Dibutyl sulfide - CAS 544-40-1

Technical Data

IUPAC Name:	1-butylsulfanylbutane
Description:	Dibutyl sulfide (CAS# 544-40-1) is a useful research chemical.
Molecular Weight:	146.29
Molecular Formula:	C8H18S
Canonical SMILES:	CCCCSCCCC
InChI:	InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
InChI Key:	HTIRHQRTDBPHNZ-UHFFFAOYSA-N
Boiling Point:	188-189 °C
Melting Point:	-80°C
Flash Point:	76°C
Purity:	98 %
Density:	0.83 g/cm³
Solubility:	water, 39.35 mg/L @ 25 °C (est)
Appearance:	Colorless liquid with a very unpleasant smell
Storage:	Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD00009468
LogP:	3.31980
Refractive Index:	1.452-1.454
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents.
Vapor Pressure:	1.2 [mmHg]

GHS Hazard Statement:	H227 (11.49%): Combustible liquid [Warning Flammable liquids]
Precautionary Statement:	P210, P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P330, P331, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
21338175	20110222	Electrons, photons, and force: quantitative single-molecule measurements from physics to biology	ACS nano
20363071	20100715	Gold and gold-iron modified zeolites--towards the adsorptive deodourisation	Journal of hazardous materials
19913996	20100315	Investigation of DBS electro-oxidation reaction in the aqueous-organic solution of LiClO4	Journal of hazardous materials
19674836	20091230	In-situ degradation of sulphur mustard using (1R)-(-)-(camphorylsulphonyl) oxaziridine impregnated adsorbents	Journal of hazardous materials
19473022	20090618	Experimental and theoretical studies of the reaction of the OH radical with alkyl sulfides: 3. Kinetics and mechanism of the OH initiated oxidation of dimethyl, dipropyl, and dibutyl sulfides: reactivity trends in the alkyl sulfides and development of a predictive expression for the reaction of OH with DMS	The journal of physical chemistry. A

Complexity:	37.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	146.11292175
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	146.11292175
Rotatable Bond Count:	6
Topological Polar Surface Area:	25.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4