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Cas Database |
| Name |
2-Hexadecen-1-ol,3,7,11,15-tetramethyl- |
EINECS | 310-127-6 |
| CAS No. | 7541-49-3 | Density | 0.845 g/cm3 |
| PSA | 20.23000 | LogP | 6.36410 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C20H40O | Boiling Point | 335.5 °C at 760 mmHg |
| Molecular Weight | 296.537 | Flash Point | 157.5 °C |
| Transport Information | N/A | Appearance | clear colourless to yellow liquid |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
3,7,11,15-Tetramethyl-2-hexadecene-1-ol;Phytol;3,7,11,15-tetramethyl-hexadec-2-en-1-ol; |
Article Data | 11 |
2-Hexadecen-1-ol,3,7,11,15-tetramethyl- Synthetic route
| 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 |
| 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 | Yield |
|---|---|
| With methyltrioxorhenium(VII); triphenylphosphine In toluene for 3h; Reflux; | A 7.4% B n/a C n/a |
| Conditions | Yield |
|---|---|
| With acetic anhydride at 96 - 97℃; dann Verseifen mit methylalkoholischer Kalilauge; |
| 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 | 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 | 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 |
| 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 |
- 7541-49-3
3,7,11,15-tetramethyl-2-hexadecen-1-ol
| 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 |
- 7541-49-3
3,7,11,15-tetramethyl-2-hexadecen-1-ol
| 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 |
2-Hexadecen-1-ol,3,7,11,15-tetramethyl- 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
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