Diethyl disulfide - CAS 110-81-6

Technical Data

IUPAC Name:	(ethyldisulfanyl)ethane
Description:	Diethyl disulfide (CAS# 110-81-6) is an important flavour constituent of different types of food and drinks (for example: corn, green tea, tomatoes, asparagus). It is used in the petrochemical industry to minimize Naphtha Steam Cracking during the production of petroleum coke, and is being used as a pesticide in the agricultural industry.
Molecular Weight:	122.25
Molecular Formula:	C4H10S2
Canonical SMILES:	CCSSCC
InChI:	InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
InChI Key:	CETBSQOFQKLHHZ-UHFFFAOYSA-N
Boiling Point:	152-154 ℃
Melting Point:	95-98.5ºC(lit.)
Flash Point:	40ºC
Purity:	99 %
Density:	0.99 g/cm³
Solubility:	0.3 mg/mL at 25 °C
Appearance:	Clear colorless to light yellow liquid
Storage:	-20ºC
MDL:	MFCD00009266
LogP:	2.40760
Refractive Index:	1.5055-1.5075
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	18.394mmHg at 25°C

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

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EP-2960718-A1	Modeling material for forming photofabrication model in ink-jet stereo lithography and production method of photofabrication model	20140620
US-2015344785-A1	Upgrading Pyrolysis Tar	20140530
WO-2015183411-A2	Upgrading pyrolysis tar	20140530
WO-2015179622-A1	Methods of treatment to improve the quality of alcoholic beverages using vinyl lactam-derived polymer-hydrogen peroxide complexes	20140523
US-2015322376-A1	Fragrance Compositions	20140506

PMID	Publication Date	Title	Journal
22093681	20111101	Divergence in wine characteristics produced by wild and domesticated strains of Saccharomyces cerevisiae	FEMS yeast research
21141841	20110104	Disulfide passivation of the Ge(100)-2 × 1 surface	Langmuir : the ACS journal of surfaces and colloids
20839856	20101019	Copper coated silica nanoparticles for odor removal	Langmuir : the ACS journal of surfaces and colloids
20806972	20100908	Variation of some fermentative sulfur compounds in Italian 'millesime' classic sparkling wines during aging and storage on lees	Journal of agricultural and food chemistry
19524679	20091101	Characterization of the kringle fold and identification of a ubiquitous new class of disulfide rotamers	Journal of structural biology

Complexity:	17.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	122.02239267
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	122.02239267
Rotatable Bond Count:	3
Topological Polar Surface Area:	50.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6