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Diethyl disulfide

HCID 8077
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
110-81-6
Standard SMILES
CCSSCC
InChIKey
CETBSQOFQKLHHZ-UHFFFAOYSA-N
Molecular formula
C4H10S2
Average molar mass
122.3 g/mol
Monoisotopic mass
122.02239232

Overview

Diethyl disulfide is an organic disulfide.

Names & identifiers

Preferred name
Diethyl disulfide
IUPAC
(ethyldisulfanyl)ethane
English name
Diethyl disulfide
Molecular formula
C4H10S2
Molecular weight
122.25

Names & synonyms

DIETHYL DISULFIDE110-81-6Ethyl disulfideDisulfide, diethyl(ethyldisulfanyl)ethaneDiethyl disulphideEthyldithioethane3,4-DithiahexaneEthyl disulphideDiethyldisulfidDiethyldisulfid [Czech]NSC 8839
Show more names
DETC1,2-diethyldisulfaneSODIUM N,N-DIETHYLDITHIOCARBAMATE TRIHYDRATEDIETHYLDISULFANECUPRAL(C2H5S)2JACS-110-81-6
1,1'-dithiodiethaneEINECS 203-805-7X2SFL51MH0AI3-32579Ethyl disulfide (8CI)NSC-8839DIETHYL DISULFIDE [FHFI]DTXSID3051464

Database identifiers

CAS
110-81-6
PubChem CID
8077
DTXSID
DTXSID3051464
ChEBI
CHEBI:179050
UNII
X2SFL51MH0
EC Number
203-805-7
Nikkaji
J5.101B

Properties

Computed structural propertiesFilling in

XLogP
1.6
Topological polar surface area
50.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
6
Formal charge
0
Complexity
17.5

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.990-0.996
Flavoring AgentsEU Flavoring substances
Solubility · 3 items

0.3 mg/mL at 25 °C

Practically insoluble to insoluble in water

Soluble (in ethanol)

Boiling Point · 2 items

152.00 °C. @ 760.00 mm Hg

151-152 °C

Melting Point-101.5 °C
Vapor Pressure4.28 [mmHg]
Refractive Index1.502-1.508

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 6 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 164 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

Hazard information

Regulatory Information · 4 items

Chemical: Disulfide, diethyl

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 29-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/20037

Ethyl disulphide: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

A mild skin and moderate eye irritant; Causes changes in brain weight and weight loss in 10-day intermittent inhalation studies of rats; [RTECS] Safe when used as a flavoring agent in food; [EFSA] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Dimethyl disulfide.

Hazard Classes and Categories · 2 items

Flam. Liq. 3 (100%)

Flammable liquids - Category 3

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

UsesUsed as a flavoring agent; [FDA]
Use Classification · 4 items

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 InformationDisulfide, diethyl: ACTIVE

Applications

UsesDiethyl sulfide is used as a solvent for anhydrous minerals and in plating baths for gold and silver

Upstream & downstream products

Upstream raw materials

SulfurTrapDisodiumValveMolybdenum disulfide1-ethylsulfinylsulfanylethaneethanesulfinyl chlorideMethyl hydrazodicarboxylateHydrochloric acid

Related reactions

71 records
New reaction record
HRID 8511 reaction equation
HRID 8511As reactantuspto-grants-2006_08
HRID 11957 reaction equation
HRID 11957As reactantuspto-grants-2006_08
HRID 86324 reaction equation
HRID 86324As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 94642 reaction equation
HRID 94642As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 106364 reaction equation
HRID 106364As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 108791 reaction equation
HRID 108791As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 114662 reaction equation
HRID 114662As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 142313 reaction equation
HRID 142313As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
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Compound notes

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Physical Description · 3 items

Light yellow liquid with a stench; [Sigma-Aldrich MSDS]

Liquid

Colourless to yellowish liquid; Onion/cabbage odour

Physicochemical properties

Melting point
95 · 95-98.5 °C(lit.)
Boiling point
151 · 151-153 °C (lit.)
Density
0.993 g/mL · 0.993 g/mL at 25 °C (lit.)
vapor density
5.9 · 5.9 (vs air)
vapor pressure
5.7 hPa · 5.7 hPa (25 °C)
FEMA
4093 · 4093 | DIETHYL DISULFIDE
refractive index
20 · n20/D 1.506(lit.)
FLAVIS Number
12.012 · 12.012 | Diethyl disulfide
Flash point
104 °F · 104 °F
storage temp.
30 °C · Store below +30°C.
solubility
2 O: · H2O: passes test
form
liquid
color
Colorless to Light yellow to Light orange
Odor
0.1 % · at 0.10 % in triacetin. gassy ripe onion greasy garlic
Odor Type
alliaceous
Odor Threshold
0.002 ppm · 0.002ppm
biological source
synthetic
Water Solubility
Soluble in water.
Specific Heat Capacity
1.67 J/ · Cp(liquid): 1.67 J/(g·K), at 25℃
JECFA Number
1699 · 1699
BRN
1098273 · 1098273
Henry's Law Constant
3.7 · 3.7×10-3 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
Dielectric constant
18.9 · 18.9(19℃)
Major Application
flavors and fragrances
InChI
1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3
InChIKey
CETBSQOFQKLHHZ-UHFFFAOYSA-N
SMILES
CCSSCC
LogP
2.86 · 2.86
CAS DataBase Reference
110 · 110-81-6(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS)
DIETHYL DISULFIDE
FDA UNII
2 SFL51MH0 · X2SFL51MH0
NIST Chemistry Reference
Disulfide, diethyl(110-81-6)
EPA Substance Registry System
Diethyl disulfide (110-81-6)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
2 · GHS02,GHS07
Signal word
Warning
Hazard statements
226 · H226-H315-H319-H335
Precautionary statements
210 · P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
target organs
Respiratory system
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes
Xn,Xi
Risk Statements
22 · 22-38-41-36/37/38-10
Safety Statements
26 · 26-39-37/39-16-36
RIDADR
1993 · UN 1993 3/PG 3
WGK Germany
3 · 3
RTECS
1925000 · JO1925000
TSCA
TSCA listed
HS Code
2930 · 2930 90 98
HazardClass
3 · 3
PackingGroup
III
Storage Class
3 · 3 - Flammable liquids
Hazard Classifications
2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Toxicity
50 orally · LD50 orally in Rabbit: 2030 mg/kg
REACH Registrations
Active
Limited Quantities
5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
tsca
TSCA listed
rtecs
JO1925000
ridadr
UN 1993 3/PG 3
hs_code
2930 90 98
Toxicity
LD50 orally in Rabbit: 2030 mg/kg
risk_code
22-38-41-36/37/38-10
Signal word
Warning
Symbol(GHS)
GHS02,GHS07
hazard_code
Xn,Xi
safety_code
26-39-37/39-16-36
hazard_class
3
Storage Class
3 - Flammable liquids
packing_group
III
target organs
Respiratory system
Hazard statements
H226-H315-H319-H335
Limited Quantities
5.0 L (1.3 gallons) (liquid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations
Active
Hazard Classifications
Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements
P210-P233-P240-P241-P303+P361+P353-P305+P351+P338

Downstream products

Ethyl ziramEthylicinQuinalphosEthyl methyl disulfide

Additional notes

DefinitionChEBI: Diethyl disulfide is an organic disulfide.