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CAS No.: | 109-42-2 |
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Name: | BUTYL UNDECYLENATE |
Article Data: | 8 |
Molecular Structure: | |
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 |
Reported in EPA TSCA Inventory.
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 C15H28O2 and 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. |