StartseiteMCPWorkbenchSkills
StartseiteWorkbenchBenachrichtigungenMein Bereich
Huagongshe Open Project：[email protected]KI-Anbindung: llms.txt · MCP-AnleitungDatenschutz · Nutzungsbedingungen · Supportv1.7.8
Zurück
HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 10452Erstellt: 27. Oktober 2026

1,4-Dithian

FEMA 3831 · P-DITHIANE · 1,4-DITHIANE · para-Dithiane · 1,4-DITHIANE 98% · 1，4-dithioalkane · 1 4-DITHIANE 97+% · diethylenedisulfide

https://huagongshe.com/de/chemical/10452

Molekülstruktur von 1,4-Dithian

Identifikatoren & physikalische Daten

CAS No.505-29-3
SummenformelC4H8S2
Durchschnittliche Molmasse120,2 g/mol
Monoisotopische Masse120,00674226 g/mol
SMILESC1CSCCS1
InChIKeyLOZWAPSEEHRYPG-UHFFFAOYSA-N
PubChem CID10452
ChEMBLCHEMBL3183037
ChEBICHEBI:540
EC No.208-007-2
DTXSIDDTXSID3024077
Lokaler Name1,4-Dithian

Chemische & physikalische Eigenschaften

XLogP1,3
Polarare Oberfläche (TPSA)50,6
H-Brücken-Donoren0
H-Brücken-Akzeptoren2
Frei drehbare Bindungen0
Schwere Atome6
Formalladung0
Komplexität26,5
StoffklassenOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesBoiling point
PestizidePesticide -> EPA IRIS
LogP (Verteilungskoeffizient)log Kow = 0.77
LebensmittelzusatzstoffeFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
AromastoffeEU Flavoring substances
Color/FormWhite crystals
LöslichkeitSoluble in ethanol, ether, carbon tetrachloride, acetic acid and carbon disulfide.In water, 3,000 mg/L at 25 °C3 mg/mL at 25 °Cslightly soluble in hot watersoluble in hot alcohol, oil(in ethanol)Chloroform (Sparingly), DMSO (Slightly)
Siedepunkt115.6 °C at 60 mm Hg199.00 to 200.00 °C. @ 760.00 mm Hg199-200 °C200 °C (lit.)
DecompositionWhen heated to decomposition it emits toxic vapors of /sulfur oxides/.
Schmelzpunkt112.3 °C112 - 113 °C107-113 °C (lit.)
Dampfdruck1.57 [mmHg]0.80 mm Hg at 25 °C
Dichte1.062 (estimate)
Brechungsindex1.5981 (estimate)
FEMA3831 | 1,4-DITHIANE
Lagerbedingungen2-8°C
Aggregatzustandsolid
Geruchat 0.10 % in propylene glycol. sulfurous solvent garlic onion pyridine
Geruchsartseafood
Spezifische WärmekapazitätCp(gas): 0.91 J/(g·K), at 25℃
JECFA Number456
Henry-Konstante2.4×10-1 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
StabilitätStable. Incompatible with strong oxidizing agents. Probably combustible.
InChI1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
InChIKeyLOZWAPSEEHRYPG-UHFFFAOYSA-N
SMILESC1CSCCS1
LogP (Verteilungskoeffizient)1.12
CAS Datenbank505-29-3(CAS DataBase Reference)
NIST chemische Informationen1,4-Dithiane(505-29-3)
EPA chemische Informationen1,4-Dithiane (505-29-3)

