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Molecule
Hexylresorcinol
CAS: 136-77-6 · C12H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136-77-6
- Molecular Formula
- C12H18O2
- Molecular Mass
- 194.27 g/mol
Identifiers
CAS Registry Number
136-77-6
SMILES
CCCCCCc1ccc(O)cc1O
InChI Key
WFJIVOKAWHGMBH-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
Names and Synonyms
- Hexylresorcinol Common Name
- 1,3-Benzenediol, 4-hexyl- Synonym
- Resorcinol, 4-hexyl- Synonym
- 4-Hexyl-1,3-benzenediol Synonym
- S.T. 37 Synonym
- Caprokol Synonym
- Crystoids Synonym
- Cystoids Anthelmintic Synonym
- 4-Hexyl-1,3-dihydroxybenzene Synonym
- 4-Hexylresorcine Synonym
- Hexylresorcinol Synonym
- p-Hexylresorcinol Synonym
- 4-Hexylresorcinol Synonym
- Sucrets Synonym
- 4-n-Hexylresorcinol Synonym
- 1,3-Dihydroxy-4-hexylbenzene Synonym
- Adrover Synonym
- Hidesol Synonym
- Antascarin Synonym
- Ascaricid Synonym
- Oxana Synonym
- Ascarinol Synonym
- Prensol Synonym
- 4-(1-Hexyl)resorcinol Synonym
- 1-(2′,4′-Dihydroxyphenyl)hexane Synonym
- Mycoderm Synonym
- EverFresh Synonym
- KOM 14 Synonym
- Worm-Agen Synonym
- Gelovermin Synonym
- Ascaryl Synonym
- NSC 1570 Synonym
- Synovea HR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.27 g/mol | CAS Common Chemistry |
| 194.274 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C(O)=C1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WFJIVOKAWHGMBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.5-69 °C | CAS Common Chemistry |
| Name | Hexylresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.2206000000000023 | RDKit |
| 3.2206 | RDKit | |
| 3.03 | chempirical lib | |
| Molar Refractivity | 57.617600000000046 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 194.130679816 g/mol | RDKit |
| Boiling Point | 178-180 °C @ 6.7 Torr | CAS Common Chemistry |
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 = 194.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O2.
