trans,trans-Buta-1,3-dien-1,4-dicarbonsure

Muconic Acid

HCID 5356793CAS 1119-72-8
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Grundinformationen

Standard-SMILES
O=C(O)/C=C/C=C/C(=O)O
InChIKey
TXXHDPDFNKHHGW-ZPUQHVIOSA-N
Summenformel
C6H6O4
Durchschnittliche Molmasse
142,11 g/mol
Monoisotopische Masse
142,02660867

Überblick

Muconic acid is a hexadienedioic acid with unsaturation at positions 2 and 4. It has a role as a human xenobiotic metabolite. It is a dicarboxylic fatty acid and a hexadienedioic acid. It is a conjugate acid of a 5-carboxypenta-2,4-dienoate.

Namen und Bezeichner

Bevorzugter Name
Muconic Acid
IUPAC
(2E,4E)-hexa-2,4-dienedioic acid
Lokaler Name
trans,trans-Buta-1,3-dien-1,4-dicarbonsure
Englischer Name
trans,trans-Muconic acid
Summenformel
C6H6O4
Molmasse
142.11

Namen und Synonyme

MUCONIC ACID2,4-Hexadienedioic acid505-70-41,3-Butadiene-1,4-dicarboxylic acid3KD92ZL2KHNSC-16627NSC-66486CHEBI:38407DTXSID8049674RefChem:159971DTXCID6031257208-017-7
Weitere Namen anzeigen
TRANS,TRANS-2,4-HEXADIENEDIOIC ACIDTrans-Muconic Acidtrans,trans-Muconic acid 98%TRANS,TRANS-1,3-BUTADIENE-1,4-DICARBOXYLIC ACIDt,t-Muconic acid(e,e)-muconicacid2-trifluoroanilineMuconic acid (trans)
222-724-8trans,trans-Muconic acid3588-17-8(2E,4E)-hexa-2,4-dienedioic acidtrans-trans-muconic acid(E,E)-Muconic acidHexa-2,4-dienedioic acid2,4-Hexadienedioic acid, (E,E)-

Datenbank-Bezeichner

CAS
1119-72-8、3588-17-8、505-70-4
PubChem CID
5356793
DTXSID
DTXSID9052848
ChEMBL
CHEMBL1922185
ChEBI
CHEBI:38407
UNII
3KD92ZL2KH
EC Number
208-017-7、222-724-8
Nikkaji
J208.691C、J73.682A

Eigenschaften

Berechnete Struktureigenschaften

XLogP
0,2
Polarare Oberfläche (TPSA)
74,6 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
3
Schwere Atome
10

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Other Classes -> Organic Acids

Other Classes -> Organic Acids

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
SpringerMaterials PropertiesCrystal structure
Solubility0.2 mg/mL at 15 °C
Melting Point301 °C
Physical Description · 3 Einträge

White crystalline solid; [Chem Service MSDS]

Solid; [Merck Index] Cream or light brown powder; [Alfa Aesar MSDS]

Solid

Physikochemische Eigenschaften

Schmelzpunkt
290 °C · 290 °C (dec.)(lit.)
Siedepunkt
320 °C · 320 °C(lit.)
Dichte
1.1712 · 1.1712 (rough estimate)
Brechungsindex
1.4434 · 1.4434 (estimate)
storage temp.
Sealed in dry,Room Temperature
Löslichkeit
Soluble in dimethyl sulfoxide and methanol.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.

Warning

H315 (94%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information2,4-Hexadienedioic acid, (E,E)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary · 2 Einträge

See trans,trans-Muconic acid.

A skin and strong eye irritant; [Alfa Aesar MSDS] See Muconic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (94%)

Sicherheitsdaten

wgk
3
hs_code
29171900
RTECS-Nr.
MM2235070
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-37/39

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsPlatelet
Cellular LocationsExtracellular

Verwendung und Herstellung

UsesA metabolite of benzene that is reportedly a reliable indicator of occupational exposure; [ChemIDplus] t,t-Muconic acid in urine (500 ug/g creatinine at end of shift) is used as a BEI for benzene; [TLVs and BEIs]

Anwendungen

VerwendenA metabolite found in urine, which determines biological exposure index for workers exposed to Benzene.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: The trans,trans-isomer of muconic acid. It is metabolite of benzene in humans and serves as a biomarker of occupational exposure to benzene.

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