(+-)-Citramalic acid

HCID 1081CAS 2306-22-1

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Grundinformationen

Standard-SMILES: CC(O)(CC(=O)O)C(=O)O
InChIKey: XFTRTWQBIOMVPK-UHFFFAOYSA-N
Summenformel: C5H8O5
Durchschnittliche Molmasse: 148,11 g/mol
Monoisotopische Masse: 148,03717336

Überblick

Citramalic acid is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a dicarboxylic fatty acid, a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a citramalate(2-).

Namen und Bezeichner

Bevorzugter Name: (+-)-Citramalic acid
IUPAC: 2-hydroxy-2-methylbutanedioic acid
Englischer Name: (+/-)-Citramalic acid dipotassium salt
Summenformel: C5H6K2O5
Molmasse: 242.31

Namen und Synonyme

(+-)-Citramalic acidRefChem:390712Citramalic acid597-44-42-hydroxy-2-methylbutanedioic acidcitramalate2-Methylmalic acid2-Hydroxy-2-methylsuccinic acidDL-Citramalic acid2-Hydroxy-2-methyl-butanedioic acid2306-22-12-Hydroxy-2-methylbutane-1,4-dioic acid

Weitere Namen anzeigen

(?-Potassium citramalate(±)-2-Hydroxy-2-methylsuccinic acid dipotassium salt, (±)-2-Methylmalic acid dipotassium salt, (±)-Citramalic acid dipotassium salt

alpha-Hydroxypyrotartaric acid2-Deoxy-3-C-methyltetraric acid(+/-)-Citramalic acid sodium saltbutanedioic acid, 2-hydroxy-2-methyl-(+/-)-Citramalic acid dipotassium saltFGC721P65HNSC-80648Malic acid, 2-methyl-

Datenbank-Bezeichner

CAS: 2306-22-1、597-44-4
PubChem CID: 1081
DTXSID: DTXSID40862265
ChEBI: CHEBI:15584
UNII: FGC721P65H
EC Number: 209-901-5、625-268-1
Nikkaji: J7.390C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,9
Polarare Oberfläche (TPSA): 94,8 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 10
Formalladung: 0
Komplexität: 163

Experimentelle und physikochemische Eigenschaften

Melting Point107 - 111 °C

Physical DescriptionSolid

Collision Cross Section · 3 Einträge

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

124.87 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

133.2 Å² [M+Na]+

Physikochemische Eigenschaften

Löslichkeit: Acetone (Slightly), Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: Off-White to Pale Beige
Merck: 13 · 13,2347

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]