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Molecule
Cis,Cis-Muconic Acid
CAS: 1119-72-8 · C6H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1119-72-8
- Molecular Formula
- C6H6O4
- Molecular Mass
- 142.11 g/mol
Identifiers
CAS Registry Number
1119-72-8
SMILES
O=C(O)/C=CC=C/C(=O)O
InChI Key
TXXHDPDFNKHHGW-CCAGOZQPSA-N
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-
Names and Synonyms
- Cis,Cis-Muconic Acid Systematic Name
- 2,4-Hexadienedioic acid, (2Z,4Z)- Synonym
- 2,4-Hexadienedioic acid, (Z,Z)- Synonym
- (2Z,4Z)-2,4-Hexadienedioic acid Synonym
- cis,cis-Muconic acid Synonym
- (Z,Z)-Muconic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.11 g/mol | CAS Common Chemistry |
| 142.10999999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=CC(=O)O | CAS Common Chemistry |
| 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- | CAS Common Chemistry |
| InChI Key | InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-N | CAS Common Chemistry |
| Melting Point | 195 °C | CAS Common Chemistry |
| Name | cis,cis-Muconic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.26799999999999996 | RDKit |
| 0.268 | RDKit | |
| Molar Refractivity | 33.551599999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 142.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O4.
