Propyl acetate

Base Information

• Chemical Name: Propyl acetate
• CAS No.: 109-60-4
• Molecular Formula: C5H10O2
• Molecular Weight: 102.133
• Hs Code.: 2915 39 00
• European Community (EC) Number: 203-686-1
• ICSC Number: 0940
• NSC Number: 72025
• UN Number: 1276
• UNII: 4AWM8C91G6
• DSSTox Substance ID: DTXSID6021901
• Nikkaji Number: J2.877K
• Wikipedia: Propyl_acetate
• Wikidata: Q415750
• Metabolomics Workbench ID: 46439
• ChEMBL ID: CHEMBL44857
• Mol file: 109-60-4.mol

Synonyms:1-propyl acetate;n-propyl acetate;propyl acetate;propyl acetate, ion (1-)

Chemical Property of Propyl acetate

Chemical Property:

• Appearance/Colour: colourless liquid with a strong odour
• Vapor Pressure: 25 mm Hg ( 20 °C)
• Melting Point: -95 °C
• Refractive Index: n20/D 1.384(lit.)
• Boiling Point: 101.4 °C at 760 mmHg
• Flash Point: 12.8 °C
• PSA: 26.30000
• Density: 0.891 g/cm³
• LogP: 0.95950
• Storage Temp.: Flammables area
• Solubility.: water: soluble
• Water Solubility.: 2g/100 mL (20 ºC)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 102.068079557
• Heavy Atom Count: 7
• Complexity: 59.1
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Propyl Acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi
• Statements: 11-36-66-67
• Safety Statements: 16-26-29-33

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCOC(=O)C
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The vapour is mildly irritating to the eyes, respiratory tract and skin. The substance may cause effects on the central nervous system. Exposure far above the OEL could cause lowering of consciousness.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.
• Description: Propyl acetate, also known as propyl ethanoate, is an organic compound with a molecular formula of C5H10O2. It is a clear and colourless liquid with with a mild fruity odor. It is highly flammable with a flash point of 14°C and a flammability rating of 3. It is highly miscible with all common organic solvents (alcohols, ketones, glycols, esters) but has only slight miscibility in water. Propyl acetate is found in apple and formed by the esterification of acetic acid and 1-propanol (known as acondensation reaction), often via Fischer–Speier esterification, with sulfuric acid as a catalyst and water produced as a byproduct. It is primarily intended as a solvent in the coatings and printing inks industries. It is widely used in fragrances and as a flavor additive due to its odor. It also acts as a good solvent for cellulose nitrate, acrylates, alkyd resins, rosin, plasticizers, waxes, oils and fats.
• Physical properties: Clear, colorless, flammable liquid with a pleasant, pear-like odor. Experimentally determined detection and recognition odor threshold concentrations were 200 μg/m3 (48 ppbv) and 600 μg/m3 (140 ppbv), respectively (Hellman and Small, 1974). An odor threshold concentration of 240 ppbv was determined by a triangular odor bag method (Nagata and Takeuchi, 1990). Cometto-Mu?iz and Cain (1991) reported an average nasal pungency threshold concentration of 17,575 ppmv.
• Uses: n-Propyl acetate is used as a solvent for cellulose derivatives, plastics, and resins; in flavors and perfumes; and in organic synthesis.

Technology Process of Propyl acetate

There total 107 articles about Propyl acetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 24.0%

propan-1-ol (71-23-8) + D-glucose (50-99-7) → formic acid (64-18-6) + propyl methanoate (110-74-7) + 1-Propyl acetate (109-60-4) + carbon dioxide (124-38-9,18923-20-1) + carbon monoxide (201230-82-2) + acetic acid (64-19-7,77671-22-8)

Guidance literature:

With H₈[PMo₇V₅O₄₀]; oxygen; In water; at 90 ℃; for 24h; under 15001.5 Torr; Autoclave;

