2-Methylglutaric Acid
Grundinformationen
- CAS
18069-17-5- Standard-SMILES
CC(CCC(=O)O)C(=O)O- InChIKey
AQYCMVICBNBXNA-UHFFFAOYSA-N- Summenformel
- C6H10O4
- Durchschnittliche Molmasse
- 146,14 g/mol
- Monoisotopische Masse
- 146,0579088
Überblick
2-methylglutaric acid is an alpha,-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is functionally related to a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-).
Namen und Bezeichner
- Bevorzugter Name
- 2-Methylglutaric Acid
- IUPAC
- 2-methylpentanedioic acid
- Englischer Name
- 2-Methylglutaric acid
- Summenformel
- C6H10O4
- Molmasse
- 146.14
Namen und Synonyme
2-METHYLGLUTARIC ACID18069-17-5CHEBI:68567RefChem:476053620-991-92-Methylpentanedioic acid617-62-9alpha-Methylglutaric acidPentanedioic acid, 2-methyl-Glutaric acid, 2-methyl-2-METHYLGLUTARICACID2-Methylglutarate
Weitere Namen anzeigen
AKOS 237-134RARECHEM AL BO 0092A-METHYLGLUTARIC ACID2-MethylglutaricAcid98%2-Methylglutaric acid 98%2-Methylglutaric acid,99%2-Methylglutaric Acid (Solution)Pentanedioic acid, 2-methyl-, (.+/-.)-
.alpha.-Methylglutaric acid2-methyl-glutaric acidNSC408456Pentanedioic acid,2-methyl-DTXSID4021632MFCD000026612-methyl-pentanedioic acid2-Methylglutaric acid, 98%
Datenbank-Bezeichner
- CAS
18069-17-5、617-62-9- PubChem CID
- 12046
- DTXSID
DTXSID4021632
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,1
- Polarare Oberfläche (TPSA)
- 74,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 141
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Solubility908 mg/mL
Physical DescriptionSolid
Collision Cross Section
123.84 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
137.4 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
137.2 Ų [M+Na]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 80 · 80-82 °C(lit.)
- Siedepunkt
- 214 · 214-215 °C22 mm Hg(lit.)
- Dichte
- 1.4528 · 1.4528 (rough estimate)
- Brechungsindex
- 1.4336 · 1.4336 (estimate)
- Flammpunkt
- 214 · 214-215°C/22mm
- Aggregatzustand
- powder
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
Warning
H315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]
Gefahrenhinweise
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 22-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11216
Hazard Classes and Categories
Acute Tox. 4 (85.7%)
Skin Irrit. 2 (90.9%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29171990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
General Manufacturing InformationPentanedioic acid, 2-methyl-: ACTIVE
Anwendungen
Verwenden2-Methylglutaric acid was used in the preparation of acetic acid.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
26
Notizen zur Verbindung
Wird geladen…