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Isophytol
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Name

Isophytol

 EINECS 208-008-8
CAS No. 505-32-8 Density 0.851 g/cm3
PSA 20.23000 LogP 6.36250
Solubility Practically insoluble in water Melting Point 43.4°C (estimate)
Formula C20H40O Boiling Point 327.8 °C at 760 mmHg
Molecular Weight 296.537 Flash Point 143.5 °C
Transport Information N/A Appearance clear to yellow oily liquid
Safety 24/25-37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 505-32-8 (Isophytol) Hazard Symbols IrritantXi
Synonyms

NSC 93744;

Article Data 38

Isophytol 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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With methyltrioxorhenium(VII); triphenylphosphine In toluene for 3h; Reflux;A 7.4%
B n/a
C n/a
502-69-2

6,10,14-Trimethyl-2-pentadecanon

2622-05-1

allylmagnesium bromide

505-32-8

isophytol

Isophytol 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

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