Basic information
- CAS
1119-72-8- Standard SMILES
O=C(O)/C=C/C=C/C(=O)O- InChIKey
TXXHDPDFNKHHGW-ZPUQHVIOSA-N- Molecular formula
- C6H6O4
- Average molar mass
- 142.11 g/mol
- Monoisotopic mass
- 142.02660867
Overview
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.
Names & identifiers
- Preferred name
- Muconic Acid
- IUPAC
- (2E,4E)-hexa-2,4-dienedioic acid
- English name
- trans,trans-Muconic acid
- Molecular formula
- C6H6O4
- Molecular weight
- 142.11
Names & synonyms
MUCONIC ACID2,4-Hexadienedioic acid505-70-41,3-Butadiene-1,4-dicarboxylic acid3KD92ZL2KHNSC-16627NSC-66486CHEBI:38407DTXSID8049674RefChem:159971DTXCID6031257208-017-7
Show more names
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)-
Database identifiers
- CAS
1119-72-8、3588-17-8、505-70-4- PubChem CID
- 5356793
- DTXSID
DTXSID9052848- ChEMBL
CHEMBL1922185- ChEBI
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 168
Experimental & physicochemical properties
Chemical Classes
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
White crystalline solid; [Chem Service MSDS]
Solid; [Merck Index] Cream or light brown powder; [Alfa Aesar MSDS]
Solid
Physicochemical properties
- Melting point
- 290 °C · 290 °C (dec.)(lit.)
- Boiling point
- 320 °C · 320 °C(lit.)
- Density
- 1.1712 · 1.1712 (rough estimate)
- refractive index
- 1.4434 · 1.4434 (estimate)
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Regulatory Information2,4-Hexadienedioic acid, (E,E)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
See trans,trans-Muconic acid.
A skin and strong eye irritant; [Alfa Aesar MSDS] See Muconic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (94%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- MM2235070
- hs_code
- 29171900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
Chemistry & industry
Pharmacology
Tissue LocationsPlatelet
Cellular LocationsExtracellular
Uses & manufacturing
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]
Applications
UsesA metabolite found in urine, which determines biological exposure index for workers exposed to Benzene.
Usestrans,trans-1,3-Butadiene-1,4-dicarboxylic acid is a metabolite found in urine that determines biological exposure index for workers exposed to benzene.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
47 records
Compound notes
Loading…