DOI:10.1002/cctc.202100632

Reference yield:

propan-1-ol (71-23-8) + 4-nitrophenol acetate (830-03-5) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 1-Propyl acetate (109-60-4)

Guidance literature:

In pyridine; at 27 ℃; for 6h; pronase E (P_.5147); initial rate of acylation and percent conversion after 5 hr; var. solvents; other alcohols, diols, and hydroxycarbonyl compounds;

Reference yield:

methyloxirane (75-56-9,16033-71-9) → 2-methyl-[1,3]dioxane (626-68-6) + 2,2,4-trimethyl-1,3-dioxolane (1193-11-9,116944-25-3) + 2-ethyl-4-methyl-1,3-dioxolane (4359-46-0) + 2-methyl-1,3-pentanediol (149-31-5) + 1-Propyl acetate (109-60-4) + prop-2-enyl propanoate (2408-20-0) + 1,2-diacetoxypropane (623-84-7,134236-23-0) + carbon dioxide (124-38-9,18923-20-1) + 2,5-dimethyl-1,4-dioxane (15176-21-3) + acetaldehyde (75-07-0,9002-91-9) + allyl alcohol (107-18-6) + dimethylglyoxal (431-03-8) + 4-methyl-1,3-dioxolane (1072-47-5) + crotonaldehyde (123-73-9,4170-30-3)

Guidance literature:

With FeNi layered double hydroxide/graphene oxide; at 210 ℃; for 0.0277778h; Reagent/catalyst; Temperature; Wavelength; Catalytic behavior; Flow reactor; Irradiation;

DOI:10.1039/d1nj01411k

upstream raw materials:

propan-1-ol

potassium acetate

sodium acetate

Dipropyl ether

Downstream raw materials:

2,5-dipropylformate 1,4-cyclohexanedione

n-propyl acetoacetate

propene

acetic acid

Refernces

• 1、 Bartok, Mihaly,Czombos, Jozsef. "Hydroisomerization of 1,3-Dioxacycloalkanes to Esters on Platinum. The Role of Hydrogen in the Isomerization.". . p. 978 - 979. Retrieved 1981.
• 2、 Bartok, Mihaly,Czombos, Jozsef. "Isomerization and Hydrogenolysis of 1,3-Dioxacycloalkanes on Metal Catalysts". . p. 106 - 108. Retrieved 1981.
• 3、 Xiao, Gao,Zhou, Jianfei,Huang, Xin,Liao, Xuepin,Shi, Bi. "Facile synthesis of mesoporous sulfated Ce/TiO2 nanofiber solid superacid with nanocrystalline frameworks by using collagen fibers as a biotemplate and its application in esterification". . p. 4010 - 4019. Retrieved 2014.
• 4、 Huang, Yuan-Sheng,Sundmacher, Kai. "Kinetics study of propyl acetate synthesis reaction catalyzed by amberlyst 15". . p. 245 - 253. Retrieved 2007.
• 5、 Nefedov et al.. "-". . . Retrieved 1977.
• 6、 Terblans, Yvette M.,Huyser, Johannes J.,Huyser, Michelle,Green, Michael J.,Young, Desmond A.,Sibiya, Mike S.. "Aluminium triflate as catalyst for epoxide ring-opening and esterification reactions - Mechanistic aspects". . p. 854 - 861. Retrieved 2005.
• 7、 Hino, Makoto,Arata, Kazushi. "SYNTHESIS OF ESTERS FROM ACETIC ACID WITH METHANOL, ETHANOL, PROPANOL, BUTANOL, AND ISOBUTYL ALCOHOL CATALYZED BY SOLID SUPERACID". . p. 1671 - 1672. Retrieved 1981.
• 8、 Li, Ming,Hu, Yufei,Li, Gongke. "A study on the cataluminescence of propylene oxide on FeNi layered double hydroxides/graphene oxide". . p. 11823 - 11830. Retrieved 2021/07/11.