Chemical Properties of Iso-amyl iso-butyrate (CAS 2050-01-3)

Iso-amyl iso-butyrate

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InChI
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChI Key
VFTGLSWXJMRZNB-UHFFFAOYSA-N
Formula
C9H18O2
SMILES
CC(C)CCOC(=O)C(C)C
Molecular Weight1
158.24
CAS
2050-01-3
Other Names
  • 3-Methyl-1-butyl isobutyrate
  • 3-Methylbutyl 2-methylpropanoate
  • 3-Methylbutyl isobutyrate
  • Isoamyl 2-methylpropanoate
  • Isoamyl isobutanoate
  • Isobutyric acid, isopentyl ester
  • Isopentyl alcohol, isobutyrate
  • Isopentyl isobutanoate
  • Isopentyl isobutyrate
  • iso-Amyl iso-butyrate
Sources

Physical Properties

Property Value Unit Source
Δf -213.90 kJ/mol Joback Calculated Property
Δfgas -484.45 kJ/mol Joback Calculated Property
Δfus 14.81 kJ/mol Joback Calculated Property
Δvap 44.01 kJ/mol Joback Calculated Property
logPoct/wat 2.232 Crippen Calculated Property
Pc 2450.74 kPa Joback Calculated Property
Tboil 442.95 ± 0.30 K NIST
Tboil 442.10 ± 0.50 K NIST
Tc 661.81 K Joback Calculated Property
Tfus 233.35 K Joback Calculated Property
Vc 0.551 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 323.22 J/mol×K 480.73 Joback Calculated Property
η 0.0002155 Pa×s 480.73 Joback Calculated Property
ΔvapH 47.40 kJ/mol 364.5 NIST

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
>CH- 2
-CH2- 2
>C=O (nonring) 1
-CH3 4

Similar Compounds

Propanoic acid, 2-methyl-, butyl ester. Isoamyl propionate. Butanoic acid, 2-methyl-, 3-methylbutyl ester. Propanoic acid, 2-methyl-, pentyl ester. Propanoic acid, 2-methyl-, 2-methylbutyl ester. Propanoic acid, 2-methyl-, hexyl ester. Butanoic acid, 3-methylbutyl ester. 4-methylpentyl isobutyrate. n-Butyl pivalate. Butyl 2-methylbutanoate. Propanoic acid, 2-methyl-, heptyl ester. Butanoic acid, 3-methyl-, 3-methylbutyl ester. N-Propyl iso-butyrate. Propanoic acid, 2-methyl-, octyl ester. Propanoic acid, 2-methyl-, nonyl ester.

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