Dibutyl sulfide

HCID 11002
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Basic information

CAS
544-40-1
Standard SMILES
CCCCSCCCC
InChIKey
HTIRHQRTDBPHNZ-UHFFFAOYSA-N
Molecular formula
C8H18S
Average molar mass
146.3 g/mol
Monoisotopic mass
146.11292158

Overview

Dibutyl sulfide is an aliphatic sulfide.

Names & identifiers

Preferred name
Dibutyl sulfide
IUPAC
1-butylsulfanylbutane
English name
Dibutyl sulfide
Molecular formula
C8H18S
Molecular weight
146.29

Names & synonyms

Dibutyl sulfide544-40-1Butyl sulfiden-Butyl sulfideButane, 1,1'-thiobis-Butyl monosulfide5-THIANONANEDibutyl thioether1-(Butylsulfanyl)butaneFEMA No. 2215DTXSID60220583E3H471GA3
Show more names
FEMA 2215dibutylsulfanen-Dibutyl sulfideDIBUTYL SULPHIDE(n-C4H9)2S'LGC' (4000)Thianonane-5
NSC-8460DTXCID902058RefChem:132948208-870-5ButylthiobutaneDi-n-butyl sulfide1-butylsulfanylbutaneDi-n-butylsulfide

Database identifiers

CAS
544-40-1
PubChem CID
11002
DTXSID
DTXSID6022058
ChEMBL
CHEMBL3561568
ChEBI
CHEBI:169705
UNII
3E3H471GA3
EC Number
208-870-5
Nikkaji
J6.416E

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
25.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
6
Heavy atoms
9

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Butyl sulfide) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.832-0.840
Flavoring AgentsEU Flavoring substances

Physicochemical properties

Melting point
-76 °C · -76 °C (lit.)
Boiling point
188 · 188-189 °C (lit.)
Density
0.838 g/mL · 0.838 g/mL at 25 °C (lit.)
vapor density
5.07 · 5.07 (vs air)
vapor pressure
5.17 mm · 5.17 mm Hg ( 37.7 °C)
refractive index
20 · n20/D 1.452(lit.)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 73.3% (239 of 326) of all reports.

Warning

H315 (26.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 326 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Butane, 1,1'-thiobis-

Regulation (EC) No 1831/2003 (amended)

Butane, 1,1'-thiobis-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Dimethyl sulfide and Diethyl sulfide.
Hazard Classes and CategoriesSkin Irrit. 2 (26.7%)

Safety data

F
13
PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
2
tsca
TSCA listed
rtecs
ER6417000
ridadr
2810

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

UsesUsed as a flavoring agent; [FDA]
Use Classification · 5 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationButane, 1,1'-thiobis-: ACTIVE
Applications · 4 items

DescriptionDibutyl sulfide (also named as butyl sulfide; N-butyl sulfide; Di-n-butyl sulfide; butylthiobutane), a colorless to pale yellow clear liquid, is a symmetric thioether. Dibutyl sulfide is found in raw cabbage, boiled and cooked beef, and some varieties of mushroom. Dibutyl sulfide is typically used as a flavoring agent. As a thioether, dibutyl sulfide has applications in organic synthesis as a solvent as well as a reagent. It is used to synthesize specific compound classes including property-enhancing additives, pharmacological drugs, chemical resistant polymers, detergents, and rubber antioxidants. Dibutyl sulfide can also be used as an agricultural intermediate, a sulfiding agent, a refinery catalyst, a lubricant additive, a gas odorant, and a processing aid in mining applications. Furthermore, it can be used as an internal standard in X-ray fluorescence spectrometry (XRF) measurements of sulfur in oils and other liquid hydrocarbon matrices.

OccurrenceReported found in raw cabbage, cooked beef and mushrooms.

UsesDi-n-butyl sulfide is generally used as an agricultural intermediate, a sulfiding agent, a refinery catalyst, a lubricant additive, a gas odorant and a processing aid in mining applications. It finds application as an internal standard in X-ray fluorescence spectrometry (XRF) measurements of sulfur in oils and other liquid hydrocarbon matrices.

General DescriptionButyl sulfide is a volatile sulfur compound that can be used as a flavoring agent.

Preparation methods

PreparationFrom butyl bromide and sodium sulfide in boiling ethanol; according to some authors two forms exist, exhibiting different boiling points but identical solubilities in various solvents; both forms are insoluble in water.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes

DefinitionChEBI: Dibutyl sulfide is an aliphatic sulfide.

Related reactions

24 records
New reaction record

Compound notes

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CAS 544-40-1 Dibutyl sulfide (HCID 11002)｜Huagongshe