Sicherheit & Vorschriften

GHS-EinstufungWarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 77 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen1,4-Dithiane: Does not have an individual approval but may be used under an appropriate group standard
GefahrenübersichtA contaminant of mustard gasOccupational exposure may occur where mustard gas has been used or storedCauses ataxia, lacrimation, and crusts on eyes and nose in acute lethal studies of ratsAnatomic changes to nose, liver, and kidneys observed in 90-day gavage study of rats[HSDB] Safe when used as a flavoring agent in food[JECFA] Causes changes in bladder and spleen weight in 90-day intermittent oral studies of rats[RTECS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
EntsorgungsverfahrenSRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal, aquatic, and plant lifeand conformance with environmental and public health regulations.
ZielorganeNervous
ÖkotoxizitätswerteEC50 Daphnia magna (Water fleaintoxication, immobilization) 23.2 mg/L/24 hr /formulated product/ /Conditions of bioassay not specified in source examined/
UmweltverhaltenTERRESTRIAL FATE: Based on a classification scheme(1), a Koc value of 63(2), indicates that 1,4-dithiane is expected to have high mobility in soil(SRC). Volatilization of 1,4-dithiane from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 4.2X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 0.8 mm Hg(3), and water solubility, 3,000 mg/l(3). 1,4-Dithiane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(3). No biodegradation data were located for 1,4-dithiane(SRC,2006)

Anwendungen & Verwendung

Verwenden

1,4-Dithiane has been studied to be used as a way for more efficient rechargeable iron-air and nickel-iron batteries through small addition of organo-sulur compounds to metal electrodes.

