Acetic acid, propyl ester

Compound Structure:

Synonyms:

Propyl acetate;109-60-4;N-PROPYL ACETATE;Acetic acid, propyl ester;Propyl ethanoate;1-Acetoxypropane;1-Propyl acetate;n-Propyl ethanoate;Octan propylu;Acetic acid n-propyl ester;Acetate de propyle normal;n-Propyl acetate

Compound ID:

NMPC-482

PubChem ID:

7997

Molecular Formula:

C5H10O2

Canonical SMILES:

CCCOC(=O)C

InChIKey:

YKYONYBAUNKHLG-UHFFFAOYSA-N

About the compound:

N-Propyl acetate, characterized by its molecular formula C5H10O2 and a molecular mass of 102.1317, is a versatile organic ester known for its clear, liquid state and a gentle, fruity scent. This compound, resulting from the combination of acetic acid and propanol, is employed as a solvent across the coatings, inks, and adhesives sectors and is valued in the flavor and fragrance industries for its appealing aroma[1]. With a moderate boiling point set at 102 °C and a density of approximately 0.888 g/mL at 20 °C, n-propyl acetate is not water-soluble but dissolves well in organic solvents. Its safety profile labels it as highly flammable, necessitating careful handling to avoid ignition risks. The main risks of exposure to this compound are through inhalation, ingestion, and contact with skin or eyes, highlighting the importance of appropriate safety precautions during its use. Despite its broad industrial applications, the flammability and possible health hazards associated with n-propyl acetate exposure underline the critical need for its careful management[2]. Propyl acetate, also known as propyl ethanoate, is an organic compound produced annually in significant quantities for use as a solvent. With an odor reminiscent of pears, it is commonly employed in fragrances and as a flavor additive. The compound is formed through the esterification of acetic acid with propan-1-ol, often using Fischer–Speier esterification with sulfuric acid as a catalyst and water produced as a byproduct.

Reference

1. NIST Chemistry WebBook, SRD 69. Available at: https://webbook.nist.gov/cgi/cbook.cgi?ID=C109604&Mask=200

2. ChemSpider. Available at: http://www.chemspider.com/Chemical-Structure.7419.html

GHS Hazard Statements

• H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

• H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	102.13 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	102.068079557 g/mol
Monoisotopic Mass	102.068079557 g/mol
Topological Polar Surface Area	26.3Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	59.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	N-propyl acetate appears as a clear colorless liquid with a pleasant odor. Flash point 58 °F. Less dense than water, Vapors are heavier than air.
Boiling Point	214.9 °F at 760 mmHg (USCG, 1999)
Melting Point	-139 °F (USCG, 1999)
Density	0.886 at 68 °F (USCG, 1999)
Solubility	Miscible with alcohols, ketones, esters, hydrocarbons, Solubility in water, g/100ml at 16 °C: 1.6 (poor)
Vapor Pressure	67.21 mmHg (USCG, 1999)

Source: PubChem

Source Species:

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