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CAS No.: | 541-47-9 |
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Name: | 3,3-Dimethylacrylic acid |
Article Data: | 154 |
Molecular Structure: | |
Formula: | C5H8O2 |
Molecular Weight: | 100.117 |
Synonyms: | 3-Methylbut-2-enoic acid;3-Methyl-2-butenoic acid;3-Methylcrotonic acid;Senecioic acid;beta,beta-Dimethylacrylic acid;beta-Methylcrotonic acid;Crotonic acid, 3-methyl-; |
EINECS: | 208-782-7 |
Density: | 1.01 g/cm3 |
Melting Point: | 65-70 °C(lit.) |
Boiling Point: | 194.5 °C at 760 mmHg |
Flash Point: | 96 °C |
Solubility: | Soluble in most organic solvents |
Appearance: | White prism-shape crystals |
Hazard Symbols: | Xi,C |
Risk Codes: | 37/38-41-34 |
Safety: | 26-36/37/39-45-27 |
Transport Information: | UN 3261 |
PSA: | 37.30000 |
LogP: | 1.03720 |
3-Methylbutenoic acid
Conditions | Yield |
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In various solvent(s) for 0.0166667h; Irradiation; | 99% |
Conditions | Yield |
---|---|
With 4H3N*4H(1+)*CuMo6O18(OH)6(4-); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 12h; | 98% |
With copper acetylacetonate; oxygen; sodium hydroxide; 1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene In water at 50℃; under 760.051 Torr; for 12h; Sealed tube; | 91% |
With Iron(III) nitrate nonahydrate; oxygen; sodium 2,2,2-trifluoroacetate In ethyl acetate at 25℃; under 760.051 Torr; for 16h; | 38% |
Conditions | Yield |
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Stage #1: methylmagnesium bromide With zinc dibromide In diethyl ether at 25℃; Stage #2: (Z)-3-iodobut-2-enoic acid; dichloro bis(acetonitrile) palladium(II) In tetrahydrofuran; diethyl ether; N,N-dimethyl-formamide at 25℃; for 12h; | 95% |
Conditions | Yield |
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1,4-di(diphenylphosphino)-butane; bis(dibenzylideneacetone)-palladium(0) In 1,2-dimethoxyethane at 190℃; under 30400 Torr; for 48h; | 92% |
Conditions | Yield |
---|---|
With potassium phosphate; carbon dioxide; CrH6Mo6O24(3-)*3H3N*3H(1+) In dimethyl sulfoxide at 80℃; under 750.075 Torr; for 24h; Green chemistry; | 89% |
Multi-step reaction with 2 steps 1: 1-hydroxy-1,2-benziodoxole-3(1H)-one-1-oxide / dimethylsulfoxide / 16 h / 20 °C 2: NaOH; H2O / dimethylsulfoxide View Scheme |
Conditions | Yield |
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With 2,2,6,6-tetramethyl-piperidine-N-oxyl; sodium acetate; 4,7-di-(NaSO3Ph)-[1.10]phenanthroline-Pd(OAc)2 In water at 100℃; under 22502.3 Torr; for 10h; pH=6.5 - 11.5; | A n/a B 88% |
With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen; titanium(IV) oxide In benzotrifluoride under 750.075 Torr; for 8h; Irradiation; | |
With oxygen In water at 20℃; under 760.051 Torr; for 336h; pH=6.5 - 7; |
Conditions | Yield |
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With sodium hypochlorite In chloroform; water | 80% |
Conditions | Yield |
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With toluene-4-sulfonic acid at 100 - 110℃; for 1h; | 76% |
With sulfuric acid | |
With sulfuric acid durch Destillation; |
Conditions | Yield |
---|---|
With (2,2'-bipyridine)nickel(II) dibromide; tetrabutylammonium tetrafluoroborate In N,N-dimethyl-formamide at -10℃; electrolysis with 3 F/mol at 10 mA/cm2; Pt cathode; Mg anode; | 64% |
With tetrabutylammonium tetrafluoroborate; (2,2'-bipyridine)nickel(II) dibromide In N,N-dimethyl-formamide at -10℃; Product distribution; electrolysis with 3 F/mol at 10 mA/cm2; Pt cathode, Mg anode; without/with catalyst; | 64% |
Conditions | Yield |
---|---|
With bis-[(trifluoroacetoxy)iodo]benzene In chloroform at -40 - 20℃; | A 57% B n/a |
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The 2-Butenoic acid,3-methyl-, with the CAS registry number 541-47-9, is also known as Senecioic acid. It belongs to the product category of Organic acids. Its EINECS number is 208-782-7. This chemical's molecular formula is C5H8O2 and molecular weight is 100.12. What's more, its systematic name is 3-methylbut-2-enoic acid. Its classification code is Skin / Eye Irritant. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire. It exists in flue-cured tobacco and flue gas. It is used as organic intermediates.
Physical properties of 2-Butenoic acid,3-methyl- are: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.08; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 19.45; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 90.18 cm3; (15)Molar Volume: 277.1 cm3; (16)Polarizability: 35.75×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.069 g/cm3; (19)Flash Point: 236.6 °C; (20)Enthalpy of Vaporization: 72.97 kJ/mol; (21)Boiling Point: 467.7 °C at 760 mmHg; (22)Vapour Pressure: 6.38E-09 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-methyl-pent-3-en-2-one at the temperature of 77 °C. This reaction will need reagent LiOCl/Clorox and solvent ethanol with the reaction time of 8 hours. The yield is about 56%.
Uses of 2-Butenoic acid,3-methyl-: it can be used to produce 3-methyl-crotonic acid-anhydride at the temperature of 20 °C. It will need reagents N(C2H5)3, N,N-bis(2-oxo-3-oxazolidinyl)phosphorodiamidic chloride and solvent CH2Cl2 with the reaction time of 30 min. The yield is about 98%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to respiratory system and skin. It can cause burns and has a risk of serious damage to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You must take off immediately all contaminated clothing. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you need seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C(/C)C
(2)Std. InChI: InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
(3)Std. InChIKey: YYPNJNDODFVZLE-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LD50 | oral | 3gm/kg (3000mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(4), Pg. 52, 1985. | |
mouse | LD50 | oral | 2580mg/kg (2580mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(4), Pg. 52, 1985. | |
rabbit | LD50 | skin | > 3200mg/kg (3200mg/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
rat | LD50 | oral | 3560mg/kg (3560mg/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. |