however, its detection in environmental samples long after the release of mustard gas suggests it may persist in the environment(3).
AQUATIC FATE: Based on a classification scheme(1), a Koc value of 63(2), indicates that 1,4-dithiane is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 4.2X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 0.8 mm Hg(4), and water solubility, 3,000 mg/l(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 16 hours and 11 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 3(SRC), from a log Kow of 0.77(4) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). No biodegradation data were located for 1,4-dithiane(SRC,2006)
however, its detection in environmental samples long after the release of mustard gas suggests it may persist in the environment(4).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,4-dithiane, which has a vapor pressure of 0.80 mm Hg at 25 °C (2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,4-dithiane is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)
the half-life for this reaction in air is estimated to be 10 hours(SRC), calculated from its rate constant of 3.9X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3).
Unerwünschte WirkungenNeurotoxin - Other CNS neurotoxin
EPA IRIS Information1,4-DithianeNervous1 x 10 ^-2 mg/kg-day
Soil Adsorption/MobilityThe Koc value of 1,4-dithiane was reported as 63(1) in an unspecified soil. According to a classification scheme(2), this Koc value suggests that 1,4-dithiane is expected to have high mobility in soil(SRC).
Artificial Pollution Sources1,4-Dithiane's production and use as an organic synthesis reagent(1) may result in its release to the environment through various waste streams(SRC). 1,4-Dithiane has also been identified as an impurity and thermal decomposition product of mustard gas(2).
Environmental BiodegradationAEROBIC: No biodegradation data were located for 1,4-dithiane(SRC,2006)however, its detection in environmental samples long after the release of mustard gas suggests it is persistent in the environment(1).
Sediment/Soil ConcentrationsSOIL: 1,4-Dithiane was identified, not quantified, in soil samples, sheep wool, and a bomb casing in November 1988, from a region of Iraq near the Turkish and Iranian border(1). 1,4-Dithiane was identified, not quantified, in soil samples from Fort McClellan, Alabama(2).
Environmental BioconcentrationAn estimated BCF of 3 was calculated for 1,4-dithiane (SRC), using a log Kow of 0.77(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).
Volatilization from Water/SoilThe Henry's Law constant for 1,4-dithiane is estimated as 4.2X10-5 atm-cu m/mole(SRC), from its vapor pressure of 0.80 mm Hg and water solubility of 3,000 mg/L(1). This Henry's Law constant indicates that 1,4-dithiane is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 16 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 11 days(SRC). 1,4-Dithiane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Non-Human Toxicity Excerpts/LABORATORY ANIMALS: Acute Exposure/ At acutely lethal levels other signs and symptoms observed in rats/: ataxia, lacrimation, lethargy, crusty eyes and nosegastrointestinal, lung, and liver (females only)./LABORATORY ANIMALS: Subchronic or Prechronic Exposure/ In a 90-day study, CD strain rats were dosed with 1,4-dithiane by daily gavage at 0, 105, 210, and 420 mg/kg/day (30 rats/sex/dose) in order to calculate a suggested drinking water criterion. No overt toxicity, treatment-related mortality, or ophthalmologic changes were found. Treatment-related decreases were found in female amylase, sorbitol dehydrogenase, and reticulocyte count, and in LDH 1 in both sexes, in LDH 3 in the males, and in LDH 5 in both sexes. Treatment-related increases were found in female liver and in male kidney and male thymus weight. A treatment-related decrease in female brain weight was also found. Significant changes in organ weight of dosed animals compared to control organ weight were observed at the 105 mg/kg/day dose in the spleen of both sexes, female brain, and the male kidneys. Three organs showed compound-related anatomic changes: nose, liver, and kidney. Anisotrophic crystals of undetermined chemical composition were deposited in the olfactory nasal mucosa of both sexes. These crystals were not composed of 1,4-dithiane because 1,4-dithiane is very soluble in ethanol and would not have been present after the slide preparation process. The crystals were present in similar amounts in both sexes of the high and intermediate dose groups. In the low dose group, however, the crystals were present in greater amounts in the females. Crystals were not observed in the control animals. The other treatment-related anatomic abnormalities were eosinophilic cytoplasmic granulation of the convoluted renal tubule cells in the high dose males and minimal hypertrophy of the centrilobular region of the liver in the high dose females. The animal no-observed-effect-level was 105 mg/kg/day. This study reports a novel form of toxicity (deposition of anisotrophic crystals in the olfactory mucosa) from 1,4-dithiane administered by gavage. The chemical composition of the crystals and the absorption, distribution, metabolism, and excretion of 1,4-dithiane are unknown at present./GENOTOXICITY/ 1,3-Dithiane and 1,4-dithiane are the sulfur-containing Maillard reaction products (MRPs) which have been found in boiled beef extracts. In this study the genotoxicity of these products was examined using the Salmonella/microsomal test and the CHO/SCE assay. 1,3-Dithiane showed a potent direct-acting mutagenicity toward S. typhimurium TA 98 and TA 100, but 1,4-dithiane had a lower mutagenicity toward both tester strains. Both compounds were shown to be non-mutagenic with hepatic metabolic activation with the exception of 1,3-dithiane toward strain TA 100. To compare the mutagenic potential of 1,3-dithiane and 1,4-dithiane with other types of MRPs, 24 MRPs were examined for their mutagenicity to S. typhimurium TA 98 and TA 100 in the presence or absence of S9 mix. 2,6-Dimethylpyrazine, furan, 2-acetylpyrrole, and thiazole were shown to be mutagenic. However, these four MRPs exhibited a lower mutagenicity in TA 98 than 1,3-dithiane and 1,4-dithiane. Furthermore, SCE frequencies in CHO cells were very significantly induced by 1,3-dithiane in the absence of S9 mix, but the SCE-inducing capability of 1,3-dithiane was reduced or even disappeared with metabolic activation. 1,4-Dithiane did not significantly induce SCE frequencies in the presence or absence of S9 mix. Thus, we concluded that 1,3-dithiane was a potent mutagenic MRP in the Salmonella/microsomal test, whereas it was a weak SCE inducer in the CHO/SCE assay.
Wassergefährdungsklasse (WGK)2
TSCA-Inventar-StatusTSCA listed
UN-TransportnummerUN 3335
RTECS-Nr.JO5069000
R-Sätze (R)36/37/38
GefahrensymboleXi
Sicherheitshinweise (S)26-36
Lagerklasse11 - Combustible Solids
Gefahrstoffdaten505-29-3(Hazardous Substances Data)
GefahrenklasseEye Irrit. 2Skin Irrit. 2STOT SE 3