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Muconic Acid
CAS: 3588-17-8 | C6H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3588-17-8
Molecular Formula:
C6H6O4
Molecular Weight:
142.10999999999999 g/mol
Names and Synonyms:
Muconic Acid
(E,E)-1,3-Butadiene-1,4-dicarboxylic acid
trans,trans-2,4-Hexadienedioic acid
NSC 66486
(E,E)-Muconic acid
trans,trans-Muconic acid
(2E,4E)-2,4-Hexadienedioic acid
2,4-Hexadienedioic acid, (E,E)-
2,4-Hexadienedioic acid, (2E,4E)-
Identifiers:
SMILES:
O=C(O)/C=C/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+
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Muconic_acid None | 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-ZPUQHVIOSA-N None | Legacy Database |
| cas-melting-point | 301 °C None | Legacy Database |
| cas-name | trans,trans-Muconic acid None | Legacy Database |
| wikipedia-name | Muconic acid None | Legacy Database |
| LogP | 0.26799999999999996 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.551599999999986 | RDKit |
