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Molecule
Nordihydroguaiaretic Acid
CAS: 500-38-9 · C18H22O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 500-38-9
- Molecular Formula
- C18H22O4
- Molecular Mass
- 302.37 g/mol
Identifiers
CAS Registry Number
500-38-9
SMILES
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChI Key
HCZKYJDFEPMADG-UHFFFAOYSA-N
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
Names and Synonyms
- Nordihydroguaiaretic Acid Common Name
- 1,2-Benzenediol, 4,4′-(2,3-dimethyl-1,4-butanediyl)bis- Synonym
- Pyrocatechol, 4,4′-(2,3-dimethyltetramethylene)di- Synonym
- 4,4′-(2,3-Dimethyl-1,4-butanediyl)bis[1,2-benzenediol] Synonym
- Butane, 1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl- Synonym
- Dihydronorguaiaretic acid Synonym
- β,γ-Dimethyl-α,δ-bis(3,4-dihydroxyphenyl)butane Synonym
- 4,4′-(2,3-Dimethyltetramethylene)dipyrocatechol Synonym
- Dinorguaiaretic acid, dihydro- Synonym
- NDGA Synonym
- Nordihydroguaiaretic acid Synonym
- Norguaiaretic acid, dihydro- Synonym
- 4,4′-(2,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol) Synonym
- 1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane Synonym
- NSC 4291 Synonym
- 4-[4-(3,4-Dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.37 g/mol | CAS Common Chemistry |
| 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 |
| 3.5664 | RDKit | |
| 3.48 | chempirical lib | |
| Molar Refractivity | 85.27920000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 302.151809184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 302.37 g/mol. Edit any field — others recompute live.
