trans,trans-Muconic acid - CAS 3588-17-8
Catalog: |
BB022789 |
Product Name: |
trans,trans-Muconic acid |
CAS: |
3588-17-8 |
Synonyms: |
(2E,4E)-hexa-2,4-dienedioic acid |
IUPAC Name: | (2E,4E)-hexa-2,4-dienedioic acid |
Description: | A metabolite found in urine, which determines biological exposure index for workers exposed to Benzene. |
Molecular Weight: | 142.11 |
Molecular Formula: | C6H6O4 |
Canonical SMILES: | C(=CC(=O)O)C=CC(=O)O |
InChI: | InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+ |
InChI Key: | TXXHDPDFNKHHGW-ZPUQHVIOSA-N |
Boiling Point: | 320 °C |
Melting Point: | 290 °C (dec.) |
Purity: | 95 % |
Density: | 1.365 g/cm3 |
Solubility: | 0.2 mg/mL at 15 °C |
Appearance: | Off-white solid |
MDL: | MFCD00002702 |
LogP: | 0.26800 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111983090-A | Method for simultaneously detecting BTEX metabolites in urine | 20200826 |
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JP-2021145698-A | Deodorant antibacterial sheet and its manufacturing method | 20200316 |
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PMID | Publication Date | Title | Journal |
30086327 | 20181201 | Biological monitoring of low level exposure to benzene in an oil refinery: Effect of modulating factors | Toxicology letters |
22846771 | 20121001 | Urinary trans, trans-muconic acid and S-phenylmercapturic acid are indicative of exposure to urban benzene pollution during childhood | The Science of the total environment |
23077793 | 20120901 | Association between environmental exposure to benzene and oxidative damage to nucleic acids in children | La Medicina del lavoro |
23077794 | 20120901 | Biological monitoring of low-level exposure to benzene | La Medicina del lavoro |
21300142 | 20120813 | Low occupational exposure to benzene in a petrochemical plant: modulating effect of genetic polymorphisms and smoking habit on the urinary t,t-MA/SPMA ratio | Toxicology letters |
Complexity: | 168 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 2 |
Exact Mass: | 142.02660867 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 142.02660867 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 74.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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