Grundinformationen
- Standard-SMILES
C/C(=C\C(=O)O)C(=O)O- InChIKey
HNEGQIOMVPPMNR-NSCUHMNNSA-N- Summenformel
- C5H6O4
- Durchschnittliche Molmasse
- 130,1 g/mol
- Monoisotopische Masse
- 130,02660867
Überblick
Mesaconic acid is a dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has a role as a plant metabolite and a human metabolite. It is a dicarboxylic fatty acid and a dicarboxylic acid. It is functionally related to a fumaric acid. It is a conjugate acid of a mesaconate(2-).
Namen und Bezeichner
- Bevorzugter Name
- Mesaconic acid
- IUPAC
- (E)-2-methylbut-2-enedioic acid
- Lokaler Name
- Mesaconitsure
- Englischer Name
- Mesaconic acid
- Summenformel
- C5H6O4
- Molmasse
- 130.1
Namen und Synonyme
mesaconic acid498-24-82-Methylfumaric acid2-Butenedioic acid, 2-methyl-, (2E)-Fumaric acid, methyl-(2E)-2-METHYLBUT-2-ENEDIOIC ACIDCitronic acid(E)-2-methylbut-2-enedioic acidtrans-2-Methyl-2-butenedioic acidtrans-1-Propene-1,2-dicarboxylic acidKyselina mesakonovaButenedioic acid, methyl-, (E)-
Weitere Namen anzeigen
Mesaconate2-methylfumarateMesaconicAcid>methyl-fumaricaciMESACONIC ACID 99%METHYLFUMARIC ACIDkyselinamesakonova
2-Butenedioic acid, 2-methyl-, (E)-Kyselina mesakonova [Czech](E)-Citraconic acid2-methyl-2E-butenedioic acidNSC 65438BRN 1722680(2E)-2-Methyl-2-butenedioic acidEINECS 207-859-2
Datenbank-Bezeichner
- CAS
498-23-7、498-24-8- PubChem CID
- 638129
- DTXSID
DTXSID10883407- ChEBI
CHEBI:16600- UNII
- 90UTM639KK
- EC Number
- 207-859-2
- Nikkaji
- J278.813F、J6.107G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,1
- Polarare Oberfläche (TPSA)
- 74,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 168
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
SpringerMaterials PropertiesCrystal structure
Solubility26.3 mg/mL at 18 °C
Melting Point200 - 202 °C
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 200 · 200-202 °C(lit.)
- Siedepunkt
- 250 ° · bp 250° (decompn)
- Dichte
- 1.466 · 1.466
- Brechungsindex
- 1.424 · 1.4240 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 3.09 · 3.09(at 25℃)
- Farbe
- White to Off-White
- PH
- 3.23 · 3.23(1 mM solution);2.61(10 mM solution);2.06(100 mM solution)
- Wasserlöslichkeit
- 26.3 g/L · 26.3g/L(18 ºC)
- Merck
- 5903 · 5903
- BRN
- 1722680 · 1722680
- InChI
- 1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
- InChIKey
- HNEGQIOMVPPMNR-NSCUHMNNSA-N
- SMILES
- C\C(=C/C(O)=O)C(O)=O
- LogP
- 0.54 · 0.540 (est)
- CAS Datenbank
- 498 · 498-24-8(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Butenedioic acid, 2-methyl-, (E)-(498-24-8)
- EPA chemische Informationen
- 2 · 2-Butenedioic acid, 2-methyl-, (2E)- (498-24-8)
Sicherheit und Regulatorisches
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- RTECS-Nr.
- OX5075000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
General Manufacturing Information2-Butenedioic acid, 2-methyl-, (2E)-: ACTIVE
Anwendungen
VerwendenMesaconic acid is used in electropolishing stainless steel and as a laminant for polyethylene.
Vor- und nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: Mesaconic acid is a dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has a role as a plant metabolite and a human metabolite. It is a dicarboxylic fatty acid and a dicarboxylic acid. It is functionally related to a fumaric acid. It is a conjugate acid of a mesaconate(2-).
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