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| CAS No.: | 75-65-0 |
|---|---|
| Name: | tert-Butyl alcohol |
| Molecular Structure: | |
|
|
|
| Formula: | C4H10O |
| Molecular Weight: | 74.1228 |
| Synonyms: | tert-Butylalcohol (8CI);1,1-Dimethylethanol;2-Methyl-2-propanol;Trimethylcarbinol;Trimethylmethanol;t-Butanol; |
| EINECS: | 200-889-7 |
| Density: | 0.805 g/cm3 |
| Melting Point: | 23-26 °C(lit.) |
| Boiling Point: | 84.603 °C at 760 mmHg |
| Flash Point: | 11.667 °C |
| Solubility: | soluble in water |
| Appearance: | clear colourless liquid after melting |
| Hazard Symbols: |
 Xn,  F,  T
|
| Risk Codes: | 11-20-39/23/24/25-23/24/25 |
| Safety: | 9-16-45-36/37-7 |
| Transport Information: | UN 1120 3/PG 3 |
| PSA: | 20.23000 |
| LogP: | 0.77720 |
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| Conditions | Yield |
|---|---|
| With water at 20℃; for 1.5h; | 100% |
| With water | |
| With water at 1℃; Rate constant; Thermodynamic data; solvolysis of tertiary, secondary, and primary substrates, thermodynamic data, temperature dependence; |
- 110-86-1
pyridine
- 31562-43-3
tert-butylsulfinyl chloride
A
- 628-13-7
pyridine hydrochloride
B
- 67-64-1
acetone
D
- 75-65-0
tert-butyl alcohol
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide In chloroform at 20℃; for 2h; Further byproducts given; | A 100% B 20% C 40% D 55% |
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In ethanol for 1h; Ambient temperature; | 100% |
- 110-82-7
cyclohexane
- 84210-61-7
perpentene-4 oate de tertiobutyle
A
- 92-51-3
cyclohexylcyclohexane
B
- 1678-93-9
butylcyclohexane
C
- 96009-79-9
cyclohexyl-5 pentanolide-4
D
- 67-64-1
acetone
E
- 108-29-2
5-methyl-dihydro-furan-2-one
F
- 75-65-0
tert-butyl alcohol
| Conditions | Yield |
|---|---|
| at 120℃; for 4h; Product distribution; Mechanism; different ratios of reactant, reactants, reaction times and temperatures; | A 5% B 5% C 35% D n/a E 1% F 100% |
| Conditions | Yield |
|---|---|
| With aluminum oxide; potassium hydroxide In diethyl ether for 21h; Product distribution; Ambient temperature; other solvent; | A 100% B 80% |
- 83073-73-8
2-(octylsulfonyl)ethyl tert-butyl peroxide
A
- 34557-54-5
methane
B
- 20466-47-1
2-hydroxyethyl octyl sulfone
C
- 67-64-1
acetone
D
- 75-65-0
tert-butyl alcohol
| Conditions | Yield |
|---|---|
| In various solvent(s) at 145℃; Rate constant; Thermodynamic data; E(act.); | A n/a B 100% C n/a D n/a |
- 86543-48-8
9-t-butyl-10-methyl-9,10-endotrioxy-9,10-dihydroanthracene
A
- 17104-31-3
10-hydroxy-10-methylanthracen-9(10H)-one
B
- 75-65-0
tert-butyl alcohol
| Conditions | Yield |
|---|---|
| With bis(acetylacetonate)oxovanadium for 1h; Ambient temperature; 4 equiv. reagents; | A 100% B 61% C n/a |
- 123525-58-6
9-tert-butyl-10-methyl-9,10-dihydroacridine
A
- 75-91-2
tert.-butylhydroperoxide
C
- 75-65-0
tert-butyl alcohol
| Conditions | Yield |
|---|---|
| With 9,10-Dicyanoanthracene; oxygen; trifluoroacetic acid; scandium tris(trifluoromethanesulfonate) In [D3]acetonitrile at 24.85℃; for 1h; Irradiation; | A n/a B 100% C n/a |
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- Total:34 Page 1 of 1 1
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Chemistry
Product Name: tert-Butanol (CAS NO.75-65-0)
Molecular Formula: C4H10O
Molecular Weight: 74.12g/mol
Mol File: 75-65-0.mol
EINECS: 200-751-6
Melting Point: 23-26 °C(lit.)
Boiling point: 117.7 °C at 760 mmHg
Storage Temperature: 2-8°C
Flash Point: 35 °C
Density: 0.805 g/cm3
Refractive index: n20/D 1.399(lit.)
