Propan-1,3-dithiol
1,3-Propanedithiol
Grundinformationen
- CAS
109-80-8- Standard-SMILES
SCCCS- InChIKey
ZJLMKPKYJBQJNH-UHFFFAOYSA-N- Summenformel
- C3H8S2
- Durchschnittliche Molmasse
- 108,23 g/mol
- Monoisotopische Masse
- 108,0067426
Überblick
1,3-dimercaptopropane is a clear orange oil with a disagreeable odor. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 1,3-Propanedithiol
- IUPAC
- propane-1,3-dithiol
- Lokaler Name
- Propan-1,3-dithiol
- Englischer Name
- 1,3-Dimercaptopropane
- Summenformel
- C3H8S2
- Molmasse
- 108.23
Namen und Synonyme
1,3-Propanedithiol109-80-8Propane-1,3-dithiol1,3-DIMERCAPTOPROPANETrimethylene dimercaptanDithiotrimethyleneglycolTrimethylenedithiolTrimethylenedithioglycol1,3-Propanedimercaptan1,3-propane dithiolFEMA No. 3588R4LUJ82U52
Weitere Namen anzeigen
PDTFEMA 35881,3-dimercaptopropan1,3-diethyl thiol1,3-DITHIOPROPANE1,3-propyldithiol
1,3-TRIMETHYLENEDITHIOLDTXSID0059376CHEBI:44864RefChem:72944DTXCID5033129203-706-9MFCD00004904NDR-132
Datenbank-Bezeichner
- CAS
109-80-8- PubChem CID
- 8013
- DTXSID
DTXSID0059376- ChEBI
CHEBI:44864- UNII
- R4LUJ82U52
- EC Number
- 203-706-9
- Nikkaji
- J4.503I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 5
- Formalladung
- 0
- Komplexität
- 12,4
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Thiols
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.0722 at 68 °F (NTP, 1992) - Denser than water; will sink
1.077-1.078 (d20/4)
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 70 °F (NTP, 1992)
insoluble in water; miscible in fat
(in ethanol)
Flash Point138 °F (NTP, 1992)
Boiling Point
336 °F at 760 mmHg (NTP, 1992)
169.00 to 173.00 °C. @ 760.00 mm Hg
169-173 °C; 105 °C (100 mm Hg); 63 °C (15 mm Hg)
Melting Point
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 7.1% (11 of 154) of reports.
Warning
H302 (16.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 154 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 1,3-Propanedithiol
REACH registered substance: Propane-1,3-dithiol (EC: 203-706-9)
1,3-Propanedithiol: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelFlammable Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include skin, eye, mucous membrane and upper respiratory tract irritation.
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin, eye, mucous membrane, and upper respiratory tract irritant; [NTP] May cause irritation and CNS effects; [Acros Organics MSDS] See Thiols.
Reactive GroupSulfides, Organic
Reactivity AlertsHighly Flammable
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed 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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1,3-Propanedithiol: ACTIVE
Anwendungen
OccurrenceReported found in cooked or boiled beef.
Verwenden1,3-Propanedithiol is used as a reagent in the preparation of thioketals and thioacetals. It acts as a flavoring agent. It is used as a precursor in the synthesis of cyclic dithioacetal (1,3-dithiane) derivatives of carbonyl compounds. It is involved in the preparation of diiron propanedithiolate hexacarbonyl by reacting reaction with triiron dodecacarbonyl. Further, it is used for the protection of aldehydes and ketones through their reversible formation of dithianes. In addition to this, it reacts with metal ions to form chelate rings.
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