CAS No.500-67-4,5-Heptylresorcinol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	500-67-4
Name:	5-Heptylresorcinol
Article Data:	22

Formula:	C₁₃H₂₀O₂
Molecular Weight:	208.301
Synonyms:	Resorcinol,5-heptyl- (7CI,8CI);Spherophorol (6CI);5-Heptylresorcinol;Sphaeropherol;
EINECS:	207-909-3
Density:	1.033 g/cm³
Boiling Point:	342.3 °C at 760 mmHg
Flash Point:	159.5 °C
PSA:	40.46000
LogP:	3.61070

Synthetic route

: 6121-64-8
5-n-heptyl resorcinol dimethyl ether

: 500-67-4
spherophorol

Conditions

Conditions	Yield
With boron tribromide In dichloromethane at 0 - 25℃; ether cleavage;	100%
With hydrogen bromide; acetic acid In water at 125℃; for 3h; Inert atmosphere;	96%
With boron tribromide In dichloromethane at -78 - 0℃;	91%

: 137571-77-8
2,2-dimethyl-5-(1-heptyl)-7-hydroxy-4H-1,3-benzodioxin-4-one

: 500-67-4
spherophorol

Conditions

Conditions	Yield
With potassium hydroxide In dimethyl sulfoxide at 115℃; for 4.5h;	99%
With aqueous KOH In dimethyl sulfoxide	270 mg (99%)

: 529-56-6
sphaerophorin

: 500-67-4
spherophorol

Conditions

Conditions	Yield
With potassium hydroxide

: 70336-35-5
2-Bromo-5-heptyl-3-hydroxy-cyclohex-2-enone

: 500-67-4
spherophorol

Conditions

Conditions	Yield
With acetic acid

: 38862-66-7
ethyl 2-heptyl-4,6-dihydroxybenzoate

: 500-67-4
spherophorol

Conditions

Conditions	Yield
With sodium hydroxide In water Heating;

: 6121-76-2
sphaerophorolcarboxylic acid

: 500-67-4
spherophorol

Conditions

Conditions	Yield
at 170℃;

: 6121-77-3
methyl 2,4-dihydroxy-6-heptylbenzoate

: 500-67-4
spherophorol

Conditions

Conditions	Yield
With hydrogenchloride; potassium hydroxide 1.) DMSO, 115 deg C, 2.5 h, 2.) 0 deg C, 3 d; Yield given. Multistep reaction;

: triethylammonium salt of sphaerophorin

A: 500-67-4
spherophorol

B: 3209-13-0
O-methylorcinol

C: 3-methoxy-5-methylphenyl 2-hydroxy-4-methoxy-6-methylbenzoate

D: decarboxysphaerophorin

Conditions

Conditions	Yield
at 180℃; for 0.166667h; Product distribution; pyrolysis;

...Expand

: 105-50-0
diethyl 1,3-acetonedicarboxylate

3-oxo-decanoic acid (1)-ethyl ester: 3-oxo-decanoic acid (1)-ethyl ester

: 500-67-4
spherophorol

Conditions

Conditions	Yield
With sodium at 150 - 180℃; Verschmelzen des Reaktionsprodukts mit KOH bei 250grad;

: 529-56-6
sphaerophorin

ethanolic KOH-solution: ethanolic KOH-solution

A: 500-67-4
spherophorol

B: 570-10-5
2-hydroxy-4-methoxy-6-methylbenzoic acid

Conditions

Conditions	Yield

...Expand

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Specification

The 5-Heptylresorcinol with the CAS number 500-67-4 is also called 1,3-Benzenediol,5-heptyl-. Both the systematic name and IUPAC name are 5-heptylbenzene-1,3-diol. Its molecular formula is C₁₃H₂₀O₂. The EINECS registry number is 207-909-3. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the 5-Heptylresorcinol are: (1)ACD/LogP: 4.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.41; (4)ACD/LogD (pH 7.4): 4.41; (5)ACD/BCF (pH 5.5): 1321.41; (6)ACD/BCF (pH 7.4): 1312.67; (7)ACD/KOC (pH 5.5): 5965.24; (8)ACD/KOC (pH 7.4): 5925.77; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 62.72 cm³; (15)Molar Volume: 201.6 cm³; (16)Polarizability: 24.86×10^-24cm³; (17)Surface Tension: 41.8 dyne/cm; (18)Enthalpy of Vaporization: 60.93 kJ/mol; (19)Vapour Pressure: 3.83×10^-5 mmHg at 25°C.

Preparation: This chemical can be prepared by 1-heptyl-3,5-dimethoxy-benzene. This reaction needs reagent aqueous HI.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cc(cc(O)c1)CCCCCCC
(2)InChI: InChI=1/C13H20O2/c1-2-3-4-5-6-7-11-8-12(14)10-13(15)9-11/h8-10,14-15H,2-7H2,1H3
(3)InChIKey: QENPJKGENOZEEJ-UHFFFAOYAP