1,3-Propanedithiol (CAS 109-80-8) — formula C3H8S2, molecular weight 108.01 g/mol.
Documented applications: Uses: Used as a reagent in the manufacture of thioketals and thioacetals, [NTP] Used as a flavoring agent, [FDA], Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: 1, 3-Propanedithiol: ACTIVE.
1,3-Propanedithiol is a chemical compound with CAS registry number 109-80-8 and molecular formula C3H8S2 (molecular weight 108.01 g/mol).
CAS number: 109-80-8
Its molecular formula C3H8S2 comprises 3 C, 8 H, 2 S atoms.
Also known as: 1,3-Propanedithiol · 1,3-dimercaptopropane
The CAS registry number of 1,3-Propanedithiol is 109-80-8.
Molecular formula C3H8S2, molecular weight 108.01 g/mol.
It is also registered under: 1,3-Propanedithiol, 1,3-dimercaptopropane.
Recorded applications: Uses: Used as a reagent in the manufacture of thioketals and thioacetals, [NTP] Used as a flavoring agent, [FDA], Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: 1, 3-Propanedithiol: ACTIVE.
Public-database records for 1,3-Propanedithiol (CAS 109-80-8), reproduced here for independent cross-checking.
| GHS notification summary | 7.1% (11 / 154) |
|---|---|
| Reported hazard statements | H302 (16.9%), H315 (85.7%), H319 (83.8%), H335 (83.1%) |
This chemical does not meet GHS hazard criteria for 7.1% (11 of 154) of reports.
H302 (16.9%): Harmful if swallowed [Warning Acute toxicity, oral]
| 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) |
| 沸点 | 336 °F at 760 mmHg (NTP, 1992) |
|---|---|
| 沸点 | 169.00 to 173.00 °C. @ 760.00 mm Hg |
| 沸点 | 169-173 °C; 105 °C (100 mm Hg); 63 °C (15 mm Hg) |
| 熔点 | -110 °F (NTP, 1992) |
| 熔点 | -79 °C |
| 闪点 | 138 °F (NTP, 1992) |
| 密度 | 1.077-1.078 (d20/4) |
| 蒸气压 | 22.8 [mmHg] |
| 折射率 | 1.537-1.539 |
| CAS Registry Number | 109-80-8 |
|---|---|
| PubChem CID | 8013 |
| 分子式 | C3H8S2 |
| 分子量 | 108.01 g/mol |
| IUPAC 名称 | propane-1,3-dithiol |
| InChIKey | ZJLMKPKYJBQJNH-UHFFFAOYSA-N |
| UNII（FDA） | R4LUJ82U52 |
| ChEBI 编号 | CHEBI:44864 |
| FEMA 编号 | 3588 |
| JECFA 编号 | 535 |
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
| 分子量 | 108.23 |
|---|---|
| XLogP3 | 1.2 |
| 氢键供体数 | 2 |
| 氢键受体数 | 2 |
| 可旋转键数 | 2 |
| 精确质量 | 108.00674260 |
| 单同位素质量 | 108.00674260 |
| 拓扑极性表面积 | 2 |
| 重原子数 | 5 |
| 形式电荷 | 0 |
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. 沸点: 336 °F at 760 mmHg (NTP, 1992); 沸点: 169.00 to 173.00 °C. @ 760.00 mm Hg; 沸点: 169-173 °C; 105 °C (100 mm Hg); 63 °C (15 mm Hg).
Source: PubChem / Wikidata; the batch COA governs where values differ.
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