Chemical Properties of Citronellyl isobutyrate (CAS 97-89-2)

Citronellyl isobutyrate

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InChI
InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
InChI Key
ZGPPERKMXSGYRK-UHFFFAOYSA-N
Formula
C14H26O2
SMILES
CC(C)=CCCC(C)CCOC(=O)C(C)C
Molecular Weight1
226.35
CAS
97-89-2
Other Names
  • 3,7-dimethyloct-6-enyl isobutyrate
  • Citronellyl isobutanoate
  • Isobutyric acid, 3,7-dimethyl-6-octenyl ester
  • Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester
Sources

Physical Properties

Property Value Unit Source
Δf -100.13 kJ/mol Joback Calculated Property
Δfgas -480.22 kJ/mol Joback Calculated Property
Δfus 26.65 kJ/mol Joback Calculated Property
Δvap 55.18 kJ/mol Joback Calculated Property
logPoct/wat 3.96 Crippen Calculated Property
Pc 1675.53 kPa Joback Calculated Property
Tboil 599.17 K Joback Calculated Property
Tc 781.65 K Joback Calculated Property
Tfus 270.66 K Joback Calculated Property
Vc 0.81 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 547.91 J/mol×K 599.17 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 2
-O- (nonring) 1
=C< 1
>C=O (nonring) 1
-CH2- 4
=CH- 1
-CH3 5

Similar Compounds

6-Octen-1-ol, 3,7-dimethyl-, propanoate. Butanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester. Citronellyl butyrate. Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester. Citronellyl acetate. Citronellyl valerate. 3,7-Dimethyl-6-nonen-1-ol acetate. Citronellyl hexanoate. 3,7-dimethyloct-6-enyl 4-methylvalerate. Adipic acid, .beta.-citronellyl isobutyl ester. Adipic acid, .beta.-citronellyl pentyl ester. Adipic acid, .beta.-citronellyl propyl ester. Adipic acid, .beta.-citronellyl hexyl ester. Adipic acid, .beta.-citronellyl butyl ester. Adipic acid, di(.beta.-citronellyl) ester.

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