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Basic Information

Molecular Structure:
CAS No.:	75-65-0
Name:	tert-Butyl alcohol
Article Data:	739

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

Synthetic route

: 507-20-0
tertiary butyl chloride

: 75-65-0
tert-butyl alcohol

Conditions

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

C: pyridinium tert-butylsulfonate

D: 75-65-0
tert-butyl alcohol

Conditions

Conditions	Yield
With tert.-butylhydroperoxide In chloroform at 20℃; for 2h; Further byproducts given;	A 100% B 20% C 40% D 55%

...Expand

: 1927-59-9
2-tert-butoxytetrahydrofuran

: 75-65-0
tert-butyl alcohol

Conditions

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

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%

...Expand

: 774-65-2
benzoic acid tert-butyl ester

A: 65-85-0
benzoic acid

B: 75-65-0
tert-butyl alcohol

Conditions

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

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

...Expand

: 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

C VO(acac)2OH: VO(acac)2OH

Conditions

Conditions	Yield
With bis(acetylacetonate)oxovanadium for 1h; Ambient temperature; 4 equiv. reagents;	A 100% B 61% C n/a

...Expand

: 123525-58-6
9-tert-butyl-10-methyl-9,10-dihydroacridine

A: 75-91-2
tert.-butylhydroperoxide

B: 10-methylacridanium

C: 75-65-0
tert-butyl alcohol

Conditions

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

...Expand

: 67-56-1
methanol

: 540-88-5
acetic acid tert-butyl ester

A: 79-20-9
acetic acid methyl ester

B: 75-65-0
tert-butyl alcohol

Conditions

Conditions	Yield
With triethylamine at 20℃; under 8250660 Torr; for 2h; Product distribution;	A 100% B n/a

...Expand

: 67-56-1
methanol

: 774-65-2
benzoic acid tert-butyl ester

A: 93-58-3
benzoic acid methyl ester

B: 75-65-0
tert-butyl alcohol

Conditions

Conditions	Yield
With triethylamine at 20℃; under 8250660 Torr; for 2h; Product distribution;	A 100% B n/a

...Expand

Raw Materials

1927-59-9

81264-59-7

292-64-8

108-59-8

7647-01-0

507-19-7

53198-38-2

67-56-1

Downstream Products

349-95-1

108-94-1

507-19-7

Total:92 Page 1 of 3 1 2 3 Next>>

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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 Harmful ,F,T Toxic
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 .