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

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Computed Properties

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 ℃
Melting Point:	290 ℃ (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

Publication Number	Title	Priority Date
CN-111983090-A	Method for simultaneously detecting BTEX metabolites in urine	20200826
KR-102179061-B1	waterproofing asphalt composition modified polymer, Self-adhesive waterproofing sheet containing the same, and asphalt waterproofing sheet construction using the same	20200708
WO-2021195953-A1	Method for preparing 2,5-furandicarboxylic acid	20200331
JP-2021145698-A	Deodorant antibacterial sheet and its manufacturing method	20200316
JP-2021137242-A	Antistatic deodorant sheet and its manufacturing method	20200304

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

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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

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