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Cas Database |
| Name |
rel-5-(1,1-Dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol |
EINECS | N/A |
| CAS No. | 70434-82-1 | Density | 1.01g/cm3 |
| PSA | 40.46000 | LogP | 5.65870 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C21H34O2 | Boiling Point | 421.2 °C at 760 mmHg |
| Molecular Weight | 318.5 | Flash Point | 180.7 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-[(1R,3S)-3-hydroxycyclohexyl]- 5-(2-methyloctan-2-yl)phenol;Phenol, 5-(1,1-dimethylheptyl)-2-(3-hydroxycyclohexyl)-, cis-;2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol;Phenol,5-(1,1-dimethylheptyl)-2-[(1R,3S)-3- hydroxycyclohexyl]-,rel-;3-(4-(1,1-Dimethylheptyl)-2-hydroxyphenyl)cyclohexanol;1-(2,3-Dihydro-1h-Inden-5-Yl)Propan-2-Amine; |
Article Data | 2 |
rel-5-(1,1-Dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol Synthetic route
- 70434-49-0
(Z)-3-<2-(benzyloxy)-4-(1,1-dimethylheptyl)phenyl>cyclohexanol
- 70434-82-1
(Z)-3-<4-(1,1-dimethylheptyl)-2-hydroxyphenyl>cyclohexanol
| Conditions | Yield |
|---|---|
| With hydrogen; sodium hydrogencarbonate; palladium on activated charcoal In ethanol under 760 Torr; for 2h; | 77% |
| With hydrogen; sodium hydrogencarbonate; palladium on activated charcoal |
- 930-68-7
cyclohexenone
- 70434-82-1
(Z)-3-<4-(1,1-dimethylheptyl)-2-hydroxyphenyl>cyclohexanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: CuI / tetrahydrofuran / 0.5 h / -3 °C 2: 51 percent / NaBH4 / methanol; tetrahydrofuran / 1 h / -40 °C 3: 77 percent / H2, NaHCO3 / 10percent Pd/C / ethanol / 2 h / 760 Torr View Scheme | |
| Multi-step reaction with 3 steps 1: (i) Mg, (ii) CuI, (iii) /BRN= 1280477/ 2: sodium tetrahydroborate 3: hydrogen; sodium hydrogencarbonate / palladium on activated charcoal View Scheme | |
| Multi-step reaction with 3 steps 1: (i) Mg, (ii) CuI, (iii) /BRN= 1280477/ 2: sodium tetrahydroborate 3: hydrogen; sodium hydrogencarbonate / palladium on activated charcoal View Scheme |
- 70120-16-0
1-bromo-2-benzyloxy-4-(1,1-dimethylheptyl)benzene
- 70434-82-1
(Z)-3-<4-(1,1-dimethylheptyl)-2-hydroxyphenyl>cyclohexanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: Mg / tetrahydrofuran / 20 h / Heating 2: CuI / tetrahydrofuran / 0.5 h / -3 °C 3: 51 percent / NaBH4 / methanol; tetrahydrofuran / 1 h / -40 °C 4: 77 percent / H2, NaHCO3 / 10percent Pd/C / ethanol / 2 h / 760 Torr View Scheme | |
| Multi-step reaction with 3 steps 1: (i) Mg, (ii) CuI, (iii) /BRN= 1280477/ 2: sodium tetrahydroborate 3: hydrogen; sodium hydrogencarbonate / palladium on activated charcoal View Scheme | |
| Multi-step reaction with 3 steps 1: (i) Mg, (ii) CuI, (iii) /BRN= 1280477/ 2: sodium tetrahydroborate 3: hydrogen; sodium hydrogencarbonate / palladium on activated charcoal View Scheme |
