CAS No.505-32-8,Isophytol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	505-32-8
Name:	Isophytol
Article Data:	38

Formula:	C₂₀H₄₀O
Molecular Weight:	296.537
Synonyms:	NSC 93744;
EINECS:	208-008-8
Density:	0.851 g/cm³
Melting Point:	43.4°C (estimate)
Boiling Point:	327.8 °C at 760 mmHg
Flash Point:	143.5 °C
Solubility:	Practically insoluble in water
Appearance:	clear to yellow oily liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	24/25-37/39-26
PSA:	20.23000
LogP:	6.36250

Synthetic route

: 29171-23-1
3,7,11,15-tetramethyl-1-hexadecyne-3-ol

A: 20685-73-8, 85761-30-4
dihydroisophytol

B: 505-32-8
isophytol

Conditions

Conditions	Yield
With hydrogen; silica gel In ethanol at 69.9℃; under 3750.3 Torr;	A 99.4% B 0.6%
With hydrogen; silica gel In ethanol at 29.9℃; under 3750.3 Torr;	A 48% B 52%
With hydrogen; Ni(C17H35COO)2; triethylaluminum In toluene at 40℃; Kinetics; Object of study: selectivity;
With quinoline; hydrogen; Lindlar catalyst with MnCl2 doping salt In n-heptane at 25℃; under 735 - 738 Torr; Product distribution; without doping salt;
With hydrogen; ShPAK-0.5 modified by Zn(OAc)2 + NH3 In isopropyl alcohol at 50℃; under 735.508 - 1471.02 Torr; for 5h;

: 135508-17-7
3-Bromomethyl-2-methyl-2-(4,8,12-trimethyl-tridecyl)-oxirane

: 505-32-8
isophytol

Conditions

Conditions	Yield
With copper(l) iodide; zinc In ethanol sonication;	94%

: 135787-83-6
3-Iodomethyl-2-methyl-2-(4,8,12-trimethyl-tridecyl)-oxirane

: 505-32-8
isophytol

Conditions

Conditions	Yield
With copper(l) iodide; zinc In ethanol sonication;	94%

: 29171-23-1
3,7,11,15-tetramethyl-1-hexadecyne-3-ol

: 505-32-8
isophytol

Conditions

Conditions	Yield
With 2,2'-ethane-1,2-diylbissulfanyl-bis-ethanol; hydrogen; Pd/ZnO/sintered metal fibers (SMF) catalyst at 80℃; under 3000.3 Torr; for 4.5h; Product distribution / selectivity;	93.7%
With hydrogen; 2,2'-ethane-1,2-diylbissulfanyl-bis-ethanol at 80℃; under 1500.15 Torr; for 4h; Product distribution / selectivity; Autoclave;	89.6%
With methanol; palladium on activated charcoal; hydrogen

: 593-60-2
Vinyl bromide

: 502-69-2
6,10,14-Trimethyl-2-pentadecanon

: 505-32-8
isophytol

Conditions

Conditions	Yield
Stage #1: Vinyl bromide With magnesium In tetrahydrofuran Metallation; Stage #2: 6,10,14-Trimethyl-2-pentadecanon In tetrahydrofuran at 0 - 20℃; for 14h; Grignard reaction;	90%

: 502-69-2
6,10,14-Trimethyl-2-pentadecanon

: 3536-96-7
vinylmagnesium chloride

: 505-32-8
isophytol

Conditions

Conditions	Yield
In tetrahydrofuran Grignard reaction;	85%
In tert-butyl methyl ether at 0 - 5℃; for 2h;	85%
at 0 - 5℃; for 2h; Inert atmosphere;	42.6 g

: C21H42O4S

: 505-32-8
isophytol

Conditions

Conditions	Yield
With naphthalen-1-yl-lithium In tetrahydrofuran at -25℃; for 0.166667h;	84%

: 502-69-2
6,10,14-Trimethyl-2-pentadecanon

: 1826-67-1
vinyl magnesium bromide

: 505-32-8
isophytol

Conditions

Conditions	Yield
In tetrahydrofuran 1.) r.t. 2.) reflux 2 h;	80%

: 107438-44-8
[3-methyl-3-(4,8,12-trimethyl-tridecyl)-oxiranyl]-methanol

A: 504-96-1, 508181-25-7
neophytadiene

B: 505-32-8
isophytol

C: 7541-49-3
3,7,11,15-tetramethyl-2-hexadecen-1-ol

Conditions

Conditions	Yield
With methyltrioxorhenium(VII); triphenylphosphine In toluene for 3h; Reflux;	A 7.4% B n/a C n/a

...Expand

: 502-69-2
6,10,14-Trimethyl-2-pentadecanon

: 2622-05-1
allylmagnesium bromide

: 505-32-8
isophytol

Raw Materials

Downstream Products

59-02-9

7541-49-3

10191-41-0

58-95-7

Total:103 Page 1 of 3 1 2 3 Next>>

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Specification

The Isophytol, with the CAS registry number 505-32-8, is also known as 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-. It belongs to the product categories of Biochemistry; Terpenes; Terpenes (Others); Cnbio. Its EINECS registry number is 208-008-8. This chemical's molecular formula is C₂₀H₄₀O and molecular weight is 296.53. Its IUPAC name is called 3,7,11,15-tetramethylhexadec-1-en-3-ol. The product should be sealed and stored in dry and well-ventilated place. This chemical can be used as intermediates of vitamin E acetate and vitamin K1.

Physical properties of Isophytol: (1)ACD/LogP: 8.28; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.28; (4)ACD/LogD (pH 7.4): 8.28; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 764997.19; (8)ACD/KOC (pH 7.4): 764997.19; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.456; (13)Molar Refractivity: 95.8 cm³; (14)Molar Volume: 352.4 cm³; (15)Surface Tension: 29.4 dyne/cm; (16)Density: 0.841 g/cm³; (17)Flash Point: 143.5 °C; (18)Enthalpy of Vaporization: 66.07 kJ/mol; (19)Boiling Point: 327.8 °C at 760 mmHg; (20)Vapour Pressure: 1.49E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 6,10,14-trimethyl-pentadecan-2-one and vinylmagnesium bromide. This reaction will need solvent tetrahydrofuran. The yield is about 80%.

Uses of Isophytol: it can be used to produce a-tocopherol by heating. This reaction will need reagent 2percent copper-zinc, formic acid with reaction time of 2 hours. The yield is about 83%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O
(2)InChI: InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3
(3)InChIKey: KEVYVLWNCKMXJX-UHFFFAOYSA-N