Propan-1,2,3-tricarbonsure

1,2,3-Propanetricarboxylic acid

HCID 14925CAS 99-14-9

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Grundinformationen

Standard-SMILES: O=C(O)CC(CC(=O)O)C(=O)O
InChIKey: KQTIIICEAUMSDG-UHFFFAOYSA-N
Summenformel: C6H8O6
Durchschnittliche Molmasse: 176,12 g/mol
Monoisotopische Masse: 176,03208798

Überblick

Tricarballylic acid is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate.

Namen und Bezeichner

Bevorzugter Name: 1,2,3-Propanetricarboxylic acid
IUPAC: propane-1,2,3-tricarboxylic acid
Lokaler Name: Propan-1,2,3-tricarbonsure
Englischer Name: Tricarballylic acid
Summenformel: C6H8O6
Molmasse: 176.12

Namen und Synonyme

Tricarballylic acid99-14-91,2,3-Propanetricarboxylic acidCarballylic acidbeta-Carboxyglutaric acidPropane 1,2,3-tricarboxylic acid3-carboxypentanedioic acidcarboxymethylsuccinic acidCHEBI:45969PROPANE TRICARBOXYLIC ACIDNSC-2347RA5QH2J020

Weitere Namen anzeigen

Tricarballylicacid,99%TricarbaLAKOS 223-48Tricarballylate(Hoocch2)2chcoohricarballylicacitricarallylic acid

DTXSID8059186RefChem:899162DTXCID3049095202-733-3Propane-1,2,3-tricarboxylatePropane-1,2,3-tricarboxylic acid3-carboxyglutaric acid1,2,3-Propanetricarboxylicacid

Datenbank-Bezeichner

CAS: 99-14-9
PubChem CID: 14925
DTXSID: DTXSID8059186
ChEMBL: CHEMBL1236394
ChEBI: CHEBI:45969
UNII: RA5QH2J020
EC Number: 202-733-3
Nikkaji: J4.963H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,2
Polarare Oberfläche (TPSA): 112 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 5
Schwere Atome: 12
Formalladung: 0
Komplexität: 192

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

DrugsPharmaceuticals -> Listed in ZINC15

Solubility3.32E+05 mg/L @ 18C (exp)

Melting Point166 °C

Physical Description · 2 Einträge

Solid; [Merck Index] Crystalline solid; [Alfa Aesar MSDS]

Solid

Physikochemische Eigenschaften

Schmelzpunkt: 156 · 156-161 °C(lit.)
Siedepunkt: 227.71 °C · 227.71°C (rough estimate)
Dichte: 1.3744 · 1.3744 (rough estimate)
Brechungsindex: 1.586 · 1.5860 (estimate)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 2 O: · H2O: 50 mg/mL, clear
Aggregatzustand: Fine Crystalline Powder
pka: 1 · pK1 (30°): 3.49; pK2: 4.58; pK3: 5.83
Farbe: Off-white to light brown
Wasserlöslichkeit: Soluble in water (500 mg/ml at 18°C), methanol, and ether (slightly).
Merck: 14 · 14,9622
BRN: 1783567 · 1783567
Henry's Law Constant: 1.9 · 1.9×109 mol/(m3Pa) at 25℃, Isaacman-VanWertz et al. (2016)
Kosmetik-Inhaltsstoffe Funktionen: CHELATINGBUFFERING
InChI: 1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey: KQTIIICEAUMSDG-UHFFFAOYSA-N
SMILES: OC(=O)CC(CC(O)=O)C(O)=O
LogP: -1.42 · -1.420 (est)
CAS Datenbank: 99 · 99-14-9(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,2,3-Propanetricarboxylic acid (99-14-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 6.4% (6 of 94) of reports.

Warning

H315 (93.6%): 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 94 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1,2,3-Propanetricarboxylic acid

Commission Regulation (EC) No 451/2000

1,2,3-Propanetricarboxylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (93.6%)