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Molecule
4-Dodecylresorcinol
CAS: 24305-56-4 · C18H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24305-56-4
- Molecular Formula
- C18H30O2
- Molecular Mass
- 278.44 g/mol
Identifiers
CAS Registry Number
24305-56-4
SMILES
CCCCCCCCCCCCc1ccc(O)cc1O
InChI Key
JJWVPHWHEGQZOE-UHFFFAOYSA-N
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3
Names and Synonyms
- 4-Dodecylresorcinol Synonym
- 1,3-Benzenediol, 4-dodecyl- Synonym
- Resorcinol, 4-dodecyl- Synonym
- 4-Dodecyl-1,3-benzenediol Synonym
- 4-Dodecylresorcinol Synonym
- NKO 15 Synonym
- 4-Laurylresorcinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.44 g/mol | CAS Common Chemistry |
| 278.436 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C(O)=C1)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJWVPHWHEGQZOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 4-Dodecylresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 5.561200000000007 | RDKit |
| 5.5612 | RDKit | |
| 5.37 | chempirical lib | |
| Molar Refractivity | 85.31960000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 278.2245802 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 = 278.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H30O2.
