3D Mol Similar

Isopropyl palmitate

Iupac Name：propan-2-yl hexadecanoate

CAS No.: 142-91-6

Molecular Weight：298.511

Modify Date.: 2022-11-11 00:34

Introduction: Widely used in pharmaceutical industry and cosmetic industry View more+

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1. Names and Identifiers

1.1 Name: Isopropyl palmitate
1.2 Synonyms: EINECS 205-571-1 Hexadecanoic acid 1-methylethyl ester Hexadecanoic acid, 1-methylethyl ester Isopropyl hexadecanoate kesscoipp kesscoisopropylpalmitate Lexol IPP Liponate IPP MFCD00008993 nikkolipp Palmitic acid esters Palmitic Acid Isopropyl Ester Plymouth ipp plymouthipp propan-2-yl hexadecanoate

1.3 CAS No.: 142-91-6

1.4 CID: 8907

1.5 EINECS(EC#): 205-571-1

1.6 Molecular Formula: C19H38O2 (isomer)

1.7 Inchi: InChI=1S/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

1.8 InChkey: XUGNVMKQXJXZCD-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCCCCCCCCCC(=O)OC(C)C

1.10 Isomers Smiles: CCCCCCCCCCCCCCCC(=O)OC(C)C

2. Properties

2.1 Density: 0.852

2.1 Melting point: 11-13℃

2.1 Boiling point: 340.7 °C at 760 mmHg

2.1 Refractive index: 1.438

2.1 Flash Point: >110℃

2.1 Precise Quality: 298.28700

2.1 PSA: 26.30000

2.1 logP: 6.41930

2.1 Solubility: <0.001g/l

2.2 Appearance: Clear liquid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Clear colorless liquid

2.5 Color/Form: Colorless liquid

2.6 Decomposition: When heated to decomposition it emits acrid smoke and fumes.

2.7 Odor: Almost odorless

2.8 Physical: Liquid

2.9 Water Solubility: Insoluble

2.10 Spectral Properties: Index of refraction: 1.4364 @ 25 deg C/D

2.11 Stability: Stable.

2.12 StorageTemp: Keep tightly closed in a cool place in a tightly closed container.

3. Use and Manufacturing

3.1 Definition: ChEBI: A fatty acid ester obtained by the formal condensation of carboxy group of palmitic acid with propan-2-ol. Metabolite observed in cancer metabolism.

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 691 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 682 of 691 companies. For more detailed information, please visit ECHA C&L website

Of the 3 notification(s) provided by 9 of 691 companies with hazard statement code(s):

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (66.67%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362

3.3 Methods of Manufacturing: REACTION OF PALMITIC ACID; AND ISOPROPYL ALCOHOL; IN THE PRESENCE OF AN ACID CATALYST

3.4 Produe Method: Isopropyl palmitate is prepared by the reaction of palmitic acid withpropan-2-ol in the presence of an acid catalyst. A high-puritymaterial is also commercially available, which is produced byenzymatic esterification at low temperatures.

3.5 Usage: Pharmaceutic aid (vehicle, oleaginous).

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.2 RIDADR: 170Kgs

4.2 FirePotential: COMBUSTIBLE.

4.3 WGK Germany: -

4.3 RTECS: RT4900000

4.3 Protective Equipment and Clothing: A human skin irritant.

4.4 Reactivities and Incompatibilities: Incompatible with nitrates. /Esters/

4.5 Skin, Eye, and Respiratory Irritations: A human skin irritant.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

142-91-6Total: 8 Synthesis Route

57-10-3 235 Suppliers

142-91-6 186 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 78, # 6 p. 2386 - 2396
Yield: null

56599-87-2

142-91-6 186 Suppliers

Literatures:
Australian Journal of Chemistry, , vol. 30, p. 2487 - 2492
Yield: null

23470-00-0 14 Suppliers

142-91-6 186 Suppliers

Literatures:
Australian Journal of Chemistry, , vol. 30, p. 2487 - 2492
Yield: null

View all

8. Precursor and Product

precursor:

56599-87-2

67-63-0

112-67-4

23470-00-0

57-10-3

65266-83-3

17364-07-7

112-39-0

9. Other Information

9.0 Usage: Isopropyl palmitate is used to formulate and evaluate the suitability of pluronic lecithin organogels containing flurbiprofen for topical application and to characterize microemulsion systems of isopropyl palmitate, water and 2:1 Brij 97, and 1-butanol by different experimental techniques.

10. Computational chemical data

Molecular Weight: 298.511g/mol
Molecular Formula: C₁₉H₃₈O₂
Compound Is Canonicalized: True
XLogP3-AA: 8.2
Exact Mass: 298.287180451
Monoisotopic Mass: 298.287180451
Complexity: 224
Rotatable Bond Count: 16
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 21
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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