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| CAS No.: | 123-51-3 |
|---|---|
| Name: | 3-Methyl-1-butanol |
| Article Data: | 274 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H12O |
| Molecular Weight: | 88.1497 |
| Synonyms: | 2-Methyl-4-butanol;3-Methyl-butane-1-ol;3-Methylbutyl alcohol;Isoamyl alcohol;Isoamylol;Isobutyl carbinol;Isopentanol;NSC 1029;NSC 7905;iso-Amyl alcohol;iso-Pentanol;iso-Pentyl alcohol;Isopentylalcohol (8CI);3-Methyl-1-butanol; |
| EINECS: | 204-633-5 |
| Density: | 0.809 g/cm3 |
| Melting Point: | -117 °C |
| Boiling Point: | 131.2 °C at 760 mmHg |
| Flash Point: | 45.6 °C |
| Solubility: | 25 g/L (20 °C) in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 10-20-37-66-20/22 |
| Safety: | 46-16 |
| Transport Information: | UN 1105 3/PG 3 |
| PSA: | 20.23000 |
| LogP: | 1.02480 |
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| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; sodium carbonate; acetophenone In water at 20℃; for 2.5h; Reagent/catalyst; chemoselective reaction; | 99% |
| With acetylacetonatodicarbonylrhodium(l); trifluorormethanesulfonic acid; carbon monoxide; N-(5-diphenylphosphanylpyrrole-2-carbonyl)guanidine; hydrogen In dichloromethane at 40℃; under 15001.5 Torr; for 20h; Autoclave; | 90% |
| With isopropyl alcohol; zirconium(IV) oxide for 6h; Rate constant; Heating; | 82% |
| Conditions | Yield |
|---|---|
| With hydrogen In ethanol at 20℃; under 760.051 Torr; for 1h; chemoselective reaction; | 94% |
| hydrogen |
- 60564-80-9
2-(3-Methyl-butoxy)-tetrahydro-pyran
- 123-51-3
i-Amyl alcohol
| Conditions | Yield |
|---|---|
| With copper dichloride In methanol at 20℃; Hydrolysis; | 90% |
| With CuCl2*2H2O In methanol at 20℃; for 1.25h; | 90% |
| With sulfuric acid; silica gel In methanol at 20℃; for 2.58333h; | 75% |
| Conditions | Yield |
|---|---|
| With [Zn(BH4)2(py)] In tetrahydrofuran for 0.35h; Heating; | 90% |
| With methanol; CaO/C at 360℃; Reagent/catalyst; |
| Conditions | Yield |
|---|---|
| With magnesium In methanol for 6h; Ambient temperature; | 85% |
| Conditions | Yield |
|---|---|
| With hydrogen In ethanol at 120℃; under 25877.6 Torr; Catalytic behavior; Solvent; Pressure; Flow reactor; | 85% |
| With water; sodium formate; [{RuCl(μ-Cl)(η6-C6Me6)}2] at 100℃; for 9h; | 99 % Chromat. |
| With hydrogen In water at 90℃; for 9h; |
| Conditions | Yield |
|---|---|
| Stage #1: isopentyl formate With phenylsilane; C74H74Mn2N6P4 at 25℃; for 0.5h; Glovebox; Inert atmosphere; Stage #2: With sodium hydroxide In water at 25℃; for 2h; Glovebox; Inert atmosphere; | 83% |
| Stage #1: isopentyl formate With phenylsilane; (Ph2PPrPDI)MnH at 25℃; for 0.25h; Glovebox; Inert atmosphere; Stage #2: With sodium hydroxide In water at 25℃; for 2h; Catalytic behavior; Reagent/catalyst; Glovebox; | 68% |
| Conditions | Yield |
|---|---|
| With dmap; formic acid; hexarhodium hexadecacarbonyl; carbon monoxide In tetrahydrofuran at 30℃; under 3800 Torr; for 20h; | A 4 % Chromat. B 81% |
| With dmap; formic acid; hexarhodium hexadecacarbonyl; carbon monoxide In tetrahydrofuran at 30℃; under 3800 Torr; Product distribution; base effect; | |
| With Pt3Fe; hydrogen In ethanol at 70℃; under 750.075 Torr; for 5h; Catalytic behavior; Time; | |
| With Pt0615Fe0385; hydrogen In ethanol at 100℃; under 1800.18 Torr; |
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A
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i-Amyl alcohol
B
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2-butylamino-ethanol
C
- 91322-90-6
1-butyl-3-isopropylpyrrole
| Conditions | Yield |
|---|---|
| With potassium hydroxide Reflux; | A n/a B n/a C 73% |
| Conditions | Yield |
|---|---|
| With indium; ammonium chloride In methanol for 30h; Reflux; | A 62% B n/a |
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- Total:33 Page 1 of 1 1
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Standards and Recommendations
Essence of 1-Butanol, 3-methyl- (CAS NO.123-51-3) used in preparation of ingredients must not exceed the maximum allowable GB 2760 in use and the maximum allowable residue.