- 70434-13-8
3-<2-(benzyloxy)-4-(1,1-dimethylheptyl)phenyl>cyclohexanone
- 70434-82-1
(Z)-3-<4-(1,1-dimethylheptyl)-2-hydroxyphenyl>cyclohexanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 51 percent / NaBH4 / methanol; tetrahydrofuran / 1 h / -40 °C 2: 77 percent / H2, NaHCO3 / 10percent Pd/C / ethanol / 2 h / 760 Torr View Scheme | |
| Multi-step reaction with 2 steps 1: sodium tetrahydroborate 2: hydrogen; sodium hydrogencarbonate / palladium on activated charcoal View Scheme | |
| Multi-step reaction with 2 steps 1: sodium tetrahydroborate 2: hydrogen; sodium hydrogencarbonate / palladium on activated charcoal View Scheme |
- 70120-12-6
2-(3-hydroxyphenyl)-2-methyloctane
- 70434-82-1
(Z)-3-<4-(1,1-dimethylheptyl)-2-hydroxyphenyl>cyclohexanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: 100 percent / Br2 / CCl4 / 0.25 h / 30 °C 2: 1.) KH / 1.) DMF, -18 deg C, 15 min, 2.) 25 deg C, 30 min 3: Mg / tetrahydrofuran / 20 h / Heating 4: CuI / tetrahydrofuran / 0.5 h / -3 °C 5: 51 percent / NaBH4 / methanol; tetrahydrofuran / 1 h / -40 °C 6: 77 percent / H2, NaHCO3 / 10percent Pd/C / ethanol / 2 h / 760 Torr View Scheme |
- 70120-14-8
2-(4-bromo-3-hydroxyphenyl)-2-methyloctane
- 70434-82-1
(Z)-3-<4-(1,1-dimethylheptyl)-2-hydroxyphenyl>cyclohexanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 1.) KH / 1.) DMF, -18 deg C, 15 min, 2.) 25 deg C, 30 min 2: Mg / tetrahydrofuran / 20 h / Heating 3: CuI / tetrahydrofuran / 0.5 h / -3 °C 4: 51 percent / NaBH4 / methanol; tetrahydrofuran / 1 h / -40 °C 5: 77 percent / H2, NaHCO3 / 10percent Pd/C / ethanol / 2 h / 760 Torr View Scheme |
- 70120-09-1
2-(3-benzyloxyphenyl)-2-methylpropionaldehyde
- 70434-82-1
(Z)-3-<4-(1,1-dimethylheptyl)-2-hydroxyphenyl>cyclohexanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: 57 percent / DMSO, NaOH / 4 h / 15 °C 2: 78 percent / H2 / 10percent Pd/C / ethanol / 13 h / 2585.7 Torr 3: 100 percent / Br2 / CCl4 / 0.25 h / 30 °C 4: 1.) KH / 1.) DMF, -18 deg C, 15 min, 2.) 25 deg C, 30 min 5: Mg / tetrahydrofuran / 20 h / Heating 6: CuI / tetrahydrofuran / 0.5 h / -3 °C 7: 51 percent / NaBH4 / methanol; tetrahydrofuran / 1 h / -40 °C 8: 77 percent / H2, NaHCO3 / 10percent Pd/C / ethanol / 2 h / 760 Torr View Scheme |
- 70120-08-0
2-<3-(benzyloxy)phenyl>-2-methylpropionitrile
- 70434-82-1
(Z)-3-<4-(1,1-dimethylheptyl)-2-hydroxyphenyl>cyclohexanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 9 steps 1: 1.) diisobutylaluminium hydride (DIBAL), 2.) aq. H2SO4 / 1.) THF, hexane, 25 deg C, 2 h, 2.) THF, hexane, 25 deg C, 2 h 2: 57 percent / DMSO, NaOH / 4 h / 15 °C 3: 78 percent / H2 / 10percent Pd/C / ethanol / 13 h / 2585.7 Torr 4: 100 percent / Br2 / CCl4 / 0.25 h / 30 °C 5: 1.) KH / 1.) DMF, -18 deg C, 15 min, 2.) 25 deg C, 30 min 6: Mg / tetrahydrofuran / 20 h / Heating 7: CuI / tetrahydrofuran / 0.5 h / -3 °C 8: 51 percent / NaBH4 / methanol; tetrahydrofuran / 1 h / -40 °C 9: 77 percent / H2, NaHCO3 / 10percent Pd/C / ethanol / 2 h / 760 Torr View Scheme |
