Product Name

  • Name

    N-HEPTYLCYCLOHEXANE

  • EINECS 227-041-9
  • CAS No. 5617-41-4
  • Article Data16
  • CAS DataBase
  • Density 0.804 g/cm3
  • Solubility
  • Melting Point -30.49°C
  • Formula C13H26
  • Boiling Point 245.4 °C at 760 mmHg
  • Molecular Weight 182.349
  • Flash Point 93.2 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 5617-41-4 (N-HEPTYLCYCLOHEXANE)
  • Hazard Symbols
  • Synonyms Heptane,1-cyclohexyl- (6CI,7CI,8CI);1-Cyclohexylheptane;Heptylcyclohexane;NSC102802;n-Heptylcyclohexane;
  • PSA 0.00000
  • LogP 4.92720

Synthetic route

heptylbenzene
1078-71-3

heptylbenzene

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

Conditions
ConditionsYield
With 10% Pt/activated carbon; isopropyl alcohol In water at 100℃; for 3h; Catalytic behavior; Solvent; Temperature; Reagent/catalyst; Sealed tube;97%
With 10% Rh/C; hydrogen In water at 80℃; under 3800.26 Torr; for 3h;96%
With hydrogen In water at 80℃; under 37503.8 Torr; for 3.5h; Autoclave;96.2%
(1R,2S)-1-Hept-1-ynyl-2-methylsulfanyl-cyclohexane
90108-01-3

(1R,2S)-1-Hept-1-ynyl-2-methylsulfanyl-cyclohexane

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

Conditions
ConditionsYield
With W-2 Raney nickel In ethanol Heating;87%
1-bromocyclohexane
108-85-0

1-bromocyclohexane

1-Bromoheptane
629-04-9

1-Bromoheptane

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

Conditions
ConditionsYield
Stage #1: 1-bromocyclohexane With 2-phenylpyridine; manganese chloride bis(lithium chloride); lithium In tetrahydrofuran at 0 - 5℃; for 3h; Metallation;
Stage #2: 1-Bromoheptane With 1-methyl-pyrrolidin-2-one In tetrahydrofuran at 0 - 20℃; for 2h; Acylation;
72%
(2,2-Dimethyl-1,1-diphenyl-propyl)-(1-heptyl-cyclohexyl)-diazene

(2,2-Dimethyl-1,1-diphenyl-propyl)-(1-heptyl-cyclohexyl)-diazene

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

Conditions
ConditionsYield
With thiophenol In benzene for 2h; Heating;64%
1-Iodoheptane
4282-40-0

1-Iodoheptane

N-Cyclohexylidene-N'-trityl-hydrazine
90334-41-1

N-Cyclohexylidene-N'-trityl-hydrazine

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

Conditions
ConditionsYield
With methyllithium; acetic acid; ethanethiol 1.) THF, -40 deg C, 20 min; -30 deg C, 3 h, 2.) THF, -30 to 20 deg C, 30 min; Yield given. Multistep reaction;
With methyllithium; acetic acid; ethanethiol 1) THF, -30 deg C, 2 h, 2) THF, to 20 deg C; Yield given. Multistep reaction;
cyclohexanone
108-94-1

cyclohexanone

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: HCOONa / methanol; H2O
2: 1) MeLi, 2) HOAc, ethanethiol / 1) THF, -30 deg C, 2 h, 2) THF, to 20 deg C
View Scheme
Multi-step reaction with 2 steps
1: 86 percent / sodium formate / methanol; H2O / 2 h
2: 1.) methyl lithium, 2.) acetic acid, ethanethiol / 1.) THF, -40 deg C, 20 min; -30 deg C, 3 h, 2.) THF, -30 to 20 deg C, 30 min
View Scheme
N-Cyclohexylidene-N'-(2,2-dimethyl-1,1-diphenyl-propyl)-hydrazine

N-Cyclohexylidene-N'-(2,2-dimethyl-1,1-diphenyl-propyl)-hydrazine

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 88 percent
2: 64 percent / PhSH / benzene / 2 h / Heating
View Scheme
1-Heptyne
628-71-7

1-Heptyne

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1.) 4.55 M n-BuLi/hexane, Et2Al/toluene / 1.) THF; 2.) (CH2Cl)2, THF, r.t., 15 min, then 80 deg C, 2 h
2: 87 percent / W-2 Raney nickel / ethanol / Heating
View Scheme
cyclohexene
110-83-8

cyclohexene

palladium black

palladium black

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1.) 4.55 M n-BuLi/hexane, Et2Al/toluene / 1.) THF; 2.) (CH2Cl)2, THF, r.t., 15 min, then 80 deg C, 2 h
2: 87 percent / W-2 Raney nickel / ethanol / Heating
View Scheme
Cyclooctan
292-64-8

