Methylvalerat
C5 · METHYL PENTANOATE · FEMA 2752 · Methyl E · Methylvalerat · Valeric acid M · CH3(CH2)3COOCH3 · Methyl valerate
Identifikatoren & physikalische Daten
| CAS No. | 624-24-8 |
|---|---|
| Summenformel | C6H12O2 |
| Durchschnittliche Molmasse | 116,16 g/mol |
| Monoisotopische Masse | 116,08372962 g/mol |
| SMILES | CCCCC(=O)OC |
| InChIKey | HNBDRPTVWVGKBR-UHFFFAOYSA-N |
| PubChem CID | 12206 |
| EC No. | 210-838-0 |
| DTXSID | DTXSID9060784 |
| Lokaler Name | Methylvalerat |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 68,9 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Methyl valerate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 1.96 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.8947 at 68 °F (NTP, 1992) - Less dense than waterwill float0.883-0.8950.875 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | less than 1 mg/mL at 72 °F (NTP, 1992)5.06 mg/mL at 25 °Csoluble in propylene glycol, alcohol, most fixed oilsvery slightly soluble in water(in ethanol)5g/l3.5g/L at 20℃ |
| Flammpunkt | 72 °F (NTP, 1992) |
| Siedepunkt | 259.7 °F at 760 mmHg (NTP, 1992)118.00 to 119.00 °C. @ 760.00 mm Hg126-127 °C128 °C (lit.) |
| Dampfdruck | 63 mmHg at 124 °F262 mmHg at 167 °F320 mmHg at 199 °F (NTP, 1992)19.33hPa at 20℃ |
| Brechungsindex | 1.393-1.399n20/D 1.397(lit.) |
| Schmelzpunkt | -91°C |
| FEMA | 2752 | METHYL VALERATE |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Wichte | 0.892 (20/4℃) |
| Farbe | Clear colorless |
| Geruch | at 1.00 % in dipropylene glycol. sweet green fruity apple pineapple nutty |
| Geruchsart | fruity |
| Geruchsschwelle | 0.0022ppm |
| Biologische Quelle | synthetic |
| Spezifische Wärmekapazität | Cp(liquid): 1.97 J/(g·K), at 25℃ |
| JECFA Number | 159 |
| BRN | 1741905 |
| Henry-Konstante | 3.0×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004) |
| Dielektrizitätskonstante | 4.3(19℃) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 |
| InChIKey | HNBDRPTVWVGKBR-UHFFFAOYSA-N |
| SMILES | CCCCC(=O)OC |
| LogP (Verteilungskoeffizient) | 2.25 at 25℃ |
| CAS Datenbank | 624-24-8(CAS DataBase Reference) |
| EPA chemische Informationen | Methyl valerate (624-24-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1701) of reports.DangerH225 (92.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1701 reports by companies from 10 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Pentanoic acid, methyl esterStatus: Active Update: 22-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23908Methyl pentanoate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Pentanoic acid, methyl ester: Human health tier I assessment |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | This chemical is flammable. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound include skin irritation, conjunctivitis, nausea, vomiting, headache, dizziness, cyanosis, dermatitis, collapse, respiratory distress, convulsions, blistering and ulceration of the skingangrene, erythema, vertigo, kidney and liver damagecoma and lowered body temperature. |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Alerts | Highly Flammable |
| Reactivity Profile | METHYL VALERATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. This compound reacts with oxidizing agents, bases and acids. (NTP, 1992) |
| Air and Water Reactions |
Anwendungen & Verwendung
Beschreibung
Methyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor. Methyl pentanoate is commonly used in fragrances, beauty care, soap, laundry detergents at levels of 0.1 – 1 % . In a very pure form ( greater than 99.5 % ) it is used as a plasticizer in the manufacture of plastics. It is also used as an insecticide.
Occurrence
Reported found in small amounts in the essential oil from the fruits of Ananas sativus Schult. Also reported present in apple, coffee, honey, kiwi, melon, papaya, pineapple, strawberry, tea, wine, blackberry, baked potato, olive, starfruit, passion fruit, soursop, Bourbon vanilla, mountain papaya and naranjilla fruit.
Verwenden
Methyl valerate can be used:In the preparation of lankacidin C 8-valerate.As a reactant to synthesize bis(2,2,2-trifluoroethyl) 2-oxoalkylphosphonates.As a substrate in the fluorination reactions of unactivated C(sp3)H bonds using decatungstate photocatalyst and N-fluorobenzenesulfonimide.
Herstellung & Synthese
synthetische
By direct esterification of valeric acid with methanol in the presence of concentrated H2SO4. Note: This ester hydrolyzes readily