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70434-82-1

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Basic Information
CAS No.: 70434-82-1
Name: CP 47497
Article Data: 2
Molecular Structure:
Molecular Structure of 70434-82-1 (CP 47497)
Formula: C21H34O2
Molecular Weight: 318.5
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;
Density: 1.01g/cm3
Boiling Point: 421.2 °C at 760 mmHg
Flash Point: 180.7 °C
PSA: 40.46000
LogP: 5.65870
Related products
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
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Chemistry

Molecular Structure of cis-3-(2-Hydroxy-4-(1,1-dimethylheptylphenyl)-cyclohexan-1- (CAS NO.70434-82-1):

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

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 .