(+-)-Citramalic acid
Grundinformationen
- CAS
2306-22-1- Standard-SMILES
CC(O)(CC(=O)O)C(=O)O- InChIKey
XFTRTWQBIOMVPK-UHFFFAOYSA-N- Summenformel
- C5H8O5
- Durchschnittliche Molmasse
- 148,11 g/mol
- Monoisotopische Masse
- 148,03717335
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 acid2306-22-12-Hydroxy-2-methyl-butanedioic acid2-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 acid(+/-)-Citramalic acid dipotassium salt2-Deoxy-3-C-methyltetraric acid(+/-)-Citramalic acid sodium saltbutanedioic acid, 2-hydroxy-2-methyl-FGC721P65H102601-31-0NSC-80648
Datenbank-Bezeichner
- CAS
2306-22-1、597-44-4- PubChem CID
- 1081
- DTXSID
DTXSID40862265
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,9
- Polarare Oberfläche (TPSA)
- 94,8 Ų
- 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
122 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
124.87 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
133.2 Ų [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
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 (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]
Gefahrenhinweise
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (66.7%)
Sicherheitsdaten
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Zugehörige Reaktionen
4
Notizen zur Verbindung
Wird geladen…