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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
Names and Synonyms:
Hexylresorcinol
1,3-Benzenediol, 4-hexyl-
Resorcinol, 4-hexyl-
4-Hexyl-1,3-benzenediol
S.T. 37
Caprokol
Crystoids
Cystoids Anthelmintic
4-Hexyl-1,3-dihydroxybenzene
4-Hexylresorcine
Hexylresorcinol
p-Hexylresorcinol
4-Hexylresorcinol
Sucrets
4-n-Hexylresorcinol
1,3-Dihydroxy-4-hexylbenzene
Adrover
Hidesol
Antascarin
Ascaricid
Oxana
Ascarinol
Prensol
4-(1-Hexyl)resorcinol
1-(2′,4′-Dihydroxyphenyl)hexane
Mycoderm
EverFresh
KOM 14
Worm-Agen
Gelovermin
Ascaryl
NSC 1570
Synovea HR
Identifiers:
SMILES:
CCCCCCc1ccc(O)cc1O
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
Key Properties
Boiling Point
178-180 °C @ Press: 6.7 Torr
CAS Common Chemistry
Melting Point
67.5-69 °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 | 194.27 g/mol | CAS Common Chemistry |
| 194.274 g/mol | RDKit | |
| 194.130679816 g/mol | RDKit | |
| Boiling Point | 178-180 °C @ Press: 6.7 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 57.617600000000046 | RDKit |
