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Isopropyl myristate

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Name

Isopropyl myristate

EINECS 203-751-4
CAS No. 110-27-0 Density 0.864 g/cm3
PSA 26.30000 LogP 5.63910
Solubility Miscible with alcohol. Immiscible with water and glycerol. Melting Point -5 °C
Formula C17H34O2 Boiling Point 319.9 °C at 760 mmHg
Molecular Weight 270.456 Flash Point 144.1 °C
Transport Information N/A Appearance colourless liquid of low viscosity
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 110-27-0 (Isopropyl myristate) Hazard Symbols IrritantXi
Synonyms

Bisomel;Stepan D-50;propan-2-yl tetradecanoate;Tegester;Kessco isopropyl myristate;Emerest 2314;Myristic acid, isopropyl ester;IPM-R;Plymoutm IPM;iso-Propyl Myristate;Isopropyl myristate (NF);Ja-fa IPM;1-Tridecanecarboxylic acid, isopropyl ester;Estol IPM 1512;Isopropyl tetradecanoate;Tetradecanoic acid, isopropyl ester;Tetradecanoic acid,esters,1-methylethyl ester;Estergel (TN);component of Sardo Bath Oil;Wickenol 101;Estergel;Unimate IPM;Sinnoester MIP;Kesscomir;Isomyst;Tetradecanoic acid, isopropyl;Promyr;Isopropylmyristate;Myristic acid isopropyl ester;

Article Data 15

Isopropyl myristate Synthetic route

isopropyl alcohol

isopropyl alcohol

110-27-0

Tetradecanoic acid 1-methylethyl ester

544-63-8

n-tetradecanoic acid

110-27-0

Tetradecanoic acid 1-methylethyl ester

Conditions
ConditionsYield
With cesium 12-tungstophosphate at 130℃; under 7500.75 Torr; for 2h; Reagent/catalyst; Autoclave;87.1%
67-63-0

isopropyl alcohol

112-64-1

tetradecanoyl chloride

110-27-0

Tetradecanoic acid 1-methylethyl ester

Conditions
ConditionsYield
With pyridine
94-36-0

dibenzoyl peroxide

110-27-0

Tetradecanoic acid 1-methylethyl ester

110-27-0

Tetradecanoic acid 1-methylethyl ester

638-58-4

tetradecanamide

Conditions
ConditionsYield
With ammonia; magnesium methanolate In methanol at 80℃; under 1275.13 Torr; for 24h; Inert atmosphere;99%
With magnesium nitride In methanol at 80℃; for 24h;79%
27778-35-4

(R)-2,4-Dihydroxy-3,3-dimethylbutyramide

110-27-0

Tetradecanoic acid 1-methylethyl ester

285141-00-6

(R)-2,2,5,5-Tetramethyl-1,3-dioxane-4-carboxamide

Conditions
ConditionsYield
With toluene-4-sulfonic acid In dichloromethane at 20℃;97%
110-27-0

Tetradecanoic acid 1-methylethyl ester

629-63-0

myristonitrile

Conditions
ConditionsYield
Stage #1: Tetradecanoic acid 1-methylethyl ester With diisobutylaluminium hydride In hexane; dichloromethane at -78℃; for 3h; Inert atmosphere;
Stage #2: With ammonia; iodine In tetrahydrofuran; hexane; dichloromethane; water at -78 - 20℃; Inert atmosphere;
90%
110-27-0

Tetradecanoic acid 1-methylethyl ester

544-63-8

n-tetradecanoic acid

Conditions
ConditionsYield
With thiophene; aluminum tri-bromide for 84h; Ambient temperature;87.5%
With sodium hydroxide In methanol; dichloromethane at 20℃; for 2h;

Isopropyl myristate Consensus Reports

Reported in EPA TSCA Inventory.

Isopropyl myristate Specification

The Isopropyl myristate is an organic compound with the formula C17H34O2. The IUPAC name of this chemical is propan-2-yl tetradecanoate. With the CAS registry number 110-27-0, it is also named as Tetradecanoic acid 1-methylethyl ester. The product's classification codes are Drug / Therapeutic Agent; Pharmaceutic aid [emollient]; Skin / Eye Irritant. Besides, it is colourless liquid of low viscosity, which should be stored in a closed cool and dry place. It is used in cosmetic and topical medicinal preparations where good absorption through the skin is desired. It is also used as a pesticide-free treatment against head lice which works by dissolving the wax that covers the exoskeleton of head lice, killing them by dehydration. It is also the non-aqueous component of the two-phase mouthwash, Dentyl pH, where it removes bacteria from the oral cavity.

Physical properties about Isopropyl myristate are: (1)ACD/LogP: 7.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.43; (4)ACD/LogD (pH 7.4): 7.43; (5)ACD/BCF (pH 5.5): 261982.92; (6)ACD/BCF (pH 7.4): 261982.92; (7)ACD/KOC (pH 5.5): 263011.25; (8)ACD/KOC (pH 7.4): 263011.25; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 14; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.44; (13)Molar Refractivity: 82.54 cm3; (14)Molar Volume: 313 cm3; (15)Polarizability: 32.72×10-24cm3; (16)Surface Tension: 29.6 dyne/cm; (17)Density: 0.864 g/cm3; (18)Flash Point: 144.1 °C; (19)Enthalpy of Vaporization: 56.15 kJ/mol; (20)Boiling Point: 319.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000329 mmHg at 25°C.

Preparation: this chemical can be prepared by tetradecanoic acid and propan-2-ol. This reaction will need reagent acid activated Indian bentonite and solvent toluene. The reaction time is 8 hours by heating. The yield is about 43%.



Uses of Isopropyl myristate: it can be used to produce tetradecanoic acid  at ambient temperature. It will need reagent AlBr3, tetrahydrothiophene (THT) with reaction time of 84 hours. The yield is about 87.5%.

When you are using this chemical, please be cautious about it as the following:
This chemical 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)CCCCCCCCCCCCC
(2)InChI: InChI=1/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3
(3)InChIKey: AXISYYRBXTVTFY-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3
(5)Std. InChIKey: AXISYYRBXTVTFY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral > 25mL/kg (25mL/kg)   German Offenlegungsschrift Patent Document. Vol. #2703360,
mouse LD50 oral 49700mg/kg (49700mg/kg)   Journal of the American College of Toxicology. Vol. 9(2), Pg. 247, 1990.
mouse LD50 subcutaneous > 50200mg/kg (50200mg/kg)   Journal of the American College of Toxicology. Vol. 9(2), Pg. 247, 1990.
rabbit LD50 skin 5gm/kg (5000mg/kg)   Journal of the American College of Toxicology. Vol. 9(2), Pg. 247, 1990.
rat LC inhalation > 41gm/m3/1H (41000mg/m3)   Journal of the American College of Toxicology. Vol. 11, Pg. 43, 1992.
rat LD50 intraperitoneal > 79500mg/kg (79500mg/kg)   Journal of the American College of Toxicology. Vol. 9(2), Pg. 247, 1990.
rat LDLo oral > 16gm/kg (16000mg/kg)   Journal of the American College of Toxicology. Vol. 9(2), Pg. 247, 1990.

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