Propen-1,2,3-tricarbonsure
Aconitic Acid
Grundinformationen
- CAS
499-12-7- 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
Überblick
Aconitic acid is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-).
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
ACONITIC ACID499-12-71-Propene-1,2,3-tricarboxylic acidAchilleic acidCitridic acid3-Carboxy-2-pentenedioic acidDTXSID9060102Propene-1,2,3-tricarboxylic acidCHEBI:22211FEMA No. 201093371T1BXPNSC-7616
Weitere Namen anzeigen
aconiticaci3-carboxyglutaconic acidAconitic Acid, 10 mM in DMSOTRAN-1,2,3-PROPENE TRICARBOXYLIC ACIDAconic acid(1,2,3-Propenetricarboxylic acid)
RefChem:388769DTXCID5040756207-877-02-Pentenedioic acid, 3-carboxy-Achilleaic acidCitridinic AcidEquisetic AcidGlutaconic acid, 3-carboxy-
Datenbank-Bezeichner
- CAS
499-12-7- PubChem CID
- 309
- DTXSID
DTXSID9060102- ChEMBL
CHEMBL153658- ChEBI
CHEBI:22211
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
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Organic Acids
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Color/Form
LEAFLETS & PLATES FROM WATER
WHITE CRYSTALLINE POWDER
WHITE OR YELLOWISH CRYSTALLINE SOLID
Solubility
1 G DISSOLVES IN 5.5 ML WATER @ 13 °C, 2 ML @ 25 °C; SOL IN 2 PARTS 88% ALCOHOL @ 12 °C; SLIGHTLY SOL IN ETHER
soluble in water and alcohol
(in ethanol)
DecompositionWhen heated to decomp ... emits acrid smoke.
Melting Point194-195 °C (WITH DECOMP)
Physical Description
White to yellowish solid; [Hawley]
colourless or yellow crystals, leaves, or plates; pleasant winey acid taste; almost odourless
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
This chemical does not meet GHS hazard criteria for 97.8% (89 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 1-Propene-1,2,3-tricarboxylic acid
1-Propene-1,2,3-tricarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryEmergency treatment: non-toxic ingestion; Generally regarded as safe (GRAS) in food; [HSDB] Safe when used as a flavoring agent in food; [JECFA]
FDA RequirementsFDA GRAS
Hazard Classes and CategoriesNot Classified
Toxikologische Informationen
Natural Pollution Sources
...IN LEAVES & TUBERS OF ACONITUM NAPELLUS L, RANUNCULACEAE, IN VARIOUS SPECIES OF ACHILLEA (COMPOSITAE) & EQUISETUM (EQUISETACEAE), IN BEET ROOT & IN SUGAR CANE.
...ISOLATED FROM EQUISETUM PALUSTRE (MARSH HORSETAIL)...
Regulatorische Informationen
Chemie und Industrie
Verwendung und Herstellung
Uses
Naturally present in the leaves and tubers of beet root, sugar cane, and other plants; Used as a plasticizer for buna rubber and plastics and to make itaconic acid;; [Merck Index] Used as a flavor, antioxidant, and in the preparation of plasticizers and wetting agents; [HSDB]
MFR ITACONIC ACID; AS PLASTICIZER FOR BUNA RUBBER & PLASTICS; USED AS TRIETHYL OR TRIBUTYL ESTER
SYNTHETIC FLAVORING SUBSTANCE & ADJUVANT
PREPN OF PLASTICIZERS & WETTING AGENTS; ANTIOXIDANT; ORG SYNTHESES
U.S. Exports(1986) No Data
U.S. Imports(1986) No Data
U.S. Production(1986) No Data
Methods of Manufacturing
...COMMERCIALLY FROM CALCIUM MAGNESIUM ACONITATE RECOVERED FROM SUGAR CANE JUICE: MCCALIP, SEIBERT, IND ENG CHEM 33, 637 (1941); FROM MOLASSES: REGNA, BRUINS, IND ENG CHEM 48, 1268 (1956). MOST OF COMMERCIAL ACONITIC ACID IS, HOWEVER, MANUFACTURED BY SULFURIC ACID DEHYDRATION OF CITRIC ACID: BRUCE, ORG SYN COLL VOL II, P 12 (1943); BY USING METHANESULFONIC ACID INSTEAD OF SULFURIC: CRANSTON, US PATENT 2,727,066 (1955 TO DANIEL F KELLY). ...PREPD BY ANY OF ABOVE METHODS HAS THE TRANS-CONFIGURATION...
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
1-Propene-1,2,3-tricarboxylic acid: INACTIVE
REPORTED USES: NON-ALCOHOLIC BEVERAGES 0.20-2.0 PPM; ALCOHOLIC BEVERAGES 20 PPM; ICE CREAM, ICES, ETC 0.60 PPM; CANDY 0.60-3O PPM; BAKED GOODS 0.60-15 PPM; CHEWING GUM 28 PPM
FEMA NUMBER 2010
Zugehörige Reaktionen
1
Notizen zur Verbindung
Wird geladen…