] |
|---|---|
| Regulatorische Informationen | Chemical: 2-Nonynoic acid, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Nonynoic acid, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Nonynoic acid, methyl ester 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)REACH registered substance: Methyl non-2-ynoate (EC: 203-909-2)Methyl 2-nonynoate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Octynoic and nonynoic acid esters |
| Hazard Classes and Categories | Acute Tox. 4 (99.6%)Skin sensitisation - category 1A |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29161900 |
| RTECS-Nr. | RB3450000 |
| R-Sätze (R) | 36/37/38-22-36/38 |
| Toxizität | The acute oral LD50 in rats was reported as 2.22 g/kg (1.79-2.65 g/kg) (Moreno, 1973) and the acute dermal LD50 in rabbits as less than 5 g/kg (Moreno, 1973) |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/37/39-37/39 |
Anwendungen & Verwendung
Beschreibung
Methyl 2-nonynoate has a characteristic violet-like odor with a sweet taste reminiscent of fresh peach, unripe banana, and cucumber peel. May be prepared from 2-octene by way of 1-octyne and octyne carboxylic acid.
Occurrence
Has apparently not been reported to occur in nature
Herstellung & Synthese
synthetische
From 2-octene by way of 1-octyne and octyne carboxylic acid.