CAS No.97-89-2,CITRONELLYL ISOBUTYRATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	97-89-2
Name:	CITRONELLYL ISOBUTYRATE
Article Data:	1

Formula:	C₁₄H₂₆O₂
Molecular Weight:	226.359
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;
EINECS:	202-616-7
Density:	0.879 g/cm³
Melting Point:	-22.4°C (estimate)
Boiling Point:	289.8 °C at 760 mmHg
Flash Point:	89.7 °C
Solubility:	miscible with alcohol, ether, chloroform and most of the non-volatile oil, and almost insoluble in water
Appearance:	Colorless liquid
PSA:	26.30000
LogP:	3.95820

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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