Grundinformationen
- Standard-SMILES
O=C(O)C=C(CC(=O)O)C(=O)O- InChIKey
GTZCVFVGUGFEME-UHFFFAOYSA-N- Summenformel
- C6H6O6
- Durchschnittliche Molmasse
- 174,11 g/mol
- Monoisotopische Masse
- 174,01643791
Namen und Bezeichner
- Bevorzugter Name
- Aconitic Acid
- IUPAC
- prop-1-ene-1,2,3-tricarboxylic acid
- Lokaler Name
- Propen-1,2,3-tricarbonsure
- Englischer Name
- Aconitic Acid
- Summenformel
- C6H6O6
- Molmasse
- 174.11
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
499-12-7- PubChem CID
- 309
- DTXSID
DTXSID9060102- ChEMBL
CHEMBL153658- ChEBI
CHEBI:22211- EC Number
- 207-877-0
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1
- Polarare Oberfläche (TPSA)
- 112 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 251
Physikochemische Eigenschaften
- Schmelzpunkt
- 192 °C · 192°C (rough estimate)
- Siedepunkt
- 225.05 °C · 225.05°C (rough estimate)
- Dichte
- 1.4285 · 1.4285 (rough estimate)
- Brechungsindex
- 1.586 · 1.5860 (estimate)
- FEMA
- 2010 · 2010 | ACONITIC ACID
- Löslichkeit
- 16 % · Soluble 16 % in water at 13 ℃, 33% in water at 25 ℃. Decomposes when heated to 200° C. Soluble in alcohol and most perfume and flavor materials, poorly soluble in hydrocarbons (Terpenes, etc.).
- Aggregatzustand
- Solid
- pka
- 2.39 · 2.39±0.36(Predicted)
- Farbe
- Colorless (white) crystal leaves or plates
- Geruch (Odor)
- Vegetative, musty and nutty with a dry, toasted nuance
- JECFA Number
- 627 · 627
- LogP
- 0.63 · 0.63
- EPA chemische Informationen
- 1 · 1-Propene-1,2,3-tricarboxylic acid (499-12-7)
Sicherheit und Regulatorisches
Sicherheitsdaten
- tsca
- TSCA listed
- Toxizität
- LD50 intravenous in mouse: 180mg/kg
- Giftige Stoffe Daten
- 499-12-7(Hazardous Substances Data)
Chemie und Industrie
Anwendungen
OccurrenceReported found in beet root, sugarcane, the leaves and tubers of Aconitum napellus, and other natural products (Pelargonium species).
VerwendenAconitic Acid is a flavoring substance which occurs in the leaves and tubers of aconitum napellus l. And other ranunculaceae. Transaconitic acid can be isolated during sugar cane processing, by precipitation as the calcium salt from cane sugar or molasses. It may be synthesized by sulfuric acid dehydration of citric acid but not by the methanesulfonic acid method. It is used in a maximum level, as served, of 0.003% for baked goods, 0.002% for alcoholic beverages, 0.0015% for frozen dairy products, 0.0035% for soft candy, and 0.0005% or less for all other food categories.
Darstellung
synthetischeBy dehydration of citric acid with concentrated H2SO4: Aconitic acid prepared by this or other methods has the transconfiguration; the cis-isomer is little known. Trans-aconitic acid can be isolated during sugarcane processing by precipitation as the calcium salt from cane sugar or molasses.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Anbieter13 Anbieter
Ergänzende Hinweise
DefinitionChEBI: A tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3.
Zugehörige Reaktionen
Verknüpfte Notizen
Wird geladen…