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3,7-Dimethylocta-2,6-diensure
3,7-dimethylocta-2,6-dienoic acid · 3,7-DIMETHYL-2,6-OCTADIENOIC ACID · GERANID · geranicaci · Geranic acid · decaprenoic acid · RARECHEM AL BO 0140 · Geranic acid, sum of isomers
Identifikatoren & physikalische Daten
| CAS No. | 459-80-3 |
|---|---|
| Summenformel | C10H16O2 |
| Durchschnittliche Molmasse | 168,23 g/mol |
| Monoisotopische Masse | 168,11502975 g/mol |
| SMILES | CC(C)=CCCC(C)=CC(=O)O |
| InChIKey | ZHYZQXUYZJNEHD-UHFFFAOYSA-N |
| PubChem CID | 9989 |
| ChEMBL | CHEMBL3182124 |
| EC No. | 207-299-9 |
| DTXSID | DTXSID0047115 |
| Lokaler Name | 3,7-Dimethylocta-2,6-diensure |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 208 |
| Siedepunkt | 250.00 °C. @ 760.00 mm Hg250 °C(lit.) |
| Schmelzpunkt | 21.00 °C. @ 760.00 mm Hg185-186 °C (decomp) |
| Physical Description | Liquid |
| Dichte | 0.97 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.484(lit.) |
| FEMA | 4121 | GERANIC ACID |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | H2O: insolubleH2O: insolublealcohol: soluble |
| pKa (Säurekonstante) | 5.17±0.33(Predicted) |
| Aggregatzustand | liquid |
| Farbe | Colorless liquid, slightly viscous, and increasing in viscosity with age or exposure to air and daylight. |
| Geruch | at 10.00 % in propylene glycol. dry weedy acidic green moldy feet woody |
| Geruchsart | green |
| Biologische Quelle | synthetic |
| JECFA Number | 1825 |
| BRN | 1763804 |
| Kosmetik-Inhaltsstoffe Funktionen | pH ADJUSTERSFRAGRANCEPERFUMINGDEODORANTFLAVOURING |
| InChI | 1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+ |
| InChIKey | ZHYZQXUYZJNEHD-VQHVLOKHSA-N |
| SMILES | C\C(C)=C\CC\C(C)=C\C(O)=O |
| LogP (Verteilungskoeffizient) | 3.46 |
| CAS Datenbank | 459-80-3(CAS DataBase Reference) |
| EPA chemische Informationen | 2,6-Octadienoic acid, 3,7-dimethyl- (459-80-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]P264, P280, P302+P352, P317, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 311 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2916199590 |
| RTECS-Nr. | RG5380000 |
| R-Sätze (R) | 21-38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 DermalSkin Irrit. 2 |
Anwendungen & Verwendung
Occurrence
Reported found in tea, tomato and wine
Verwenden
Possible uses: orange, tea, mint, ripe fruit and melon notes.