Specification
The IUPAC name of 3-Methyl-1-butanol is 3-methylbutan-1-ol. With the CAS registry number 123-51-3, it is also named as 2-Methyl-4-butanol. The classification codes are Human Data; Skin / Eye Irritant; Tumor data. 3-Methyl-1-butanol(CAS NO.123-51-3) is a colorless oily liquid which is moderately toxic and flammable. It is flammable by fire, heat and oxidants and it will produce irritative smoke, so it should be stored in cool and dry environment. Additionally, it is soluble in alcohol and ether, and slightly soluble in water.
Physical properties about 3-Methyl-1-butanol are: (1)ACD/LogP: 1.192; (2)ACD/LogD (pH 5.5): 1.19; (3)ACD/LogD (pH 7.4): 1.19; (4)ACD/BCF (pH 5.5): 4.74; (5)ACD/BCF (pH 7.4): 4.74; (6)ACD/KOC (pH 5.5): 106.05; (7)ACD/KOC (pH 7.4): 106.05; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.405; (12)Molar Refractivity: 26.707 cm3; (13)Molar Volume: 108.952 cm3; (14)Polarizability: 10.587 10-24cm3; (15)Surface Tension: 25.6499996185303 dyne/cm; (16)Density: 0.809 g/cm3; (17)Flash Point: 45.556 °C; (18)Enthalpy of Vaporization: 42.974 kJ/mol; (19)Boiling Point: 131.199 °C at 760 mmHg; (20)Vapour Pressure: 4.16400003433228 mmHg at 25°C
Preparation of 3-Methyl-1-butanol: There are two kinds of production methods.
1. It is derived from the fractional distillation of fusel oil. Fusel oil is the byproduct from the production process of alcohol or liquor, including isoamyl alcohol, ethanol, propanol, isobutyl alcohol, etc.
2. The mixed alcohol is generated by chlorination and hydrolysis of Pentane, then the product is obtained by fractionation.
Uses of 3-Methyl-1-butanol: It is not only used for chromatography and extraction agent, but also used in the pharmaceutical industry and for the manufacture of perfume, medicine and the flotation reagent. Besides, this chemical is used as a solvent and reagents for chemical analysis. Furthermore, it is used for the production of plasticizers and photographic material.
When you are using this chemical, please be cautious about it as the following:
It is flammable and harmful by inhalation and if swallowed. If swallowed, seek medical advice immediately and show this container or label. And it is also irritating to respiratory system. Additionally, repeated exposure may cause skin dryness or cracking. Dry powder, foam, sand, carbon dioxide, water mist, 1211 fire extinguishing agent can be used if something urgent happened. Keep away from sources of ignition.
You can still convert the following datas into molecular structure:
(1)InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3;
(2)InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N;
(3)SmilesC(C(C)C)CO
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LDLo | intravenous | 210mg/kg (210mg/kg) | Food and Cosmetics Toxicology. Vol. 16, Pg. 785, 1978. | |
| human | TCLo | inhalation | 150ppm (150ppm) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Industrial Hygiene and Toxicology. Vol. 25, Pg. 282, 1943. |
| mouse | LD50 | intravenous | 234mg/kg (234mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962. | |
| mouse | LDLo | intraperitoneal | 233mg/kg (233mg/kg) | Food and Cosmetics Toxicology. Vol. 16, Pg. 785, 1978. | |
| mouse | LDLo | subcutaneous | 7480mg/kg (7480mg/kg) | Food and Cosmetics Toxicology. Vol. 16, Pg. 785, 1978. | |
| rabbit | LD50 | oral | 3438mg/kg (3438mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: PULSE RATE SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE | Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. |
| rabbit | LD50 | skin | 3970uL/kg (3.97mL/kg) | American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969. | |
| rabbit | LDLo | intravenous | 1570mg/kg (1570mg/kg) | BEHAVIORAL: ANTIPSYCHOTIC | Food and Cosmetics Toxicology. Vol. 16, Pg. 785, 1978. |
| rat | LD50 | oral | 1300mg/kg (1300mg/kg) | BLOOD: OTHER CHANGES KIDNEY, URETER, AND BLADDER: OTHER CHANGES LIVER: FATTY LIVER DEGERATION | South African Medical Journal. Vol. 43, Pg. 795, 1969. |
| rat | LDLo | intraperitoneal | 813mg/kg (813mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 132, Pg. 214, 1928. |