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Isopropyl palmitate structure
Isopropyl palmitate structure

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+
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

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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