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Nordihydroguaiaretic Acid
CAS: 500-38-9 | C18H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
500-38-9
Molecular Formula:
C18H22O4
Molecular Mass:
302.37 g/mol
Names and Synonyms:
Nordihydroguaiaretic Acid
1,2-Benzenediol, 4,4′-(2,3-dimethyl-1,4-butanediyl)bis-
Pyrocatechol, 4,4′-(2,3-dimethyltetramethylene)di-
4,4′-(2,3-Dimethyl-1,4-butanediyl)bis[1,2-benzenediol]
Butane, 1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-
Dihydronorguaiaretic acid
β,γ-Dimethyl-α,δ-bis(3,4-dihydroxyphenyl)butane
4,4′-(2,3-Dimethyltetramethylene)dipyrocatechol
Dinorguaiaretic acid, dihydro-
NDGA
Nordihydroguaiaretic acid
Norguaiaretic acid, dihydro-
4,4′-(2,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol)
1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane
NSC 4291
4-[4-(3,4-Dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
Identifiers:
SMILES:
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChI:
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
Key Properties
Melting Point
185.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.37 g/mol | CAS Common Chemistry |
| 302.151809184 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nordihydroguaiaretic_acid | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCZKYJDFEPMADG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185.5 °C | CAS Common Chemistry |
| Name | Nordihydroguaiaretic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | 3.5664000000000033 | RDKit |
| Molar Refractivity | 85.27920000000002 | RDKit |
