1,3-dimercaptopropane

Description

1,3-Propanedithiol is identified by CAS 109-80-8, molecular formula C3H8S2 and molecular weight 108.01 g/mol. UNII R4LUJ82U52; ChEBI 44864; InChIKey ZJLMKPKYJBQJNH-UHFFFAOYSA-N. Boiling Point: 336 °F at 760 mmHg (NTP, 1992); Boiling Point: 169.00 to 173.00 °C. @ 760.00 mm Hg; Boiling Point: 169-173 °C; 105 °C (100 mm Hg); 63 °C (15 mm Hg).

Identification

CAS Registry Number	109-80-8
PubChem CID	8013
Molecular formula	C3H8S2
Molecular weight	108.01 g/mol
IUPAC name	propane-1,3-dithiol
InChIKey	ZJLMKPKYJBQJNH-UHFFFAOYSA-N
UNII (FDA)	R4LUJ82U52
ChEBI ID	CHEBI:44864
FEMA number	3588
JECFA number	535

Computed Descriptors

Molecular Weight	108.23
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	108.00674260
Monoisotopic Mass	108.00674260
Topological Polar Surface Area	2
Heavy Atom Count	5
Formal Charge	0

Physical & Chemical Properties

Boiling Point	336 °F at 760 mmHg (NTP, 1992)
Boiling Point	169.00 to 173.00 °C. @ 760.00 mm Hg
Boiling Point	169-173 °C; 105 °C (100 mm Hg); 63 °C (15 mm Hg)
Melting Point	-110 °F (NTP, 1992)
Melting Point	-79 °C
Flash Point	138 °F (NTP, 1992)
Density	1.077-1.078 (d20/4)
Vapor Pressure	22.8 [mmHg]
Refractive Index	1.537-1.539

Physical description & handling notes

• 1,3-dimercaptopropane is a clear orange oil with a disagreeable odor. (NTP, 1992)
• Liquid with a disagreeable odor; [Merck Index] Clear orange liquid; [NTP] Clear colorless to pale yellow liquid; [Acros Organics MSDS]
• Liquid
• liquid with odour of sulfur or meat
• less than 1 mg/mL at 70 °F (NTP, 1992)
• insoluble in water; miscible in fat

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Savory No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	7.1% (11 / 154)

GHS Hazard Classification

GHS notification summary	7.1% (11 / 154)
Reported hazard statements	H302 (16.9%), H315 (85.7%), H319 (83.8%), H335 (83.1%)

Documented Uses

• Used as a reagent in the manufacture of thioketals and thioacetals; [NTP] Used as a flavoring agent; [FDA]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index

Synonyms

1,3-Propanedithiol; Propane-1,3-dithiol; 109-80-8; 1,3-DIMERCAPTOPROPANE; Trimethylene dimercaptan; Dithiotrimethyleneglycol; Trimethylenedithiol; Trimethylenedithioglycol; 1,3-Propanedimercaptan; 1,3-propane dithiol; FEMA No. 3588; R4LUJ82U52; 1,3-TRIMETHYLENEDITHIOL; DTXSID0059376; CHEBI:44864; RefChem:72944

Frequently Asked Questions

What are the CAS number and molecular formula of 1,3-Propanedithiol?

CAS 109-80-8; molecular formula C3H8S2; molecular weight 108.01 g/mol.

What other names is 1,3-Propanedithiol known by?

1,3-Propanedithiol, Propane-1,3-dithiol, 109-80-8, 1,3-DIMERCAPTOPROPANE, Trimethylene dimercaptan, Dithiotrimethyleneglycol.

What is the regulatory status of 1,3-Propanedithiol?

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

Is 1,3-Propanedithiol classified as hazardous?

7.1% of GHS notifications report no hazard classification (11 of 154).

What are the key physical properties of 1,3-Propanedithiol?

Boiling Point: 336 °F at 760 mmHg (NTP, 1992); Boiling Point: 169.00 to 173.00 °C. @ 760.00 mm Hg; Boiling Point: 169-173 °C; 105 °C (100 mm Hg); 63 °C (15 mm Hg); Melting Point: -110 °F (NTP, 1992).

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.