CAS No.109-15-9,OCTYL ISOBUTYRATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	109-15-9
Name:	OCTYL ISOBUTYRATE
Article Data:	7

Formula:	C₁₂H₂₄O₂
Molecular Weight:	200.321
Synonyms:	Isobutyricacid, octyl ester (6CI,7CI,8CI);Caprylyl isobutyrate;ENT 24265;NSC 72024;Octyl 2-methylpropanoate;Octyl isobutyrate;n-Octyl 2-methylpropanoate;n-Octyl isobutyrate;
EINECS:	203-651-0
Density:	0.869 g/cm³
Melting Point:	-56°C (estimate)
Boiling Point:	231.9 °C at 760 mmHg
Flash Point:	94 °C
Solubility:	colourless to pale yellow liquid/refreshing, herbaceous odour
Appearance:	colorless to pale yellow clear liquid
PSA:	26.30000
LogP:	3.54610

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Specification

This chemical is called Propanoic acid,2-methyl-, octyl ester, and its systematic name is Octyl 2-methylpropanoate. With the molecular formula of C₁₂H₂₄O₂, its molecular weight is 200.32. The CAS registry number of the chemical is 109-15-9. Additionally, its product categories are Alphabetical Listings; Flavors and Fragrances; O-P.

Other characteristics of Propanoic acid,2-methyl-, octyl ester can be summarised as followings: (1)ACD/LogP: 4.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.78; (4)ACD/LogD (pH 7.4): 4.78; (5)ACD/BCF (pH 5.5): 2506.93; (6)ACD/BCF (pH 7.4): 2506.93; (7)ACD/KOC (pH 5.5): 9434.14; (8)ACD/KOC (pH 7.4): 9434.14; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 59.37 cm³; (15)Molar Volume: 230.4 cm³; (16)Polarizability: 23.53×10^-24cm³; (17)Surface Tension: 28.3 dyne/cm; (18)Density: 0.869 g/cm³; (19)Flash Point: 94 °C; (20)Enthalpy of Vaporization: 46.85 kJ/mol; (21)Boiling Point: 231.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0609 mmHg at 25°C.

Production method of this chemical: The Propanoic acid,2-methyl-, octyl ester could be obtained by the reactant of 2-Methyl-oxirane-2-carboxylic acid octyl ester. This reaction needs the reagents of SmI₂, HMPA, DMAE, and the solvent of Tetrahydrofuran. The yield is 62 %. In addition, this reaction should be taken at the ambient temperature.

The Propanoic acid,2-methyl-, octyl ester could be obtained by the reactant of 2-Methyl-oxirane-2-carboxylic acid octyl ester

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCCCCCCC)C(C)C
2.InChI: InChI=1/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
3.InChIKey: PQCYCHFQWMNQRJ-UHFFFAOYAF
4.Std. InChI: InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
5.Std. InChIKey: PQCYCHFQWMNQRJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 13, Pg. 893, 1975.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 13, Pg. 893, 1975.