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Propanoic acid,2-methyl-, 3,7-dimethyl-6-octen-1-yl ester

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Name

Propanoic acid,2-methyl-, 3,7-dimethyl-6-octen-1-yl ester

EINECS 202-616-7
CAS No. 97-89-2 Density 0.879 g/cm3
PSA 26.30000 LogP 3.95820
Solubility miscible with alcohol, ether, chloroform and most of the non-volatile oil, and almost insoluble in water Melting Point -22.4°C (estimate)
Formula C14H26O2 Boiling Point 289.8 °C at 760 mmHg
Molecular Weight 226.359 Flash Point 89.7 °C
Transport Information N/A Appearance Colorless liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 97-89-2 (CITRONELLYL ISOBUTYRATE) Hazard Symbols N/A
Synonyms

Isobutyricacid, 3,7-dimethyl-6-octenyl ester (8CI);Isobutyric acid, ester withcitronellol (6CI);Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester(9CI);2,6-Dimethyl-2-octen-8-yl isobutyrate;Citronellyl isobutyrate;NSC46148;

Article Data 1

Propanoic acid,2-methyl-, 3,7-dimethyl-6-octen-1-yl ester Specification

The systematic name of Propanoic acid,2-methyl-, 3,7-dimethyl-6-octen-1-yl ester is 3,7-dimethyloct-6-en-1-yl 2-methylpropanoate. With the CAS registry number 97-89-2, it is also named as Isobutyric acid, 3,7-dimethyl-6-octenyl ester (8CI). The product's categories are Alphabetical Listings; C-D; Flavors and Fragrances. It is colorless liquid which is miscible with alcohol, ether, chloroform and most of the non-volatile oil, and almost insoluble in water. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.16; (4)ACD/LogD (pH 7.4): 5.16; (5)ACD/BCF (pH 5.5): 4886.15; (6)ACD/BCF (pH 7.4): 4886.15; (7)ACD/KOC (pH 5.5): 15210.91; (8)ACD/KOC (pH 7.4): 15210.91; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 68.5 cm3; (15)Molar Volume: 257.2 cm3; (16)Polarizability: 27.15×10-24 cm3; (17)Surface Tension: 28 dyne/cm; (18)Density: 0.879 g/cm3; (19)Flash Point: 89.7 °C; (20)Enthalpy of Vaporization: 52.92 kJ/mol; (21)Boiling Point: 289.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00215 mmHg at 25°C.

Preparation and Uses of Propanoic acid,2-methyl-, 3,7-dimethyl-6-octen-1-yl ester: It can be obtained by azeotropic esterification of citronellol and isobutyric acid at the presence of isobutyricanhydride. This chemical is spice which is mainly used for the preparation of raspberry, grape and other fruit-type flavors.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCCC(CC/C=C(\C)C)C)C(C)C
2. InChI:InChI=1/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 
3. InChIKey:ZGPPERKMXSGYRK-UHFFFAOYAX
4. Std. 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 
5. Std. InChIKey:ZGPPERKMXSGYRK-UHFFFAOYSA-N

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