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Cis,Cis-Muconic Acid
CAS: 1119-72-8 | C6H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1119-72-8
Molecular Formula:
C6H6O4
Molecular Weight:
142.10999999999999 g/mol
Names and Synonyms:
Cis,Cis-Muconic Acid
(Z,Z)-Muconic acid
cis,cis-Muconic acid
(2Z,4Z)-2,4-Hexadienedioic acid
2,4-Hexadienedioic acid, (Z,Z)-
2,4-Hexadienedioic acid, (2Z,4Z)-
Identifiers:
SMILES:
O=C(O)/C=CC=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-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.10999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.026608672 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.26799999999999996 | RDKit |
| molecular_mass | 142.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C=CC=CC(=O)O None | Legacy Database |
| cas-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- None | Legacy Database |
| cas-inchi-key | InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-N None | Legacy Database |
| cas-melting-point | 195 °C None | Legacy Database |
| cas-name | cis,cis-Muconic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.551599999999986 | RDKit |
