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3-Heptanol
heptan-3-ol · FEMA 3547 · ALCOHOL C7 · 3-HEPTANOL · Heptanol-3 · 3-Heptylol · DL-3-HEPTANOL · n-Heptan-3-ol
Identifikatoren & physikalische Daten
| CAS No. | 40617-58-1 |
|---|---|
| Summenformel | C7H16O |
| Durchschnittliche Molmasse | 116,2 g/mol |
| Monoisotopische Masse | 116,12011513 g/mol |
| SMILES | CCCCC(O)CC |
| InChIKey | RZKSECIXORKHQS-UHFFFAOYSA-N |
| PubChem CID | 11520 |
| ChEMBL | CHEMBL452729 |
| ChEBI | CHEBI:179170 |
| EC No. | 209-661-1 |
| DTXSID | DTXSID50862251 |
| Lokaler Name | 3-Heptanol |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 43 |
| Dichte | 0.815-0.8210.821 g/mL at 20 °C 0.818 g/mL at 25 °C (lit.) |
| Löslichkeit | insoluble in watersoluble in alcohol(in ethanol)Chloroform, Methanol (Sparingly)3.984g/L(25 ºC) |
| Siedepunkt | 66 °C (20 mm Hg)66 °C/20 mmHg (lit.) |
| Dampfdruck | 0.74 [mmHg] |
| Brechungsindex | 1.42n20/D 1.421(lit.) |
| Physical Description | Colorless liquid[Alfa Aesar MSDS]colourless oily liquid with a powerful, herbaceous odour |
| Kovats Retention Index | 884877.9883.8882885886881883.4876892.1861909.913061280128412861312129012821292 |
| Schmelzpunkt | -70°C |
| FEMA | 3547 | 3-HEPTANOL |
| Flammpunkt | 130 °F |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 15.31±0.20(Predicted) |
| Farbe | Colorless to Almost colorless |
| Geruch | at 1.00 % in dipropylene glycol. powerful herbal |
| Geruchsart | herbal |
| Biologische Quelle | synthetic |
| JECFA Number | 286 |
| BRN | 1719067 |
| Henry-Konstante | 3.2×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Dielektrizitätskonstante | 6.8600000000000003 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 |
| InChIKey | RZKSECIXORKHQS-UHFFFAOYSA-N |
| SMILES | CCCCC(O)CC |
| LogP (Verteilungskoeffizient) | 2.29 |
| CAS Datenbank | 589-82-2(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Heptanol (589-82-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1694 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: 3-Heptanol3-Heptanol: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | Causes ataxia, irritability, and dyspnea in dermal lethal-dose studies of rabbits and oral lethal-dose studies of mice and ratsCauses other changes to organs (kidney, lungs, and liver) and optic nerve neuropathy in repeated-dose inhalation studies (species not specified)[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (> 99.9%)Acute Tox. 4 (100%) |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1987 3/PG 3 |
| Zollcode | 2905.19.9090 |
Anwendungen & Verwendung
Beschreibung
3-Heptanol has a powerful, herbaceous odor and a pungent, slightly bitter taste. May be prepared through catalytic hydrogenation of ethyl-n-butyl ketone.
Occurrence
Reported found in banana, papaya, French fried potato, peppermint oil, butter, fried or grilled beef, cognac, coffee, peated malt and rooibus tea (Aspalathius linearis)
Verwenden
3-Heptanol can be used:As a solvent to form microenvironments around single-walled carbon nanotubes.To prepare substituted pyrimidine derivatives as C1 domain-targeted isophthalate analogs to study their binding affinities towards PKCαisoform.As a building block to synthesize 4-(3-adamantan-1-yl-ureido)-butyric acid and cyclohexanecarboxylic acid derivatives as sEH inhibitors.
Herstellung & Synthese
synthetische
By catalytic hydrogenation of ethyl-n-butyl ketone.