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Trans, trans-Muconic acid 98%

CAT: 0286-M32645-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
3588-17-8
Synonyms
Trans, trans-2,4-Hexadienedioic acid; trans, trans-1,3-Butadiene-1,4-dicarboxylic acid
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00002702
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Muconic Acid

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.

CAS Number3588-17-8
PubChem CID5356793
IUPAC Name(2E,4E)-hexa-2,4-dienedioic acid
Molecular FormulaC6H6O4
Molecular Weight142.11
XLogP0.2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count10
Formal Charge0
Complexity168
SMILES
C(=C/C(=O)O)\C=C\C(=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+
InChIKey
TXXHDPDFNKHHGW-ZPUQHVIOSA-N
Chemical Structure
2D Structure
2D structure of Muconic Acid
CAS: 3588-17-8
CID: 5356793
Formula: C6H6O4
MW: 142.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight142.11
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass142.02660867
Monoisotopic Mass142.02660867
Topological Polar Surface Area74.6 Ų
Heavy Atom Count10
Formal Charge0
Complexity168
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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