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HCID 47Erstellt: 27. Oktober 2026
3-Methyl-2-oxovaleriansure
3-METHYL-2-OXOPENTANOIC ACID · α-Keto-β-methylvaleric acid · 2-KETO-3-METHYLVALERIC ACID · Pentanoic acid, 3-methyl-2-oxo- · 3-METHYL-2-OXOVALERIC · METHYLETHYLPYRUVIC ACID · 3-methyl-2-oxovalericaci · 3-METHYL-2-OXOVALERIC ACID
https://huagongshe.com/de/chemical/47
Identifikatoren & physikalische Daten
| CAS No. | 1460-34-0 |
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| Summenformel | C6H10O3 |
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| Durchschnittliche Molmasse | 130,14 g/mol |
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| Monoisotopische Masse | 130,06299418 g/mol |
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| SMILES | CCC(C)C(=O)C(=O)O |
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| InChIKey | JVQYSWDUAOAHFM-UHFFFAOYSA-N |
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| PubChem CID | 47 |
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| ChEBI | CHEBI:35932 |
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| EC No. | 215-955-0 |
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| DTXSID | DTXSID50862670 |
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| Lokaler Name | 3-Methyl-2-oxovaleriansure |
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Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
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| Polarare Oberfläche (TPSA) | 54,4 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 3 |
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| Schwere Atome | 9 |
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| Formalladung | 0 |
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| Komplexität | 128 |
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| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
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| Aromastoffe | EU Flavoring substances |
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| Löslichkeit | Soluble in waterSoluble (in ethanol)DMSO : 130 mg/mL (998.92 mM) |
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| Siedepunkt | 233 °C84 °C / 18mmHg |
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| Physical Description | White crystalline powderslight fruity aroma |
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| Collision Cross Section | 127.1 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]127.3 Ų [M-H]- |
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| Schmelzpunkt | 42°C |
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| Dichte | 1.087±0.06 g/cm3(Predicted) |
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| FEMA | 3870 | 3-METHYL-2-OXOPENTANOIC ACID |
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| Lagerbedingungen | Refrigerator |
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| pKa (Säurekonstante) | 2.65±0.54(Predicted) |
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| Aggregatzustand | powder to crystal |
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| Farbe | White to Light yellow |
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| JECFA Number | 632 |
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| InChI | 1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) |
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| InChIKey | JVQYSWDUAOAHFM-UHFFFAOYSA-N |
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| SMILES | CC(C(C(O)=O)=O)CC |
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| LogP (Verteilungskoeffizient) | 0.17 |
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| CAS Datenbank | 1460-34-0(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. |
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| Regulatorische Informationen | alpha-Keto-beta-methylvaleric acid: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazard Classes and Categories | Eye Irrit. 2A (100%) |
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| Gesundheitliche Auswirkungen | Chronically high levels of 3-methyl-2-oxovaleric acid are associated with Maple Syrup Urine Disease. |
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| Toxizitätsübersicht | 3-Methyl-2-oxovaleric acid is produced from isoleucine by cytosolic branched chain aminotransferase 1, whereupon it is further degraded by branched chain keto acid dehydrogenase E1 to 2-methyl-1-hydroxybutyl-ThPP. It is used as a clinical marker for maple syrup urine disease (MSUD). MSUD is caused by a deficiency of the branched-chain -keto acid dehydrogenase complex resulting in an accumulation of branched-chain amino acids and the corresponding -keto-and -hydroxy acids in blood, urine and cerebrospinal fluid causing neurological damage and mental retardation. |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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| Wassergefährdungsklasse (WGK) | WGK 3 |
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| Zollcode | 2918300090 |
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| R-Sätze (R) | 36/37/38-36 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36/37/39-36 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Eye Irrit. 2 |
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