1,4-Dithiane

Description

1,4-Dithiane is identified by CAS 505-29-3, molecular formula C4H8S2 and molecular weight 120.01 g/mol. UNII 3274B1T5A0; ChEBI 540; InChIKey LOZWAPSEEHRYPG-UHFFFAOYSA-N. Boiling Point: 115.6 °C at 60 mm Hg; Boiling Point: 199.00 to 200.00 °C. @ 760.00 mm Hg; Boiling Point: 199-200 °C.

Identification

CAS Registry Number	505-29-3
PubChem CID	10452
Molecular formula	C4H8S2
Molecular weight	120.01 g/mol
IUPAC name	1,4-dithiane
InChIKey	LOZWAPSEEHRYPG-UHFFFAOYSA-N
UNII (FDA)	3274B1T5A0
ChEBI ID	CHEBI:540
FEMA number	3831
JECFA number	456

Computed Descriptors

Molecular Weight	120.2
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	120.00674260
Monoisotopic Mass	120.00674260
Topological Polar Surface Area	50.6
Heavy Atom Count	6
Formal Charge	0

Physical & Chemical Properties

Boiling Point	115.6 °C at 60 mm Hg
Boiling Point	199.00 to 200.00 °C. @ 760.00 mm Hg
Boiling Point	199-200 °C
Melting Point	112.3 °C
Melting Point	112 - 113 °C
Solubility	In water, 3,000 mg/L at 25 °C
Solubility	3 mg/mL at 25 °C
Vapor Pressure	1.57 [mmHg]
Vapor Pressure	0.80 mm Hg at 25 °C
LogP	log Kow = 0.77

Physical description & handling notes

• White solid; [HSDB] White solid with a strong offensive odor; [Alfa Aesar MSDS]
• Solid
• white to off-white crystals
• White crystals
• Soluble in ethanol, ether, carbon tetrachloride, acetic acid and carbon disulfide.
• slightly soluble in hot water;soluble in hot alcohol, oil

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent No safety concern at current levels of intake when used as a flavouring agent TRS 896-JECFA 53/32

GHS Hazard Classification

Reported hazard statements	H315 (100%), H319 (100%), H335 (100%)

Documented Uses

• Associated with production and storage of munitions; [ChemIDplus] Used in organic synthesis; [HSDB] Used as flavoring agent; [JECFA]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Interaction of dichloroethyl sulfide with sodium or potassium sulfide.
• A common degradation product of HD (purified form of sulfur mustard) that persists in the environment.

Synonyms

1,4-DITHIANE; 505-29-3; p-Dithiane; 1,4-Dithiacyclohexane; Diethylene disulfide; p-Dithane; p-Dithiin, tetrahydro-; DTXSID3024077; NSC-24178; CHEBI:540; 3274B1T5A0; DTXCID304077; FEMA NO. 3831; RefChem:73347; 208-007-2; para-Dithiane

Frequently Asked Questions

What are the CAS number and molecular formula of 1,4-Dithiane?

CAS 505-29-3; molecular formula C4H8S2; molecular weight 120.01 g/mol.

What other names is 1,4-Dithiane known by?

1,4-DITHIANE, 505-29-3, p-Dithiane, 1,4-Dithiacyclohexane, Diethylene disulfide, p-Dithane.

What is the regulatory status of 1,4-Dithiane?

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

Is 1,4-Dithiane classified as hazardous?

Hazard statements reported: H315, H319, H335.

What are the key physical properties of 1,4-Dithiane?

Boiling Point: 115.6 °C at 60 mm Hg; Boiling Point: 199.00 to 200.00 °C. @ 760.00 mm Hg; Boiling Point: 199-200 °C; Melting Point: 112.3 °C.

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.