CAS No.7541-49-3,3,7,11,15-TETRAMETHYL-2-HEXADECEN-1-OL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	7541-49-3
Name:	3,7,11,15-TETRAMETHYL-2-HEXADECEN-1-OL
Article Data:	11

Formula:	C₂₀H₄₀O
Molecular Weight:	296.537
Synonyms:	3,7,11,15-Tetramethyl-2-hexadecene-1-ol;Phytol;3,7,11,15-tetramethyl-hexadec-2-en-1-ol;
EINECS:	310-127-6
Density:	0.845 g/cm³
Boiling Point:	335.5 °C at 760 mmHg
Flash Point:	157.5 °C
Appearance:	clear colourless to yellow liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	20.23000
LogP:	6.36410

Synthetic route

: 505-32-8
isophytol

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

Conditions

Conditions	Yield
Stage #1: isophytol With phosphorus tribromide In n-heptane at -10 - 0℃; for 1h; Stage #2: With sodium hydroxide In water at 50 - 60℃; for 2h; pH=6 - 7;	89%
Multi-step reaction with 3 steps 1: hydrogenchloride; tetramethlyammonium chloride / water / 10 - 20 °C / Large scale 2: tetramethlyammonium chloride / acetonitrile / 50 - 60 °C / Large scale 3: sodium hydroxide; water / 40 - 50 °C / Large scale View Scheme

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

: C7H13ClMgO2

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

Conditions

Conditions	Yield
Stage #1: 6,10,14-Trimethyl-2-pentadecanon; C7H13ClMgO2 In tert-butyl methyl ether at 0℃; for 6h; Inert atmosphere; Stage #2: With pyridinium p-toluenesulfonate In ethanol; water for 2h; Reflux;	84%

: 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

: 505-32-8
isophytol

A: 21980-71-2
neophytadiene

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

Conditions

Conditions	Yield
With acetic anhydride at 96 - 97℃; dann Verseifen mit methylalkoholischer Kalilauge;

: 505-32-8
isophytol

: 108-24-7
acetic anhydride

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

Conditions

Conditions	Yield
at 96 - 97℃; nachfolgende Verseifung mit methylalkoholischer Kalilauge;

: 5492-31-9
3,7,11,15-tetramethyl-hexadec-2-enoic acid ethyl ester

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

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In diethyl ether

: 10236-11-0
ethyl-5,9-dimethyldec-2-anoate

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

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: (i) NaH, THF, (ii) Al-Hg, aq. THF 2: (i) NaH, DMF, (ii) /BRN= 1722657/ 3: H2 / Pd-CaCO3 / ethanol / 76000 Torr / Ambient temperature 4: (i) NaH, THF, (ii) Al-Hg, aq. THF 5: (i) NaH, THF, (ii) /BRN= 1724987/ 6: LiAlH4 / diethyl ether View Scheme

: 928-68-7
6-methylheptan-2-one

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

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1: (i) NaH, THF, (ii) /BRN= 635835/ 2: H2 / Pd-CaCO3 / ethanol / 76000 Torr / Ambient temperature 3: (i) NaH, THF, (ii) Al-Hg, aq. THF 4: (i) NaH, DMF, (ii) /BRN= 1722657/ 5: H2 / Pd-CaCO3 / ethanol / 76000 Torr / Ambient temperature 6: (i) NaH, THF, (ii) Al-Hg, aq. THF 7: (i) NaH, THF, (ii) /BRN= 1724987/ 8: LiAlH4 / diethyl ether View Scheme

: 2,6-Dimethyl-6,8-nonadien-9-carbonsaeureethylester

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

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: H2 / Pd-CaCO3 / ethanol / 76000 Torr / Ambient temperature 2: (i) NaH, THF, (ii) Al-Hg, aq. THF 3: (i) NaH, DMF, (ii) /BRN= 1722657/ 4: H2 / Pd-CaCO3 / ethanol / 76000 Torr / Ambient temperature 5: (i) NaH, THF, (ii) Al-Hg, aq. THF 6: (i) NaH, THF, (ii) /BRN= 1724987/ 7: LiAlH4 / diethyl ether View Scheme

: 2,6,10-Trimethyl-trideca-10,12-dien-13-carbonsaeureethylester

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

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: H2 / Pd-CaCO3 / ethanol / 76000 Torr / Ambient temperature 2: (i) NaH, THF, (ii) Al-Hg, aq. THF 3: (i) NaH, THF, (ii) /BRN= 1724987/ 4: LiAlH4 / diethyl ether View Scheme

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Specification

The 2-Hexadecen-1-ol,3,7,11,15-tetramethyl- with CAS registry number of 7541-49-3 is also called Phytol and 3,7,11,15-Tetramethyl-2-hexadecene-1-ol. It is clear colourless to yellow liquid, which is an acyclic diterpene alcohol that can be used as a precursor for the manufacture of synthetic forms of vitamin E and vitamin K1. Its IUPAC name is called (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol. Its EINECS registry number is 205-776-6.

Physical properties about this chemical are: (1) ACD/LogP: 8.66; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 8.66; (4) ACD/LogD (pH 7.4): 8.66; (5) ACD/BCF (pH 5.5): 1000000; (6) ACD/BCF (pH 7.4): 1000000; (7) ACD/KOC (pH 5.5): 1228911.13; (8) ACD/KOC (pH 7.4): 1228911.13; (9) #H bond acceptors: 1; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 14; (12) Polar Surface Area: 9.23 Å²; (13) Index of Refraction: 1.459; (14) Molar Refractivity: 96.01 cm³; (15) Molar Volume: 350.7 cm³; (16) Polarizability: 38.06×10^-24 cm³; (17) Surface Tension: 29.8 dyne/cm; (18) Density: 0.845 g/cm³; (19) Flash Point: 157.5 °C; (20) Enthalpy of Vaporization: 67.03 kJ/mol; (21) Boiling Point: 335.5 °C at 760 mmHg; (22) Vapour Pressure: 8.32E-06 mmHg at 25°C.

Uses of 2-Hexadecen-1-ol,3,7,11,15-tetramethyl-: (1) it is used in the fragrance industry and used in cosmetics, shampoos, toilet soaps, household cleaners, and detergents. (2) it is used to produce other chemicals. For example, it is used to produce 1-bromo-3,7,11,15-tetramethyl-hexadec-2-ene.

The reaction occurs with reagent CBr₄, PPh₃ and solvent CH₂Cl₂. The yield is 91%.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: OCC=C(CCCC(CCCC(C)CCCC(C)C)C)C;
(2) InChI: InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3;
(3) InChIKey: BOTWFXYSPFMFNR-UHFFFAOYAU;
(4) Std. InChI: InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3;
(5) Std. InChIKey: BOTWFXYSPFMFNR-UHFFFAOYSA-N