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Heptyl Formate
Heptanol, formate · FEMA 2552 · Heptylformiat · HEPTYL FORMATE · n-Heptyl formate · heptanol,formate · heptyl methanoate · n-heptylmethanoate
Identifikatoren & physikalische Daten
| CAS No. | 112-23-2 |
|---|---|
| Summenformel | C8H16O2 |
| Durchschnittliche Molmasse | 144,21 g/mol |
| Monoisotopische Masse | 144,11502975 g/mol |
| SMILES | CCCCCCCOC=O |
| InChIKey | XEAMDSXSXYAICO-UHFFFAOYSA-N |
| PubChem CID | 8169 |
| ChEMBL | CHEMBL2270392 |
| ChEBI | CHEBI:179932 |
| EC No. | 203-949-0 |
| DTXSID | DTXSID9059416 |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 71,7 |
| SpringerMaterials Properties | Density |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.88277 (15 °C)0.882 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | soluble in ether, most organic solventsinsoluble in water1 ml in 5 ml 70% alcohol (in ethanol) |
| Siedepunkt | 177.00 to 178.00 °C. @ 760.00 mm Hg176.7-178 °C178 °C(lit.) |
| Brechungsindex | 1.414n20/D 1.413(lit.) |
| Physical Description | colourless liquid with a fruity, floral, orris-rose odour |
| Schmelzpunkt | -46.4°C |
| FEMA | 2552 | HEPTYL FORMATE |
| Flammpunkt | 140 °F |
| Geruch | at 100.00 %. green waxy floral herbal plum apple cucumber |
| Geruchsart | green |
| JECFA Number | 121 |
| Henry-Konstante | 6.7×10-3 mol/(m3Pa) at 25℃, Yaws (2003) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 2.96 |
| EPA chemische Informationen | Formic acid, heptyl ester (112-23-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 153 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Formic acid, heptyl esterFormic acid, heptyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Formic acid, heptyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3272 3/PG 3 |
| RTECS-Nr. | LQ8582000 |
| R-Sätze (R) | 36/38-41 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39 |
Anwendungen & Verwendung
Beschreibung
Heptyl formate has a fruity-floral odor with an orris-rose undertone and a sweet taste reminiscent of plum. May be synthesized from n-heptyl bromide and formamide at the boil.
Occurrence
Reported found in kumquat peel oil and beer
Verwenden
Heptyl Formate is a synthetic flavoring agent that is a moderately stable, colorless to light yellow liquid of fruity odor. it should be stored in glass or tin containers. it is used in fruit flavors such as apricot, pear, and plum with applications in beverages, ice cream, candy, and baked goods at 1–4 ppm.
Herstellung & Synthese
synthetische
From n-heptyl bromide and formamide at the boil.