- 70120-10-4
1-(benzyloxy)-3-(1,1-dimethyl-2-heptenyl)benzene
- 70434-82-1
(Z)-3-<4-(1,1-dimethylheptyl)-2-hydroxyphenyl>cyclohexanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: 78 percent / H2 / 10percent Pd/C / ethanol / 13 h / 2585.7 Torr 2: 100 percent / Br2 / CCl4 / 0.25 h / 30 °C 3: 1.) KH / 1.) DMF, -18 deg C, 15 min, 2.) 25 deg C, 30 min 4: Mg / tetrahydrofuran / 20 h / Heating 5: CuI / tetrahydrofuran / 0.5 h / -3 °C 6: 51 percent / NaBH4 / methanol; tetrahydrofuran / 1 h / -40 °C 7: 77 percent / H2, NaHCO3 / 10percent Pd/C / ethanol / 2 h / 760 Torr View Scheme |
- 21406-61-1
pentyltriphenylphosphonium bromide
- 70434-82-1
(Z)-3-<4-(1,1-dimethylheptyl)-2-hydroxyphenyl>cyclohexanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: 57 percent / DMSO, NaOH / 4 h / 15 °C 2: 78 percent / H2 / 10percent Pd/C / ethanol / 13 h / 2585.7 Torr 3: 100 percent / Br2 / CCl4 / 0.25 h / 30 °C 4: 1.) KH / 1.) DMF, -18 deg C, 15 min, 2.) 25 deg C, 30 min 5: Mg / tetrahydrofuran / 20 h / Heating 6: CuI / tetrahydrofuran / 0.5 h / -3 °C 7: 51 percent / NaBH4 / methanol; tetrahydrofuran / 1 h / -40 °C 8: 77 percent / H2, NaHCO3 / 10percent Pd/C / ethanol / 2 h / 760 Torr View Scheme |
rel-5-(1,1-Dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol Chemical Properties
Molecular Structure of cis-3-(2-Hydroxy-4-(1,1-dimethylheptylphenyl)-cyclohexan-1- (CAS NO.70434-82-1):
.png)
IUPAC Name: 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
Empirical Formula: C21H34O2
Molecular Weight: 318.4935
H bond acceptors: 2
H bond donors: 2
Freely Rotating Bonds: 9
Polar Surface Area: 18.46 Å2
Index of Refraction: 1.528
Molar Refractivity: 97.13 cm3
Molar Volume: 315.2 cm3
Surface Tension: 37.9 dyne/cm
Density: 1.01 g/cm3
Flash Point: 180.7 °C
Enthalpy of Vaporization: 71.18 kJ/mol
Boiling Point: 421.2 °C at 760 mmHg
Vapour Pressure: 7.59E-08 mmHg at 25°C
InChI
InChI=1/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1
Smiles
c1(c(ccc(c1)C(CCCCCC)(C)C)[C@H]1C[C@H](CCC1)O)O
rel-5-(1,1-Dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol Specification
cis-3-(2-Hydroxy-4-(1,1-dimethylheptylphenyl)-cyclohexan-1- , with CAS number of 70434-82-1, can be called 2-[(1R,3S)-3-hydroxycyclohexyl]- 5-(2-methyloctan-2-yl)phenol ; Phenol, 5-(1,1-dimethylheptyl)-2-(3-hydroxycyclohexyl)-, cis- ; 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol ; Phenol,5-(1,1-dimethylheptyl)-2-[(1R,3S)-3- hydroxycyclohexyl]-,rel- ; 3-(4-(1,1-Dimethylheptyl)-2-hydroxyphenyl)cyclohexanol ; 1-(2,3-Dihydro-1h-Inden-5-Yl)Propan-2-Amine .
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