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Basic Information

Molecular Structure:
CAS No.:	513-44-0
Name:	Isobutanethiol
Article Data:	39

Formula:	C₄H₁₀S
Molecular Weight:	90.1894
Synonyms:	1-Isobutanethiol;2-Methyl-1-propanethiol;2-Methylpropyl mercaptan;Isobutyl mercaptan;Isobutylthiol;NSC 203271;
EINECS:	208-162-6
Density:	0.828 g/mL at 25 °C(lit.)
Melting Point:	-145 °C
Boiling Point:	86.595 °C at 760 mmHg
Flash Point:	-9.444 °C
Solubility:	slightly soluble in water, soluble in ethanol and diethyl ether
Appearance:	colourless liquid with cooked vegetable, mustard-like odour
Hazard Symbols:	F,Xi
Risk Codes:	11-36/37/38
Safety:	16-26-36
Transport Information:	UN 2347 3/PG 2
PSA:	38.80000
LogP:	1.57220

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Isobutylmercaptan, with the CAS registry number 513-44-0, is also known as 1-Isobutanethiol. It belongs to the product categories of Thiol Flavor; Alkyl Thiols; Building Blocks; Chemical Synthesis; Contact Printing; Materials Science; Micro/NanoElectronics; Organic Building Blocks; Self-Assembly Materials; Sulfur Compounds; Thiols; Thiols/Mercaptans. Its EINECS number is 208-162-6. This chemical's molecular formula is C₄H₁₀S and molecular weight is 90.18. What's more, its systematic name is 2-Methyl-1-propanethiol. Its classification code is Skin / Eye Irritant. This chemmical should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire. It is used as oil analysis reagent, and it is also used in organic synthesis.

Physical properties of Isobutylmercaptan are: (1)ACD/LogP: 2.305; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.30; (5)ACD/BCF (pH 5.5): 33.23; (6)ACD/BCF (pH 7.4): 33.20; (7)ACD/KOC (pH 5.5): 427.32; (8)ACD/KOC (pH 7.4): 426.91; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.8 Å²; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 28.435 cm³; (15)Molar Volume: 108.987 cm³; (16)Polarizability: 11.273×10^-24cm³; (17)Surface Tension: 23.7 dyne/cm; (18)Density: 0.828 g/cm³; (19)Flash Point: -9.444 °C; (20)Enthalpy of Vaporization: 31.01 kJ/mol; (21)Boiling Point: 86.595 °C at 760 mmHg; (22)Vapour Pressure: 74.1 mmHg at 25°C.

Preparation of Isobutylmercaptan: this chemical can be prepared by ethyl-dithiocarbamic acid isobutyl ester at the temperature of 250 - 260 °C. The yield is about 89%.

Isobutylmercaptan can be prepared by ethyl-dithiocarbamic acid isobutyl ester at the temperature of 250 - 260 °C

Uses of Isobutylmercaptan: it can be used to produce diisobutyl-disulfane by heating. It will need reagent 2CrO₄ and solvent benzene with the reaction time of 8 hours. The yield is about 70%.

Isobutylmercaptan can be used to produce diisobutyl-disulfane by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is highly flammable, so you should keep it away from sources of ignition - No smoking. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: SCC(C)C
(2)Std. InChI: InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
(3)Std. InChIKey: BDFAOUQQXJIZDG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intraperitoneal	917mg/kg (917mg/kg)	BEHAVIORAL: EXCITEMENT PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE LUNGS, THORAX, OR RESPIRATION: CYANOSIS	American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.
rat	LD50	oral	7168mg/kg (7168mg/kg)	BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: CYANOSIS	American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958.