propyl ethanoate infrared spectrum, mass spectrum, 1H NMR spectrum, 13C NMR spectra, molecular spectroscopy of propyl ethanoate, Doc Brown's advanced level chemistry notes

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Advanced Organic Pre-university/College Chemistry: Brief notes on spectra of propyl ethanoate

Brief advanced level chemistry notes about the spectroscopy of propyl ethanoate (n-propyl acetate)

[Author © Dr Phil Brown PhD: Doc Brown's advanced level organic chemistry exam revision notes suitable for students of UK A level chemistry courses & US K12 grade 11, grade 12 and AP honors chemistry courses: Molecular spectroscopy of propyl ethanoate (propyl acetate) [spectra page updated April 3rd 2026 *]

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The molecular structure of propyl ethanoate (n-propyl acetate)

(an ester made from propan-1-ol and ethanoic acid)

Molecular formula: C₅H₁₀O₂

Molecular mass M_r: 102.1

Molecular structure: CH₃COOCH₂CH₂CH₃, structural formula of propyl ethanoate

and skeletal formula

Structure and naming of carboxylic acids and derivatives

INDEX of all revision notes on carboxylic acids and derivatives
Examples of other isomers of molecular formula C₅H₁₀O₂

IR spectra: The infrared spectrum of propyl ethanoate (n-propyl acetate)

or (liquid film)

Prominent diagnostic wavenumber peaks for propyl ethanoate

C=O stretching vibration peak at ~1745 cm^-1, quite a sharp strong carbonyl peak, observed in the infrared spectra of saturated esters.

C-O stretching vibration ~1238 cm^-1, quite a strong broad peak, for propanoate esters.

Data source https://sdbs.db.aist.go.jp/SearchInformation.aspx

Mass spectrometry: The mass spectrum of propyl ethanoate (n-propyl acetate)

CH₃COOCH₂CH₂CH₃

Molecular ion: m/z 102 ion [C₅H₁₀O₂]⁺ doesn't seem to show up?

Base peak ion: m/z 43 ion, the most abundant fragment ion

It could be [CH₃C=O]⁺ = 43.0183 or alkyl [C₃H₇]⁺ = 43.0546

Both can result from a C-O bond fission

Other prominent fragment ions in the mass spectrum of propyl ethanoate:

m/z 61 ion [C₂H₅O₂]⁺ = 61.0288

and m/z 73 ion [C₃H₅O₂]⁺ from loss of ethyl group from the alkyl end of the ester molecule.

Database of accurate m/z values and possible ions formed in mass spectrometry

Data source https://sdbs.db.aist.go.jp/SearchInformation.aspx

1H NMR spectroscopy: The ¹H NMR spectrum of propyl ethanoate (in CDCl₃ solvent)

CH₃COOCH₂CH₂CH₃

You would expect four ¹H NMR signals for four different proton chemical environments.

(Colour coded in the diagram for propyl ethanoate above, from L to R)

¹H δ values: 2.05 (singlet), 4.02 (triplet), 1.65 (sextet), 0.95 (triplet) ppm respectively

You would expect an integrated proton ration of 3 : 2 : 2 : 3 respectively

There is no symmetry in the molecule to reduce the number of chemical environment 1H signals.

Data source https://sdbs.db.aist.go.jp/SearchInformation.aspx

13C NMR spectroscopy: The 13C NMR spectrum of propyl ethanoate (in CDCl₃ solvent)

CH₃COOCH₂CH₂CH₃

You would expect five ¹³C NMR signals for five different carbon chemical environments and so five different ¹³C NMR chemical shift values.

(Colour coded in the diagram for propyl ethanoate above, from L to R)

¹³C δ values: 20.9, 171.1, 66.1, 22.1, 10.4 ppm respectively

(Colour coded in the diagram for propyl ethanoate above)

There is no symmetry in the propyl ethanoate molecule to reduce the number of chemical environment 13C signals.

Data source https://sdbs.db.aist.go.jp/SearchInformation.aspx

Links associated with spectroscopy and organic chemistry (pre-university/college level)

INTRODUCTION to spectroscopy - interaction of electromagnetic radiation with matter

INDEX of mass spectrometry notes: Introduction and mass spectra index

INDEX of infrared spectroscopy notes: Introduction and infrared spectra index

INDEX of ¹H NMR spectroscopy notes: Introduction and ¹H NMR spectra index

INDEX of ¹³C NMR spectroscopy notes: Introduction and ¹³C NMR spectra index

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Index of advanced organic chemistry revision notes (pre-university/college level)

All My Advanced Pre-University Organic Chemistry Notes

The chemistry of alkanes and the petrochemical industry

The chemistry of alkenes

The chemistry of organic halogen compounds

The chemistry of alcohols (mention of ethers)

The chemistry of aldehydes and ketones

The chemistry of carboxylic acids and derivatives

The chemistry of organo-nitrogen compounds

The chemistry of aromatic compounds

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