CAS No.109-42-2,BUTYL UNDECYLENATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	109-42-2
Name:	BUTYL UNDECYLENATE
Article Data:	8

Formula:	C₁₅H₂₈O₂
Molecular Weight:	240.386
Synonyms:	Butyl10-undecenoate;Butyl 10-undecylenate;NSC 2395;
EINECS:	203-670-4
Density:	0.875 g/cm³
Melting Point:	1.3°C (estimate)
Boiling Point:	301.7 ºC at 760 mmHg
Flash Point:	128 ºC
Appearance:	colourless to pale yellow liquid
PSA:	26.30000
LogP:	4.63650

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Butyl 10-undecylenate is butyl undec-10-enoate. With the CAS registry number 109-42-2, it is also named as 10-Undecenoic acid, butyl ester. The product's categories are A-B; Alphabetical Listings; Flavors and Fragrances. Besides, it is colourless to pale yellow liquid, which should be stored in ventilated and dry warehouse at low temperature. In addition, its molecular formula is C₁₅H₂₈O₂and molecular weight is 240.38.

The other characteristics of this product can be summarized as: (1)EINECS: 203-670-4; (2)ACD/LogP: 6.04; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 6.04; (5)ACD/LogD (pH 7.4): 6.04; (6)ACD/BCF (pH 5.5): 23057.77; (7)ACD/BCF (pH 7.4): 23057.77; (8)ACD/KOC (pH 5.5): 46183.86; (9)ACD/KOC (pH 7.4): 46183.86; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 13; (13)Polar Surface Area: 26.3 Å²; (14)Index of Refraction: 1.444; (15)Molar Refractivity: 73.04 cm³; (16)Molar Volume: 274.7 cm³; (17)Polarizability: 28.95×10^-24cm³; (18)Surface Tension: 29.9 dyne/cm; (19)Density: 0.875 g/cm³; (20)Flash Point: 128 °C; (21)Enthalpy of Vaporization: 54.19 kJ/mol; (22)Boiling Point: 301.7 °C at 760 mmHg; (23)Vapour Pressure: 0.00104 mmHg at 25 °C.

Preparation of Butyl 10-undecylenate: this chemical can be prepared by Butan-1-ol and Undec-10-enoic acid methyl ester.

This reaction needs Iodine by heating for 20 hours. The yield is 92 %.

Uses of Butyl 10-undecylenate: this chemical is used as flavors. Moreover, it can react with Ethylmagnesium bromide to get 1-(9-Decenyl)-1-cyclopropanol.

This reaction needs Tributyl vanadate and Diethyl ether. The yield is 41 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCCCC)CCCCCCCC\C=C
(2)InChI: InChI=1/C15H28O2/c1-3-5-7-8-9-10-11-12-13-15(16)17-14-6-4-2/h3H,1,4-14H2,2H3
(3)InChIKey: GRAORJFMGCQWRN-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C15H28O2/c1-3-5-7-8-9-10-11-12-13-15(16)17-14-6-4-2/h3H,1,4-14H2,2H3
(5)Std. InChIKey: GRAORJFMGCQWRN-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. 17, Pg. 729, 1979.
rat	LD50	oral	5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 17, Pg. 729, 1979.