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sec-Butanol

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sec-Butanol

EINECS 201-158-5
CAS No. 78-92-2 Density 0.8 g/cm3
Solubility water: 12.5 g/100 mL (20 °C) Melting Point -115 °C(lit.)
Formula C4H10O Boiling Point 96.6 °C at 760 mmHg
Molecular Weight 74.14 Flash Point 26.7 °C
Transport Information UN 1120 3/PG 3 Appearance colourless liquid
Safety 13-24/25-26-46-7/9 Risk Codes 10-36/37-67
Molecular Structure Molecular Structure of 78-92-2 (sec-Butanol) Hazard Symbols IrritantXi
Synonyms

sec-Butylalcohol (8CI);1-Methyl-1-propanol;1-Methylpropyl alcohol;2-Hydroxybutane;3-Butanol;CCS 301;DL-Butan-2-ol;Ethylmethyl carbinol;Methylethylcarbinol;NSC 25499;Racemic-2-butanol;dl-Methylethylcarbinol;dl-sec-Butanol;s-Butanol;s-Butyl alcohol;2-Butanol;Tert-butyl alcohol;sec-Butyl alcohol;

 

sec-Butanol Consensus Reports

Community Right-To-Know List. Reported in EPA TSCA Inventory.

sec-Butanol Standards and Recommendations

OSHA PEL: TWA 100 ppm
ACGIH TLV: TWA 100 ppm
DFG MAK: 100 ppm (310 mg/m3)

sec-Butanol Analytical Methods

For occupational chemical analysis use NIOSH: Alcohols II, 1401.

sec-Butanol Specification

The sec-Butanol, with the CAS registry number 78-92-2, is also known as -Methyl-1-propanol; 2-Butanol; sec-Butyl alcohol.It belongs to the product categories of Industrial/Fine Chemicals;A-B;Amber Glass Bottles;Analytical Reagents;Analytical Reagents for General Use;Analytical/Chromatography;Nutrition Research. Its EINECS number is 201-158-5. This chemical's molecular formula is C4H10O and molecular weight is 74.12. What's more,Its systematic name is 2-Butanol. It is Water insoluble .Sec-Butanol is mainly converted to butanone which is an important in industrial solvent and found in many domestic cleaning agents and paint removers. It is also sometimes used as a solvent. sec-Butanol is colourless liquid with an alcohol odor. It is soluble in water.

Physical properties about sec-Butanol are:
(1)ACD/LogP:  0.683; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  0.68; (4)ACD/LogD (pH 7.4):  0.68; (5)ACD/BCF (pH 5.5):  1.94; (6)ACD/BCF (pH 7.4):  1.94; (7)ACD/KOC (pH 5.5):  56.02; (8)ACD/KOC (pH 7.4):  56.02; (9)#H bond acceptors:  1; (10)#H bond donors:  1; (11)#Freely Rotating Bonds:  2; (12)Index of Refraction:  1.393; (13)Molar Refractivity:  22.074 cm3; (14)Molar Volume:  92.445 cm3; (15)Surface Tension:  24.3740005493164 dyne/cm; (16)Density:  0.802 g/cm3; (17)Flash Point:  26.667 °C; (18)Enthalpy of Vaporization:  40.75 kJ/mol; (19)Boiling Point:  96.608 °C at 760 mmHg; (20)Vapour Pressure:  25.2439994812012 mmHg at 25°C;

Safety Profile of the sec-Butanol:
Poison by intravenous and intraperitoneal routes. Mildly toxic by ingestion. Experimental reproductive effects. A skin and eye irritant. See also n-BUTYL ALCOHOL and ALCOHOLS. Dangerous fire hazard when exposed to heat or flame. Auto-oxidizes to an explosive peroxide. Ignites on contact with chromium trioxide. To fight fire, use water spray, alcohol foam, CO2, dry chemical. Incompatible with oxidizing materials. When heated to decomposition it emits acrid smoke and fumes.It is moderately irritates the eyes and skin. Prolonged and repeated contact may cause defatting and drying of the skin. Vapors may irritate the nose, throat and respiratory tract. May be harmful by ingestion. Acetyl bromide reacts violently with alcohols or water. Mixtures of alcohols with concentrated sulfuric acid and strong hydrogen peroxide can cause explosions. Alkyl hypochlorites are violently explosive. They are readily obtained by reacting hypochlorous acid and alcohols either in aqueous solution or mixed aqueous-carbon tetrachloride solutions. Chlorine plus alcohols would similarly yield alkyl hypochlorites. They decompose in the cold and explode on exposure to sunlight or heat. Tertiary hypochlorites are less unstable than secondary or primary hypochlorites. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence.

Production of sec-Butanol:
In industry, sec-Butanol is manufactured by the hydration of 1-butene or 2-butene :
 

You can still convert the following datas into molecular structure:
(1)SMILES:OC(C)CC;
(2)Std. InChI:InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3;
(3)Std. InChIKey:BTANRVKWQNVYAZ-UHFFFAOYSA-N.

The toxicity data of sec-Butanol as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo oral 2400mg/kg (2400mg/kg)   National Technical Information Service. Vol. OTS0572377,
frog LDLo parenteral 15gm/kg (15000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 50, Pg. 296, 1935.
guinea pig LD50 intraperitoneal 1067mg/kg (1067mg/kg)   EHP, Environmental Health Perspectives. Vol. 61, Pg. 321, 1985.
hamster LD50 intraperitoneal 1218mg/kg (1218mg/kg)   EHP, Environmental Health Perspectives. Vol. 61, Pg. 321, 1985.
mouse LD50 intraperitoneal 771mg/kg (771mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 2, 1961.
mouse LD50 intravenous 764mg/kg (764mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962.
rabbit LD50 intraperitoneal 277mg/kg (277mg/kg)   EHP, Environmental Health Perspectives. Vol. 61, Pg. 321, 1985.
rabbit LD50 oral 4893mg/kg (4893mg/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.
rat LCLo inhalation 16000ppm/4H (16000ppm) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Shell Chemical Company. Vol. MSDS-5280-4,
rat LD50 intraperitoneal 1193mg/kg (1193mg/kg)   EHP, Environmental Health Perspectives. Vol. 61, Pg. 321, 1985.
rat LD50 intravenous 138mg/kg (138mg/kg)   EHP, Environmental Health Perspectives. Vol. 61, Pg. 321, 1985.
rat LD50 oral 2193mg/kg (2193mg/kg) BEHAVIORAL: COMA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. OTS0557575,
rat LD50 skin > 2gm/kg (2000mg/kg)   National Technical Information Service. Vol. OTS0557575,

 

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