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Cas Database

Name	Butyl disulfide	EINECS	211-091-3
CAS No.	629-45-8	Density	0.946 g/cm³
PSA	50.60000	LogP	3.96800
Solubility	Immiscible in water	Melting Point	-94 °C
Formula	C₈H₁₈S₂	Boiling Point	226 °C at 760 mmHg
Molecular Weight	178.363	Flash Point	93.3 °C
Transport Information	N/A	Appearance	clear colourless to very slightly brown liquid
Safety	26-36-7/9-37/39	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	Butyldisulfide (6CI,8CI);5,6-Dithiadecane;Di-n-butyl disulfide;Dibutyl disulfide;NSC 36626;n-Butyl disulfide;Butyl Disulfide;	Article Data	188

Butyl disulfide Synthetic route

: 109-79-5
1-butanethiol

: 629-45-8
dibutyl disulfide

Conditions

Conditions	Yield
With bis(2,2'-bipyridyl) copper(II) permanganate In dichloromethane for 0.166667h;	100%
With oxygen; vanadium(V) oxychloride In ethyl acetate at 20℃; for 3h;	100%
With water; bromine; silica gel In dichloromethane	99%

: 109-65-9
1-bromo-butane

: 629-45-8
dibutyl disulfide

Conditions

Conditions	Yield
With piperidinium thiotungstate In N,N-dimethyl-formamide at 25℃; for 1h;	99%
With benzyltriethylammonium tetrathiomolybdate In chloroform for 10h; Ambient temperature;	96%
With potassium 5-methyl-1,3,4-oxadiazole-2-thiolate In water at 25℃; for 1h;	94%

: 109-79-5
1-butanethiol

: 602-60-8
9-nitroanthracene

A: 629-45-8
dibutyl disulfide

B: 74851-72-2
9-Butylmercapto-anthracen

Conditions

Conditions	Yield
In ammonia at 60℃; for 5h;	A n/a B 94%

: 542-69-8
1-iodo-butane

: 629-45-8
dibutyl disulfide

Conditions

Conditions	Yield
With 1,2-bis(5-methylisoxazol-3-yl)hydrazine; sodium carbonate; thiourea In water; acetonitrile at 80℃; for 3h;	93%
With sodium sulfide; sulfur In chloroform; water at 25℃; for 2h;	91%
With (C6H5CH2N(Et)3)6Mo7S24 In chloroform at 20℃; for 8h;	89%

: sodium 4-(n-butyldithio)butanesulfinate

A: 629-45-8
dibutyl disulfide

B: 34915-82-7
disodium 4,4'-dithiobis(butanesulfinate)

Conditions

Conditions	Yield
With water at 25℃; for 48h;	A n/a B 92%

: 107-03-9
1-thiopropane

: 629-45-8
dibutyl disulfide

Conditions

Conditions	Yield
With magnetic ion exchanged Montmorillonite-k10 In tetrahydrofuran at 50℃; for 1h; Green chemistry;	91%

: 15459-87-7
thionitrous acid S-butyl ester

: 629-45-8
dibutyl disulfide

Conditions

Conditions	Yield
With air In hexane at 20℃; for 0.0833333h;	90%
In dichloromethane at 20℃; for 1h; Elimination; dimerization;

: 109-79-5
1-butanethiol

: 5675-04-7
1-butanesulfinic acid

: 629-45-8
dibutyl disulfide

Conditions

Conditions	Yield
With chloro-trimethyl-silane In chloroform for 1h; Ambient temperature;	89%

: 11-(4-Dimethylamino-2-methoxy-phenyl)-5,8,9,10,11,12-hexahydro-6H-7,12-diaza-cyclonona[a]indene-7,11-dicarboxylic acid 11-methyl ester 7-phenyl ester

A: 629-45-8
dibutyl disulfide

B: 5,8,9,10,11,12-Hexahydro-6H-7,12-diaza-cyclonona[a]indene-7,11-dicarboxylic acid 11-methyl ester 7-phenyl ester

Conditions

Conditions	Yield
With hydrogenchloride; n-butanethiol In methanol at 65℃; the chemical activities of various vinblastine models toward thiols;	A n/a B 89%

: 542-69-8
1-iodo-butane

: 17356-08-0
thiourea

: 629-45-8
dibutyl disulfide

Conditions

Conditions	Yield
With sodium carbonate In water; acetonitrile at 80℃; for 3h;	88%

Butyl disulfide Specification

The IUPAC name of Butyl disulfide is 1-(butyldisulfanyl)butane. With the CAS registry number 629-45-8, it is also named as n-Butyl disulfide. The product's EINECS is 211-091-3. It should be stored in sealed container and placed in cool and dry place which is away from oxidizing agents and fire. In addition, it is clear colourless to very slightly brown liquid. Its molecular formula is C₈H₁₈S₂ and molecular weight is 178.35. And the chemical is immiscible in water.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.96; (4)ACD/LogD (pH 7.4): 4.96; (5)ACD/BCF (pH 5.5): 3452.68; (6)ACD/BCF (pH 7.4): 3452.68; (7)ACD/KOC (pH 5.5): 11863.34; (8)ACD/KOC (pH 7.4): 11863.34; (9)H bond acceptors: 0; (10)H bond donors: 0; (11)Freely Rotating Bonds: 7; (12)Polar Surface Area: 50.6 Å²; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 55.1 cm³; (15)Molar Volume: 188.5 cm³; (16)Polarizability: 21.84×10^-24cm³; (17)Surface Tension: 32.9 dyne/cm; (18)Density: 0.946 g/cm³; (19)Flash Point: 93.3 °C; (20)Melting Point: -94 °C; (21)Enthalpy of Vaporization: 44.37 kJ/mol; (22)Boiling Point: 226 °C at 760 mmHg; (23)Vapour Pressure: 0.126 mmHg at 25 °C.

Preparation of Butyl disulfide: this chemical can be prepared by Butane-1-thiol and Butane-1-sulfinic acid.

This reaction needs reagent chlorotrimethylsilane and CHCl₃ at ambient temperature. The reaction time is 1 hour. The yield is 89 %.

Uses of Butyl disulfide: it can reacts with Dimethyldisulfane to get Butyl-methyl-disulfane.

This reaction needs NO, air and CD₃CN at temperature of 20 °C. The reaction time is 1 hour. The yield is 40 %.

When you are using this chemical, please be cautious about it as the following: this chemical is irritating to eyes, respiratory system and skin. When you use it, please wear suitable protective clothing, gloves and eye/face protection, and keep container tightly closed and in a well-ventilated place. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
SMILES:S(SCCCC)CCCC
InChI:InChI=1/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
InChIKey:CUDSBWGCGSUXDB-UHFFFAOYAU
Std. InChI:InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
Std. InChIKey:CUDSBWGCGSUXDB-UHFFFAOYSA-N

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