Diallyl trisulfide

Description

Diallyl trisulfide is identified by CAS 2050-87-5, molecular formula C6H10S3 and molecular weight 177.99 g/mol. UNII 0ZO1U5A3XX; ChEBI 78492; InChIKey UBAXRAHSPKWNCX-UHFFFAOYSA-N. Boiling Point: 112.00 to 120.00 °C. @ 16.00 mm Hg; Boiling Point: 112-120 °C (16 mm Hg); 95-97 °C (5 mm Hg); 70 °C (1.0 mm Hg); Density: 1.135-1.170.

Identification

CAS Registry Number	2050-87-5
PubChem CID	16315
Molecular formula	C6H10S3
Molecular weight	177.99 g/mol
IUPAC name	3-(prop-2-enyltrisulfanyl)prop-1-ene
InChIKey	UBAXRAHSPKWNCX-UHFFFAOYSA-N
UNII (FDA)	0ZO1U5A3XX
ChEBI ID	CHEBI:78492
FEMA number	3265
JECFA number	587

Computed Descriptors

Molecular Weight	178.3
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	177.99446384
Monoisotopic Mass	177.99446384
Topological Polar Surface Area	75.9
Heavy Atom Count	9
Formal Charge	0

Physical & Chemical Properties

Boiling Point	112.00 to 120.00 °C. @ 16.00 mm Hg
Boiling Point	112-120 °C (16 mm Hg); 95-97 °C (5 mm Hg); 70 °C (1.0 mm Hg)
Density	1.135-1.170
Refractive Index	1.600-1.620

Physical description & handling notes

• Liquid
• yellow liquid with disagreeable odour
• insoluble in water and alcohol; miscible with ether
• (in ethanol)
• 126.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Savory GARLIC EXTRACT

GHS Hazard Classification

Reported hazard statements	H302 (97.4%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Information on 10 consumer products that contain Garlic extract in the following categories is provided:
• Substances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.
• Substances that lower the levels of certain LIPIDS in the BLOOD. They are used to treat HYPERLIPIDEMIAS.
• Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Synonyms

Diallyl trisulfide; 2050-87-5; ALLYL TRISULFIDE; Allitridin; Trisulfide, di-2-propenyl; Di-2-propenyl trisulfide; allitridum; diallyltrisulfane; FEMA No. 3265; bis(prop-2-en-1-yl)trisulfane; 3-(prop-2-enyltrisulfanyl)prop-1-ene; DTXSID9045972; 0ZO1U5A3XX; NSC651936; ALLITRIDE; NSC-651936

Frequently Asked Questions

What are the CAS number and molecular formula of Diallyl trisulfide?

CAS 2050-87-5; molecular formula C6H10S3; molecular weight 177.99 g/mol.

What other names is Diallyl trisulfide known by?

Diallyl trisulfide, 2050-87-5, ALLYL TRISULFIDE, Allitridin, Trisulfide, di-2-propenyl, Di-2-propenyl trisulfide.

What is the regulatory status of Diallyl trisulfide?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Diallyl trisulfide classified as hazardous?

Hazard statements reported: H302.

What are the key physical properties of Diallyl trisulfide?

Boiling Point: 112.00 to 120.00 °C. @ 16.00 mm Hg; Boiling Point: 112-120 °C (16 mm Hg); 95-97 °C (5 mm Hg); 70 °C (1.0 mm Hg); Density: 1.135-1.170; Refractive Index: 1.600-1.620.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.