Cyclooctan

A

C33H66

C33H66

B

C31H62

C31H62

C

cycloheneicosane
296-78-6

cycloheneicosane

D

cyclotricosane
296-96-8

cyclotricosane

E

Cyclopentacosan
297-15-4

Cyclopentacosan

F

Cyclononacosan
297-33-6

Cyclononacosan

G

Cyclodotriacontan
297-39-2

Cyclodotriacontan

H

Cyclopentane
287-92-3

Cyclopentane

I

cyclohexane
110-82-7

cyclohexane

J

cycloheptane
291-64-5

cycloheptane

K

butylcyclohexane
1678-93-9

butylcyclohexane

L

n-pentylcyclohexane
4292-92-6

n-pentylcyclohexane

M

n-hexylcyclohexane
4292-75-5

n-hexylcyclohexane

N

cyclododecane
294-62-2

cyclododecane

O

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

P

cyclotridecane
295-02-3

cyclotridecane

Q

1-cyclohexyloctane
1795-15-9

1-cyclohexyloctane

R

cyclotetradecane
295-17-0

cyclotetradecane

S

nonylcyclohexane
2883-02-5

nonylcyclohexane

T

cyclopentadecane
295-48-7

cyclopentadecane

U

cyclohexadecane
295-65-8

cyclohexadecane

V

cycloheptadecane
295-97-6

cycloheptadecane

W

cyclooctadecane
296-18-4

cyclooctadecane

X

Cyclononadecan
296-44-6

Cyclononadecan

Y

cycloeicosane
296-56-0

cycloeicosane

Z

cyclodocosane
296-86-6

cyclodocosane

[

cyclotetracosane
297-03-0

cyclotetracosane

\

cyclohexacosane
297-16-5

cyclohexacosane

]

cyclooctacosane
297-24-5

cyclooctacosane

^

cyclotriacontane
297-35-8

cyclotriacontane

_

cyclotetratriacontane
297-47-2

cyclotetratriacontane

`

cyclohexatriacontane
297-50-7

cyclohexatriacontane

a

Cycloheptatriacontane
59035-54-0

Cycloheptatriacontane

b

cycloheptacosane
297-23-4

cycloheptacosane

c

C35H70

C35H70

Conditions
ConditionsYield
With silica-supported tungsen pentamethyl at 150℃; for 190h; Catalytic behavior; Inert atmosphere; Glovebox;
n-heptylmagnesium bromide
13125-66-1

n-heptylmagnesium bromide

cyclohexylmagnesium bromide
931-50-0

cyclohexylmagnesium bromide

A

tetradecane
629-59-4

tetradecane

B

cyclohexylcyclohexane
92-51-3

cyclohexylcyclohexane

C

n-heptylcyclohexane
5617-41-4

n-heptylcyclohexane

Conditions
ConditionsYield
With C40H40Cl4Fe2N8O5; dinitrogen monoxide In tetrahydrofuran at 20℃; for 0.0833333h;

Cyclohexane, heptyl- Specification

The Cyclohexane, heptyl-, with CAS registry number 5617-41-4, has the systematic name of heptylcyclohexane. Besides this, it is also called N-Heptylcyclohexane. Its molecular weight is 182.3455. And the chemical formula of this chemical is C13H26. What's more, its EINECS is 227-041-9.

Physical properties of Cyclohexane, heptyl-: (1)ACD/LogP: 7.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.07; (4)ACD/LogD (pH 7.4): 7.07; (5)ACD/BCF (pH 5.5): 138055.97; (6)ACD/BCF (pH 7.4): 138055.97; (7)ACD/KOC (pH 5.5): 166275.78; (8)ACD/KOC (pH 7.4): 166275.78; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 60.16 cm3; (15)Molar Volume: 226.5 cm3; (16)Polarizability: 23.84×10-24cm3; (17)Surface Tension: 28.4 dyne/cm; (18)Density: 0.804 g/cm3; (19)Flash Point: 93.2 °C; (20)Enthalpy of Vaporization: 46.29 kJ/mol; (21)Boiling Point: 245.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0451 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-hept-1-ynyl-2-methylsulfanyl-cyclohexane. This reaction will need reagent W-2 Raney nickel and solvent ethanol. The yield is about 50%.

You can still convert the following datas into molecular structure:
(1)SMILES: C(CCC1CCCCC1)CCCC
(2)InChI: InChI=1/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3
(3)InChIKey: MSTLSCNJAHAQNU-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3
(5)Std. InChIKey: MSTLSCNJAHAQNU-UHFFFAOYSA-N

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