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2-Methylvaleraldehyd
2-METHYLPENTANAL · FEMA 3413 · 2-METHYLVALERALDEHYDE · 2-METHYLPENTALDEHYDE · alpha-methylvaleraldehyde · 2-Methylpental · femanumber3413 · 2-Formylpentane
Identifikatoren & physikalische Daten
| CAS No. | 123-15-9 |
|---|---|
| Summenformel | C6H12O |
| Durchschnittliche Molmasse | 100,16 g/mol |
| Monoisotopische Masse | 100,088815 g/mol |
| SMILES | CCCC(C)C=O |
| InChIKey | FTZILAQGHINQQR-UHFFFAOYSA-N |
| PubChem CID | 31245 |
| ChEMBL | CHEMBL2270061 |
| ChEBI | CHEBI:89986 |
| EC No. | 204-605-2 |
| DTXSID | DTXSID9021978 |
| Lokaler Name | 2-Methylvaleraldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 50,1 |
| Stoffklassen | Other Classes -> AldehydesFlammable agents - 3rd degree |
| Duftstoffe | Fragrance Ingredient (2-Methylpentanal) -> IFRA transparency List |
| Geruch | REMINISCENT OF HAM & CHEESE |
| Geschmack | WOODY, OILY HAM TASTE |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.80920.805-0.8110.808 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Viscosity | 0.56 mPa.s @ 20 °C |
| Color/Form | COLORLESS LIQUID |
| Löslichkeit | Sol in water, ether, acetone, slightly sol in carbon tetrachloride.Water solubility = 0.42% wt at 25 °C4.2 mg/mL at 25 °C(in ethanol)Chloroform, Methanol (Slightly)Soluble in water (4.2g/L at 25°C). |
| Flammpunkt | 68 °F (NFPA, 2010)20 °C68 °F (20 °C) (OPEN CUP)62 °F |
| Siedepunkt | 117 °C116 °C119-120 °C(lit.) |
| Schmelzpunkt | -100℃ |
| Dampfdichte | 3.45 (vs air) |
| Brechungsindex | n20/D 1.401(lit.) |
| FEMA | 3413 | 2-METHYLPENTANAL |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 10.00 % in dipropylene glycol. ethereal fruity green |
| Geruchsart | ethereal |
| JECFA Number | 260 |
| BRN | 1739423 |
| Henry-Konstante | 5.3×10-2 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | 1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3 |
| InChIKey | FTZILAQGHINQQR-UHFFFAOYSA-N |
| SMILES | CCCC(C)C=O |
| LogP (Verteilungskoeffizient) | 1.79 |
| CAS Datenbank | 123-15-9(CAS DataBase Reference) |
| NIST chemische Informationen | Pentanal, 2-methyl-(123-15-9) |
| EPA chemische Informationen | Pentanal, 2-methyl- (123-15-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (16.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P264+P265, P273, P280, P302+P352, P303+P361+P353, P305+P351+P338, 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 1548 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H225: Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: Pentanal, 2-methyl-Status: Active Update: 26-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/12255Pentanal, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. |
| Brandpotenzial | FLAMMABLEDANGEROUS FIRE RISK. |
| Gesundheitsgefahren | Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:· May cause toxic effects if inhaled or absorbed through skin. |
| Gefahrenübersicht | A skin, eye, and mucous membrane irritant[HSDB] Safe when used as a flavoring agent in food[JECFA] An irritant[MSDSonline] |
| DOT-Nummer und Handbuch | 2367 130 |
| Reaktive Gruppe | Aldehydes |
| Reactivity Alerts | Highly Flammable |
Anwendungen & Verwendung
Beschreibung
2-Methylpentanal has an ethereal, fruity odor. This may be prepared from 2-methylpentanol by catalytic oxidation.
Occurrence
Reported found in onion, leek, garlic, milk, roasted peanuts, wheat bread, cooked beef, cured pork, coffee, beer, tea, trassi, rice and mango.
Verwenden
Intermediates for dyes, resins, pharmaceuticals.
Herstellung & Synthese
synthetische
From 2-methylpentanol by catalytic oxidation.