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Name |
Isopropyl palmitate |
EINECS | 205-571-1 |
CAS No. | 142-91-6 | Density | 0.862 g/cm3 |
PSA | 26.30000 | LogP | 6.41930 |
Solubility | Not miscible or difficult to mix with water. | Melting Point |
11-13 °C(lit.) |
Formula | C19H38O2 | Boiling Point | 340.7 °C at 760 mmHg |
Molecular Weight | 298.51 | Flash Point | 162.2 °C |
Transport Information | N/A | Appearance | Clear liquid |
Safety | 26-36 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Isopal;Isopalm;Isopropyl hexadecanoate;Propal;Palmiticacid, isopropyl ester (6CI,7CI,8CI);1-Methylethyl hexadecanoate; |
Article Data | 22 |
Conditions | Yield |
---|---|
With perchloric acid at 100℃; for 4h; Esterification; | 99.74% |
With alumina methanesulfonic acid at 120℃; for 0.333333h; Microwave irradiation; | 97% |
With toluene-4-sulfonic acid at 60℃; for 72h; | 89.3% |
1-hexadecylcarboxylic acid
isopropyl alcohol
A
palmitic acid isopropyl ester
B
water
Conditions | Yield |
---|---|
at 140℃; under 3825.38 Torr; | A 64% B 0.06% |
at 98℃; under 759.826 Torr; | A 14.04% B 0.83% |
Conditions | Yield |
---|---|
With pyridine | |
In pyridine | |
at 20℃; for 2h; | |
With triethylamine In dichloromethane at 0 - 4℃; for 2h; | 0.9% |
Hexadecanoic acid 2-(toluene-4-sulfonyloxy)-1-(toluene-4-sulfonyloxymethyl)-ethyl ester
palmitic acid isopropyl ester
Conditions | Yield |
---|---|
With sodium tetrahydroborate |
isopropyl oleate
hexadecanoic acid methyl ester
A
Methyl oleate
B
palmitic acid isopropyl ester
Conditions | Yield |
---|---|
With sodium methylate In hexane at 60℃; for 0.0166667h; Product distribution; |
2-palmitoylglycerol
palmitic acid isopropyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: Py 2: NaBH4 View Scheme |
2-O-palmitoyl-1,3-O-benzylideneglycerol
palmitic acid isopropyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: H3BO3, B(OEt)3 2: Py 3: NaBH4 View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: iodine / acetonitrile / 0.17 h / Inert atmosphere 2.1: zinc trifluoromethanesulfonate / acetonitrile / 0.5 h / 60 °C / Inert atmosphere 2.2: 5 h / 60 °C / Inert atmosphere View Scheme |
Conditions | Yield |
---|---|
Stage #1: C34H46O2P(1+)*I(1-) With zinc trifluoromethanesulfonate In acetonitrile at 60℃; for 0.5h; Inert atmosphere; Stage #2: C27H22O3P(1+)*I(1-) In acetonitrile at 60℃; for 5h; Inert atmosphere; | 45 mg |
Conditions | Yield |
---|---|
With lithium cyclohexylisopropylamide In tetrahydrofuran at -60℃; | 100% |
The Isopropyl palmitate with CAS registry number of 142-91-6 is also called Hexadecanoicacid,1-methylethyl ester. Its EINECS registry number is 205-571-1. The IUPAC name is propan-2-yl hexadecanoate. In addition, the molecular formula is C19H38O2 and the molecular weight is 298.50. It belongs to the classes of Hair Care and Skin Care.
Physical properties about this chemical are: (1)ACD/LogP: 8.50; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.49; (4)ACD/LogD (pH 7.4): 8.49; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 995595.94; (8)ACD/KOC (pH 7.4): 995595.94; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 16; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.443; (13)Molar Refractivity: 91.8 cm3; (14)Molar Volume: 346 cm3; (15)Polarizability: 36.39 ×10-24cm3; (16)Surface Tension: 30 dyne/cm; (17)Density: 0.862 g/cm3; (18)Flash Point: 162.2 °C; (19)Enthalpy of Vaporization: 58.43 kJ/mol; (20)Boiling Point: 340.7 °C at 760 mmHg; (21)Vapour Pressure: 8.44E-05 mmHg at 25°C.
Preparation of Isopropyl palmitate: it can be prepared by hexadecanoic acid and isopropanol. Add hexadecanoic acid and isopropanol into the reactor at first. Then add the amount of catalyst sulfuric acid into the mixture and reflux for 10 hours with stirring. After the reaction, steam out the excess isopropyl alcohol and water. Via a series of cooling, neutralization by 5% Na2CO3 aqueous solution, separation and decompression dehydration you can get the desired product.
Uses of Isopropyl palmitate: it can be used as emollients, carrier of the oils and fats, solvent and flavor solubilizer. In addition, it can react with (S)-menthyl-p-toluenesulfinate to get isopropyl (R&Se). This reaction will need reagent LiN(i-Pr)C6H11 and solvent tetrahydrofuran. The yield is about 100% at reaction temperature of -60 °C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)C)CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3
(3)InChIKey: XUGNVMKQXJXZCD-UHFFFAOYAX
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | National Technical Information Service. Vol. AD277-689, | |
rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 727, 1982. | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 727, 1982. |