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The Isobutyl acrylate with CAS registry number of 106-63-8 is also known as 2-Propenoic acid, 2-methylpropyl ester. The IUPAC name is 2-Methylpropyl prop-2-enoate. It belongs to product categories of C6 to C7; Carbonyl Compounds; Esters; AcrylateCarbonyl Compounds; Acrylic Monomers; Monomers. Its EINECS registry number is 203-417-8. In addition, the formula is C7H12O2 and the molecular weight is 128.17. This chemical is a colorless liquid that slightly soluble in water and may cause damage to health. It should be sealed in ventilated, cool place away from fire, heat without light and avoid contact with oxide, acid and alkali exposure. What's more, this chemical can be used as intermediate in organic synthesis.
Physical properties about Isobutyl acrylate are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.84; (6)ACD/BCF (pH 7.4): 27.84; (7)ACD/KOC (pH 5.5): 376.41; (8)ACD/KOC (pH 7.4): 376.41; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.416; (12)Molar Refractivity: 35.93 cm3; (13)Molar Volume: 143 cm3; (14)Surface Tension: 25.6 dyne/cm; (15)Density: 0.896 g/cm3; (16)Flash Point: 34.5 °C; (17)Enthalpy of Vaporization: 36.96 kJ/mol; (18)Boiling Point: 132 °C at 760 mmHg; (19)Vapour Pressure: 9.04 mmHg at 25 °C.
Uses of Isobutyl acrylate: it is used to produce 4,5-dihydro-isoxazole-3,5-dicarboxylic acid 5-isobutyl ester 3-methyl ester by reaction with nitro-malonic acid dimethyl ester. The reaction occurs with solvent 1,3,5-trimethyl-benzene at the temperature of 160-170 °C for 20 hours. The yield is about 92%.
When you are using this chemical, please be cautious about it. As a chemical, it is flammable and irritating to skin that may cause sensitisation by skin contact. Besides, it is harmful by inhalation and in contact with skin. During using it, wear suitable gloves and avoid contact with skin. What's more, keep container in a well-ventilated place.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)COC(=O)C=C
2. InChI: InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3
3. InChIKey: CFVWNXQPGQOHRJ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 760mg/kg (760mg/kg) | Journal of Dental Research. Vol. 51, Pg. 526, 1972. | |
mouse | LD50 | oral | 6106mg/kg (6106mg/kg) | Toxicology Letters. Vol. 11, Pg. 125, 1982. | |
rabbit | LD50 | skin | 891uL/kg (0.891mL/kg) | LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH | National Technical Information Service. Vol. OTS0535072, |
rat | LC50 | inhalation | 2000ppm/4H (2000ppm) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0535072, |
rat | LD50 | intraperitoneal | 654mg/kg (654mg/kg) | Archives des Maladies Professionnelles de Medecine du Travail et de Securite Sociale. Vol. 36, Pg. 58, 1975. | |
rat | LD50 | oral | 7070uL/kg (7.07mL/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. |