CAS No.5617-41-4,N-HEPTYLCYCLOHEXANE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5617-41-4
Name:	N-HEPTYLCYCLOHEXANE
Article Data:	16

Formula:	C₁₃H₂₆
Molecular Weight:	182.349
Synonyms:	Heptane,1-cyclohexyl- (6CI,7CI,8CI);1-Cyclohexylheptane;Heptylcyclohexane;NSC102802;n-Heptylcyclohexane;
EINECS:	227-041-9
Density:	0.804 g/cm³
Melting Point:	-30.49°C
Boiling Point:	245.4 °C at 760 mmHg
Flash Point:	93.2 °C
PSA:	0.00000
LogP:	4.92720

Synthetic route

: 1078-71-3
heptylbenzene

: 5617-41-4
n-heptylcyclohexane

Conditions

Conditions	Yield
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%

: 90108-01-3
(1R,2S)-1-Hept-1-ynyl-2-methylsulfanyl-cyclohexane

: 5617-41-4
n-heptylcyclohexane

Conditions

Conditions	Yield
With W-2 Raney nickel In ethanol Heating;	87%

: 108-85-0
1-bromocyclohexane

: 629-04-9
1-Bromoheptane

: 5617-41-4
n-heptylcyclohexane

Conditions

Conditions	Yield
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

: 5617-41-4
n-heptylcyclohexane

Conditions

Conditions	Yield
With thiophenol In benzene for 2h; Heating;	64%

: 4282-40-0
1-Iodoheptane

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

: 5617-41-4
n-heptylcyclohexane

Conditions

Conditions	Yield
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;

: 108-94-1
cyclohexanone

: 5617-41-4
n-heptylcyclohexane

Conditions

Conditions	Yield
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

: 5617-41-4
n-heptylcyclohexane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 88 percent 2: 64 percent / PhSH / benzene / 2 h / Heating View Scheme

: 628-71-7
1-Heptyne

: 5617-41-4
n-heptylcyclohexane

Conditions

Conditions	Yield
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

: 110-83-8
cyclohexene

palladium black: palladium black

: 5617-41-4
n-heptylcyclohexane

Conditions

Conditions	Yield
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

: 292-64-8
Cyclooctan

A: C33H66

B: C31H62

C: 296-78-6
cycloheneicosane

D: 296-96-8
cyclotricosane

E: 297-15-4
Cyclopentacosan

F: 297-33-6
Cyclononacosan

G: 297-39-2
Cyclodotriacontan

H: 287-92-3
Cyclopentane

I: 110-82-7
cyclohexane

J: 291-64-5
cycloheptane

K: 1678-93-9
butylcyclohexane

L: 4292-92-6
n-pentylcyclohexane

M: 4292-75-5
n-hexylcyclohexane

N: 294-62-2
cyclododecane

O: 5617-41-4
n-heptylcyclohexane

P: 295-02-3
cyclotridecane

Q: 1795-15-9
1-cyclohexyloctane

R: 295-17-0
cyclotetradecane

S: 2883-02-5
nonylcyclohexane

T: 295-48-7
cyclopentadecane

U: 295-65-8
cyclohexadecane

V: 295-97-6
cycloheptadecane

W: 296-18-4
cyclooctadecane

X: 296-44-6
Cyclononadecan

Y: 296-56-0
cycloeicosane

Z: 296-86-6
cyclodocosane

[: 297-03-0
cyclotetracosane

\: 297-16-5
cyclohexacosane

]: 297-24-5
cyclooctacosane

^: 297-35-8
cyclotriacontane

_: 297-47-2
cyclotetratriacontane

`: 297-50-7
cyclohexatriacontane

a: 59035-54-0
Cycloheptatriacontane

b: 297-23-4
cycloheptacosane

c: C35H70

Conditions

Conditions	Yield
With silica-supported tungsen pentamethyl at 150℃; for 190h; Catalytic behavior; Inert atmosphere; Glovebox;

...Expand

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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