Water Solubility: soluble
Stability: Stable. Very flammable. Incompatible with strong oxidizing agents, copper, copper alloys, alkali metals, aluminium.
Index of Refraction: 1.395
Molar Refractivity: 22.11 cm3
Molar Volume: 92 cm3
Surface Tension: 26 dyne/cm
Enthalpy of Vaporization: 43.29 kJ/mol
Vapour Pressure: 2 mmHg at 25°C
XLogP3-AA: 0.5
H-Bond Donor: 1
H-Bond Acceptor: 1
Structure Descriptors of tert-Butanol (CAS NO.75-65-0):
IUPAC Name: 2-methylpropan-2-ol
Canonical SMILES: CC(C)(C)O
InChI: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChIKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N
Product Categories: Organics
Uses
tert-Butanol (CAS NO.75-65-0) is used as a solvent, as a denaturant for ethanol, as an octane booster for gasoline, as an ingredient in paint removers,as an oxygenate gasoline additive, and as an intermediate in the synthesis of other chemical commodities such as MTBE, TBHP, ETBE, other flavors and perfumes.
Production
t-Butyl alcohol (75-65-0) is produced by the hydration of iso-butene. The favored tertiary carbocation intermediate limits the possible alcohols produced to only this one.
(CH3)2C=CH2 → (CH3)3COH
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| frog | LDLo | parenteral | 12gm/kg (12000mg/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. |
| guinea pig | LD50 | skin | > 10mL/kg (10mL/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0556680, |
| mouse | LD50 | intraperitoneal | 399mg/kg (399mg/kg) | LIVER: OTHER CHANGES | Research Communications in Chemical Pathology and Pharmacology. Vol. 26, Pg. 75, 1979. |
| mouse | LD50 | intravenous | 1538mg/kg (1538mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962. | |
| rabbit | LD50 | oral | 3559mg/kg (3559mg/kg) | SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE LUNGS, THORAX, OR RESPIRATION: DYSPNEA CARDIAC: PULSE RATE | Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. |
| rabbit | LD50 | skin | > 2gm/kg (2000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0572351, |
| rat | LC50 | inhalation | > 10000ppm/4H (10000ppm) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: PULMONARY EMBOLI | National Technical Information Service. Vol. OTS0572351, |
| rat | LD50 | oral | 2743mg/kg (2743mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION GASTROINTESTINAL: OTHER CHANGES | National Technical Information Service. Vol. OTS0572351, |
Consensus Reports
Community Right-To-Know List. Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Safety Profile
Moderately toxic by ingestion, intravenous, and intraperitoneal routes. An experimental teratogen. Other experimental reproductive effects. Dangerous fire hazard when exposed to heat or flame. Moderately explosive in the form of vapor when exposed to flame. Ignites on contact with potassium-sodium alloys. To fight fire, use alcohol foam, CO2, dry chemical. Incompatible with oxidizing materials, H2O2. See also n-BUTYL ALCOHOL and ALCOHOLS.
Safety Information of tert-Butanol (CAS NO.75-65-0):
Hazard Codes: Xn
,F
,T
Risk Statements: 11-20-39/23/24/25-23/24/25
R11: Highly flammable.
R20: Harmful by inhalation.
R39: Danger of very serious irreversible effects.
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 9-16-45-36/37-7
S9: Keep container in a well-ventilated place.
S16: Keep away from sources of ignition.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37: Wear suitable protective clothing and gloves.
S7: Keep container tightly closed.
RIDADR: UN 1120 3/PG 3
WGK Germany: 1
RTECS: EO1925000
HazardClass: 3
PackingGroup: II
HS Code: 29051410
Standards and Recommendations
OSHA PEL: TWA 100 ppm; STEL 150 ppm
ACGIH TLV: TWA 100 ppm; Not Classifiable as a Human Carcinogen
DFG MAK: 100 ppm (310 mg/m3)
Analytical Methods
For occupational chemical analysis use NIOSH: Alcohols I, 1400.
Specification
tert-Butanol , its CAS NO. is 75-65-0, the synonyms are 1,1-Dimethylethanol ; 2-Methyl-2-propanol ; 2-Propanol, 2-methyl- ; Alcool butylique tertiaire ; Butanol tertiaire ; Trimethyl carbinol ; Trimethyl methanol ; Trimethylmethanol ; t-Butanol ; t-Butyl alcohol ; t-Butyl hydroxide ; tert-Butyl alcohol ; tertiary-Butanol ; Methyl-2-propanol .