trans-Aconitic acid (HCID 444212)

Namen und Bezeichner

Bevorzugter Name: trans-Aconitic acid
IUPAC: (E)-prop-1-ene-1,2,3-tricarboxylic acid
Lokaler Name: (E)-1-Propen-1,2,3-tricarboxylsure
Englischer Name: TRANS-ACONITIC ACID
Summenformel: C6H6O6
Molmasse: 174.11

Namen und Synonyme

trans-Aconitic acid4023-65-8(E)-prop-1-ene-1,2,3-tricarboxylic acidtrans-Aconitate(1E)-prop-1-ene-1,2,3-tricarboxylic acidAconitic acid, (E)-DTXSID10487061-Propene-1,2,3-tricarboxylic acid, (1E)-7DB37960CWNSC-43980DTXCID8028632CHEBI:32806

Weitere Namen anzeigen

citridic acidACHILLEIC ACIDTRANS-4-METHYLCYCLOHEXYLAMINEAKOS NCG1-0088equisetic acid

FEMA NO. 2010, E-RefChem:1100251223-688-6(E)-1-Propene-1,2,3-tricarboxylic acid(E)-Aconitic acidtrans Aconitic acidtransaconitic acidaconitate

Datenbank-Bezeichner

CAS: 4023-65-8、499-12-7
PubChem CID: 444212
DTXSID: DTXSID1048706
ChEBI: CHEBI:32806
UNII: 7DB37960CW
EC Number: 223-688-6
Nikkaji: J79.903C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1
Polarare Oberfläche (TPSA): 112 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 251

Experimentelle und physikochemische Eigenschaften

LogP-0.140

Solubility472.5 mg/mL

Melting Point187 - 191 °C

Physical DescriptionSolid

Collision Cross Section · 2 Einträge

149.13 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]；153.02 Å² [M+H]+ [CCS Type: DT; Method: stepped-field]；131.88 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

148.2 Å² [M+Na]+；152 Å² [M+H]+；131.4 Å² [M-H]-

Physikochemische Eigenschaften

Schmelzpunkt: 190 °C · 190 °C (dec.)(lit.)
Siedepunkt: 225.05 °C · 225.05°C (rough estimate)
Dichte: 0.56 g/cm3 · 0.56 g/cm3 (20℃)
Brechungsindex: 1.586 · 1.5860 (estimate)
FEMA: 2010 · 2010 | ACONITIC ACID
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 400 g/l · 400g/l
pka: 2.8 · 2.8(at 25℃)
Aggregatzustand: Solid
Farbe: White to Off-White
PH: 3.14 · 3.14(1 mM solution);2.48(10 mM solution);1.92(100 mM solution)
Geruch (Odor): 100 % · at 100.00 %. vegetable musty nut dry toasted
Geruchsart: vegetable
Wasserlöslichkeit: 20 °C · Soluble in water at 20°C 400g/L. Slightly soluble in ether.
BRN: 1725830 · 1725830
InChI: 1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
InChIKey: GTZCVFVGUGFEME-HNQUOIGGSA-N
SMILES: OC(=O)C\C(=C/C(O)=O)C(O)=O
LogP: -0.14 · -0.14
CAS Datenbank: 4023 · 4023-65-8(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1-Propene-1,2,3-tricarboxylic acid, (1E)- (4023-65-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 50% (7 of 14) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (42.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 14 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 7 of 14 reports by companies.；There are 3 notifications provided by 7 of 14 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1-Propene-1,2,3-tricarboxylic acid, (E)-

Status: Active Update: 12-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31773

1-Propene-1,2,3-tricarboxylic acid, (1E)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (42.9%)

Regulatorische Informationen

Regulatory Information · 3 Einträge

Chemical: 1-Propene-1,2,3-tricarboxylic acid, (E)-

Status: Active Update: 12-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31773

1-Propene-1,2,3-tricarboxylic acid, (1E)-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 2917.19.7050
RTECS-Nr.: UD2380000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-37/39-36-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

General Manufacturing Information1-Propene-1,2,3-tricarboxylic acid, (1E)-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenIt plays an important role as an antimicrobial agent that blocks the transformation of Leishmania donovani amastigotes to prostigotes. trans-Aconitic acid is also used in synthesis of aconitate esters. It may be used for cross-linking polyvinyl alcohol film for preparing composite nanofiltration membranes.