(±)-2-Methylbuttersure
2-Methylbutanoic Acid
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Grundinformationen
- CAS
116-53-0- Standard-SMILES
CCC(C)C(=O)O- InChIKey
WLAMNBDJUVNPJU-UHFFFAOYSA-N- Summenformel
- C5H10O2
- Durchschnittliche Molmasse
- 102,13 g/mol
- Monoisotopische Masse
- 102,06807956
Überblick
2-methylbutyric acid is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.
Namen und Bezeichner
- Bevorzugter Name
- 2-Methylbutanoic Acid
- IUPAC
- 2-methylbutanoic acid
- Lokaler Name
- (±)-2-Methylbuttersure
- Englischer Name
- Methylbutyric acid
- Summenformel
- C5H10O2
- Molmasse
- 102.13
Namen und Synonyme
2-Methylbutanoic acid116-53-02-METHYLBUTYRIC ACIDDL-2-Methylbutyric acidButanoic acid, 2-methyl-Ethylmethylacetic acidMethylethylacetic acid2-Methybutyric acidalpha-Methylbutyric acidFEMA No. 2695DTXSID5021621PX7ZNN5GXK
Weitere Namen anzeigen
FEMA 2695MethylbutyricAciCARBOXYLIC ACID C5RARECHEM AL BO 0094DL-2-METHYBUTYRICACIDMETHYLETHYL ACETIC ACIDEthylmethyl-laceticacid
NSC-7304DTXCID301621CHEBI:37070RefChem:910087204-145-2209-982-7Methylbutyric acid2-Methyl butyric acid
Datenbank-Bezeichner
- CAS
116-53-0、600-07-7、9007-16-3- PubChem CID
- 8314
- DTXSID
DTXSID5021621
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 68,5
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
FragrancesFragrance Ingredient (2-Methylbutyric acid) -> IFRA transparency List
LogP
1.18
1.18
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.932-0.936
Flavoring AgentsEU Flavoring substances
Solubility
45 mg/mL at 20 °C
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point
176.00 to 177.00 °C. @ 760.00 mm Hg
176 °C
Refractive Index
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1864) of reports.
Danger
H302 (99.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1864 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 2-methyl-
Regulation (EC) No 1831/2003 (amended)
Butanoic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 2-methylbutyric acid (EC: 204-145-2)
2-Methylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Met. Corr. 1 (100%)
Acute Tox. 4 (99.8%)
Sicherheitsdaten
- F
- 13
- wgk
- 1
- ridadr
- UN 3265 8/PG 3
- RTECS-Nr.
- EK7897000
- risk_code
- 21/22-34
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
U.S. Production2023: 1,000,000 - <8,500,000 lb
Industry UsesSolvent
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Agriculture, Forestry, Fishing and Hunting
Butanoic acid, 2-methyl-: ACTIVE
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Zugehörige Reaktionen
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Notizen zur Verbindung
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