2-Methylglutaric Acid

HCID 12046CAS 18069-17-5

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Grundinformationen

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
ChEMBL: CHEMBL1971317
ChEBI: CHEBI:68567
UNII: U6769P7A6Y
EC Number: 210-521-7、620-991-9
Nikkaji: J22.514B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 74,6 Å²
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 · 3 Einträge

123.84 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

137.4 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

137.2 Å² [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
BRN: 1723219 · 1723219
InChI: 1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(O)=O)C(O)=O
CAS Datenbank: 18069 · 18069-17-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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]