3D Mol Similar

CIS CIS-MUCONIC ACID

: Iupac Name：(2Z,4Z)-hexa-2,4-dienedioic acid; CAS No.: 1119-72-8; Molecular Weight：142.11; Modify Date.: 2022-10-25 12:17; Introduction: Solid View more+

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1. Names and Identifiers

: 1.1 Name; CIS CIS-MUCONIC ACID; 1.2 Synonyms; (2Z,4Z)-2,4-Hexadienedioic acid (2Z,4Z)-hexa-2,4-dienedioic acid (Z,Z)-2,4-hexadienedioic acid (Z,Z)-butadiene-1,4-dicarboxylic acid (Z,Z)-hexa-2,4-dienedioic acid (Z,Z)-Muconic acid 2,4-Hexadienedioic acid, (2Z,4Z)- 2,4-Hexadienedioic acid, (Z,Z)- cis,cis-2,4-Hexadienedioic Acid cis,cis-Muconic acid MFCD00085266 muconic acid MUCONIC ACID, (Z,Z)-; View all

1.3 CAS No.: 1119-72-8

1.4 CID: 5280518

1.5 EINECS(EC#): 208-017-7

1.6 Molecular Formula: C6H6O4 (isomer)

1.7 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-

1.8 InChIkey: TXXHDPDFNKHHGW-CCAGOZQPSA-N

1.9 Canonical Smiles: C(=CC(=O)O)C=CC(=O)O

1.10 Isomers Smiles: C(=C\C(=O)O)\C=C/C(=O)O

2. Properties

2.1 Density: 1.1712 (rough estimate)

2.1 Melting point: 194-195 °C(lit.)

2.1 Boiling point: 179.65°C (rough estimate)

2.1 Refractive index: 1.4434 (estimate)

2.1 Flash Point: 176.9 °C

2.1 Precise Quality: 142.02700

2.1 PSA: 74.60000

2.1 logP: 0.26800

2.1 Appearance: yellow-beige crystalline powder

2.2 Chemical Properties: yellow-beige crystalline powder

2.3 Color/Form: Yellow-beige

2.4 Physical: Solid

2.5 pKa: 3.57±0.25(Predicted)

2.6 Water Solubility: freely soluble in boiling water sparingly soluble in diethyl ether

3. Use and Manufacturing

3.1 Definition: ChEBI: The cis,cis-isomer of muconic acid. It is produced during the degradation of chlorobenzene by bacteria like Bacillus. CIS CIS-MUCONIC ACIDSupplier

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 23 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501; View all

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: 22-36/37/38

4.1 Safety Statements: 26

4.1 Hazard Declaration: H302-H315-H319-H335

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

5. Synthesis Route

1119-72-8Total: 31 Synthesis Route

69-72-7 736 Suppliers

1119-72-8 16 Suppliers

141-82-2 174 Suppliers

303-38-8 139 Suppliers

123-31-9 432 Suppliers

Literatures:
Water Research, , vol. 29, # 10 p. 2346 - 2352
Yield: null

71-43-2 202 Suppliers

92-52-4 147 Suppliers

1119-72-8 16 Suppliers

120-80-9 10 Suppliers

123-31-9 432 Suppliers

108-95-2 253 Suppliers

Literatures:
Journal of Physical Chemistry, , vol. 88, # 18 p. 4083 - 4088
Yield: null

120-80-9 10 Suppliers

1119-72-8 16 Suppliers

Literatures:
Altamura; Fusco; D'Accolti; Mello; Prencipe; Curci Tetrahedron Letters, 1991 , vol. 32, # 40 p. 5445 - 5448
Yield: ~85%

View all

6. Precursor and Product

precursor:

71-43-2

692-91-1

69-72-7

64330-65-0

61186-96-7

583-63-1

120-80-9

108-95-2

2280-44-6

67-56-1

90-02-8

product :

3588-17-8

6666-46-2

14116-72-4

3148-09-2

628-94-4

79568-66-4

2432-74-8

689-31-6

120-61-6

2459-10-1

60551-20-4

124-04-9

124-09-4

29311-53-3

629-11-8

87080-01-1

18749-86-5

461003-89-4

94-60-0

105-60-2

111-69-3

View all

7. Other Information

7.0 BRN: 1722246

7.1 Chemical Properties: yellow-beige crystalline powder

7.2 Definition: ChEBI: The cis,cis-isomer of muconic acid. It is produced during the degradation of chlorobenzene by bacteria like Bacillus.

8. Computational chemical data

Molecular Weight: 142.11g/mol
Molecular Formula: C₆H₆O₄
Compound Is Canonicalized: True
XLogP3-AA: 0.2
Exact Mass: 142.02660867
Monoisotopic Mass: 142.02660867
Complexity: 168
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 74.6
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 2
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAIBAAAAQAAEAAAAAAAkYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Recommended Suppliers

Global13SuppliersView all >>

Dayang Chem (Hangzhou) Co., Ltd. Diamond member

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cis,cis-Muconic acid

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Alfa Chemistry Diamond member

2YRS

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2,4-Hexadienedioicacid,(2Z,4Z)-

Purity:99%Packing: 200kg/bag FOB
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Shanghai Forever Synthesis Co.,Ltd. Audited Suppliers

Products:Shanghai Forever Synthesis Co.,Ltd. is a professional chemical supplier for API, intermediates, fine chemicals, and customized synthesis.
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Cis,Cis-Muconic Acid

Purity:99%Packing: 200kg/bag FOB
Price: 0 USD/gram
Time: 2019/06/12

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Elsa Biotechnology Co.,Ltd. Audited Suppliers

Tel:86-025-84106591

Cis,Cis-Muconic Acid

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cis,cis-Muconic acid

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10. Realated Product Infomation

505-70-4 MUCONIC ACID

3588-17-8 trans,trans-Muconic acid

1795-27-3 CIS,CIS,CIS-1,3,5-TRIMETHYLCYCLOHEXANE

333380-86-2 CIS,CIS,CIS-TETRAKIS(DIPHENYLPHOSPHINOMETHYL)CYCLOPENTANE

82729-72-4 DELTA 11 CIS 14 CIS 17 CIS EICOSATRIENOIC ACID METHYL ESTER

1557-59-1 CIS,CIS-MUCONONITRILE

506-43-4 CIS,CIS-9,12-OCTADECADIENOL

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