chempirical

Isopropyl acetate

C5H10O2CAS 108-21-4102.13 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C5H10O2
Molar mass
102.13 g/mol
Exact mass
102.0681 Da
Density
0.8718 g/mL (at 20 °C)
Melting point
−73.4 °C
Boiling point
88.6 °C
Flash point
2 °C (closed cup)
Water solubility
310 g/L (20 °C)
logP
0.96Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 607-024-00-6[2]), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
108-21-4
SMILES
CC(=O)OC(C)C
InChIKey
JMMWKPVZQRWMSS-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names
  • Acetic acid, 1-methylethyl ester
  • Acetic acid, isopropyl ester
  • 2-Propyl acetate
  • 2-Acetoxypropane
  • Isopropyl ethanoate
  • 1-Methylethyl acetate
  • NSC 9295

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 108-21-4. Each row opens the sheet with its composition and PDF.

Open in the SDS library

Work with Isopropyl acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3-Diacetoxybutane1114-92-762 % similar 1-Bromoethyl acetate40258-78-454 % similar Diisopropyl carbonate6482-34-452 % similar Acetoin acetate4906-24-552 % similar sec-Butyl acetate105-46-450 % similar 4-Methyl-2-pentyl acetate108-84-948 % similar (S)-(-)-2-Acetoxypropionyl chloride36394-75-948 % similar (2S)-2-(Acetyloxy)propanoic acid6034-46-448 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl propionate105-37-3 5-Hydroxy-2-pentanone1071-73-4 Valeric acid109-52-4 Propyl acetate109-60-4 Ethylene glycol monoallyl ether111-45-5 4-Methyl-1,3-dioxane1120-97-4 3-Hydroxy-3-methyl-2-butanone115-22-0 2-Methylbutanoic acid116-53-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia