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| CAS No.: | 75-85-4 |
|---|---|
| Name: | tert-Amyl alcohol |
| Article Data: | 199 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H12O |
| Molecular Weight: | 88.1497 |
| Synonyms: | tert-Pentylalcohol (8CI);1,1-Dimethyl-1-propanol;2-Ethyl-2-propanol;2-Hydroxy-2-methylbutane;2-Methyl-2-hydroxybutane;Amylenehydrate;Dimethylethylcarbinol;Ethyldimethylcarbinol;NSC 25498;tert-Amylalcohol;tert-Pentanol; |
| EINECS: | 200-908-9 |
| Density: | 0.811 g/cm3 |
| Melting Point: | -12 °C |
| Boiling Point: | 102 °C at 760 mmHg |
| Flash Point: | 21.1 °C |
| Solubility: | 120 g/L (20 °C) in water |
| Appearance: | colourless liquid with a camphor-like odour |
| Hazard Symbols: |
 F, Xn
|
| Risk Codes: | 11-20-37/38 |
| Safety: | 46 |
| Transport Information: | UN 1105 3/PG 2 |
| PSA: | 20.23000 |
| LogP: | 1.16730 |
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| Conditions | Yield |
|---|---|
| With hydrogen; copper-palladium; silica gel In ethanol at 25℃; under 760 Torr; Kinetics; | A n/a B 98% |
| With hydrogen; palladium dichloride In N,N-dimethyl-formamide under 18751.5 Torr; for 0.3h; Product distribution; Ambient temperature; various time; | A 2% B 91% |
| With hydrogen; nickel dihydroxide; Ni(C17H35COO)2 In toluene at 40℃; Product distribution; Kinetics; other catalyst. Object of study: selectivity; | A 41.6% B 85.5% |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; hydrogen; nickel dichloride In isopropyl alcohol at 60℃; under 760.051 Torr; for 7h; | 90% |
| With hydrogen; palladium membrane at 29.9℃; Kinetics; electrochemical reduction; | |
| With alkali durch elektrolytische Reduktion an Platinkathoden; |
| Conditions | Yield |
|---|---|
| With nano magnetic sulfated zirconia (Fe3O4 at ZrO2/SO42-) In neat (no solvent) at 20℃; for 0.416667h; Green chemistry; | 80% |
| Conditions | Yield |
|---|---|
| With tetra-(n-butyl)ammonium iodide In tetrahydrofuran; N,N-dimethyl-formamide for 7h; Ambient temperature; electrolysis with Pt/Cu electrodes; | 76% |
- 78-78-4
methylbutane
A
- 563-80-4
3-methyl-butan-2-one
B
- 75-85-4
tert-Amyl alcohol
C
- 96-17-3, 57456-98-1
2-Methylbutyraldehyde
D
- 598-75-4
3-methyl-2-butanol
| Conditions | Yield |
|---|---|
| With [2,2]bipyridinyl; Ba; trifluoroacetic acid In dichloromethane at 20℃; for 0.0333333h; | A 11% B 70% C 4.5% D n/a |
| With [2,2]bipyridinyl; Ba; trifluoroacetic acid In dichloromethane at 20℃; for 0.0333333h; Product distribution; | A 11% B 70% C 4.5% D n/a |
- 563-46-2
2-Methyl-1-butene
- 64-19-7
acetic acid
A
- 75-85-4
tert-Amyl alcohol
B
- 661-53-0
2-fluoro-2-methylbutane
C
- 625-16-1
tert-amyl acetate
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water at 25℃; Kinetics; | A 70% B 25% C n/a |
- 54269-84-0
1,1-dimethyl-1-(2-propenyloxy)-propane
- 75-85-4
tert-Amyl alcohol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride; titanium tetrachloride In tetrahydrofuran for 8h; Ambient temperature; | 49% |
| Conditions | Yield |
|---|---|
| With N-hydroxyphthalimide; air; cobalt(II) acetate In benzonitrile at 100℃; under 7600 Torr; for 8h; Oxidation; | A 21% B 15% C 32% |
| Conditions | Yield |
|---|---|
| With acid-washed bentonite In acetone at 40 - 50℃; | 10% |
| Conditions | Yield |
|---|---|
| With diethyl ether |
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- Total:2 Page 1 of 1 1
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Specification
The IUPAC name of 2-Methyl-2-butanol is 2-methylbutan-2-ol. With the CAS registry number 75-85-4, it is also named as tert-Amyl alcohol. The product's category is Organics. Besides, it is colourless liquid with a camphor-like odour, which should be sealed in a cool, dark and ventilated place. It is light sensitive, and incompatible with strong oxidizing agents. In addition, its molecular formula is C5H12O and molecular weight is 88.15.
The other characteristics of this product can be summarized as: (1)EINECS: 200-908-9; (2)ACD/LogP: 1.04; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.04; (5)ACD/LogD (pH 7.4): 1.04; (6)ACD/BCF (pH 5.5): 3.64; (7)ACD/BCF (pH 7.4): 3.64; (8)ACD/KOC (pH 5.5): 87.73; (9)ACD/KOC (pH 7.4): 87.73; (10)#H bond acceptors: 1; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.406; (14)Molar Refractivity: 26.71 cm3; (15)Molar Volume: 108.6 cm3; (16)Surface Tension: 25 dyne/cm; (17)Density: 0.811 g/cm3; (18)Flash Point: 21.1 °C; (19)Melting point: -12 °C; (20)Water solubility: 120 g/L (20 °C); (21)Enthalpy of Vaporization: 39.77 kJ/mol; (22)Boiling Point: 102 °C at 760 mmHg; (23)Vapour Pressure: 19.2 mmHg at 25 °C.
Preparation of 2-Methyl-2-butanol: this chemical can be prepared by Acetone and Acetylene. This reaction will occur by ethynylation and hydrogenation.
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Uses of 2-Methyl-2-butanol: this chemical possesses sedative, hypnotic, and anticonvulsant effects in humans. It is a cosolvent of cellulose esters, cellulose ethers, dope, varnish, mineral flotation agent, acridine and nitro spray. Moreover, it can react with Diketene to get Acetoacetic acid tert-pentyl ester.
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This reaction needs 4-Dimethylaminopyridine and Tetrahydrofuran at temperature of 20 °C for 5 min. The yield is 73 %.
When you are using this chemical, please be cautious about it as the following: it is highly flammable. It is also harmful by inhalation. And it is irritating to respiratory system and skin. If swallowed, please seek medical advice immediately and show this container or label.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CCC(C)(C)O
(2)InChI: InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3
(3)InChIKey: MSXVEPNJUHWQHW-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| frog | LDLo | parenteral | 4gm/kg (4000mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 50, Pg. 296, 1935. |
| man | LDLo | unreported | 441mg/kg (441mg/kg) | "Poisoning; Toxicology, Symptoms, Treatments," 2nd ed., Arena, J.M., Springfield, IL, C.C. Thomas, 1970Vol. 2, Pg. 73, 1970. | |
| mouse | LD50 | intravenous | 610mg/kg (610mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962. | |
| mouse | LD50 | subcutaneous | 2100mg/kg (2100mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 161, 1955. | |
| mouse | LDLo | intraperitoneal | 2gm/kg (2000mg/kg) | Skandinavisches Archiv fuer Physiologie. Vol. 79, Pg. 258, 1938. | |
| mouse | LDLo | oral | 2500mg/kg (2500mg/kg) | "Narkoseversuche mit Hoheren Alkoholen und Stickstoffderivaten, Dissertation," Leube, F., Pharmakologischen Institut der Universitat Tubingen, Fed. Rep. Ger., 1931Vol. -, Pg. -, 1931. | |
| rabbit | LD50 | oral | 2028mg/kg (2028mg/kg) | SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE CARDIAC: PULSE RATE LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. |
| rat | LCLo | inhalation | 5700ppm/6H (5700ppm) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | National Technical Information Service. Vol. OTS0536478, |
| rat | LD50 | oral | 1gm/kg (1000mg/kg) | BEHAVIORAL: ATAXIA | Science. Vol. 116, Pg. 663, 1952. |
| rat | LDLo | intraperitoneal | 1530mg/kg (1530mg/kg) | Journal of Industrial Hygiene and Toxicology. Vol. 27, Pg. 1, 1945. | |
| rat | LDLo | rectal | 1400mg/kg (1400mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 49, Pg. 36, 1933. | |
| rat | LDLo | subcutaneous | 1400mg/kg (1400mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 49, Pg. 36, 1933. |