Grundinformationen
- Standard-SMILES
C1CCC(SSC2CCCCC2)CC1- InChIKey
ODHAQPXNQDBHSH-UHFFFAOYSA-N- Summenformel
- C12H22S2
- Durchschnittliche Molmasse
- 230,4 g/mol
- Monoisotopische Masse
- 230,11629305
Namen und Bezeichner
- Bevorzugter Name
- Dicyclohexyl disulfide
- IUPAC
- (cyclohexyldisulfanyl)cyclohexane
- Lokaler Name
- Dicyclohexyldisulfid
- Englischer Name
- Cyclohexyl disulfide
- Summenformel
- C12H22S2
- Molmasse
- 230.43
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
2550-40-5- PubChem CID
- 17356
- DTXSID
DTXSID4047628- ChEMBL
CHEMBL3188833- ChEBI
CHEBI:166589- UNII
- 6G1A0K504Q
- EC Number
- 219-851-6
- Nikkaji
- J23.487G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,5
- Polarare Oberfläche (TPSA)
- 50,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 128
Experimentelle und physikochemische Eigenschaften
Solubility
insoluble in water; slightly soluble in alcohol; soluble in fat
(in ethanol)
Boiling Point
162.00 to 163.00 °C. @ 6.00 mm Hg
162-163 °C (6 mm Hg)
Physikochemische Eigenschaften
- Schmelzpunkt
- 127 · 127-130 °C
- Siedepunkt
- 162 · 162-163 °C6 mm Hg(lit.)
- Dichte
- 1.046 g/mL · 1.046 g/mL at 25 °C(lit.)
- FEMA
- 3448 · 3448 | DICYCLOHEXYL DISULFIDE
- Brechungsindex
- 20 · n20/D 1.545(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Light yellow to Light orange
- Geruch (Odor)
- 0.1 % · at 0.10 % in propylene glycol. alliaceous onion egg nut skin coffee clam crab
- Geruchsart
- alliaceous
- Wasserlöslichkeit
- Immiscible with water.
- JECFA Number
- 575 · 575
- BRN
- 1905920 · 1905920
- Henry's Law Constant
- 2.5 · 2.5×10-3 mol/(m3Pa) at 25℃, HSDB (2015)
- InChIKey
- ODHAQPXNQDBHSH-UHFFFAOYSA-N
- LogP
- 6.41 · 6.41
- CAS Datenbank
- 2550 · 2550-40-5(CAS DataBase Reference)
- EPA chemische Informationen
- Disulfide, dicyclohexyl (2550-40-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (1 of 130) of reports.
Warning
H315 (99.2%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (99.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (99.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 130 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 130 reports by companies.;There are 6 notifications provided by 129 of 130 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: Disulfide, dicyclohexyl
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Disulfide, dicyclohexyl: Does not have an individual approval but may be used under an appropriate group standard
Sicherheit und Schutzausrüstung
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Toxikologische Informationen
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 7.3X10+4(SRC), determined from an estimated log Kow of 6.41(2,SRC) and a regression-derived equation(3), indicates that dicyclohexyl disulfide is expected to be immobile in soil(SRC). Volatilization of dicyclohexyl disulfide from moist soil surfaces may be important(SRC) given an estimated Henry's Law constant of 4.0X10-3 atm-cu m/mole(SRC), using a fragment constant estimation method(4). However, volatilization from moist soil surfaces is expected to be attenuated by adsorption to organic matter(SRC). Dicyclohexyl disulfide is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 5.5X10-4 mm Hg(SRC), determined from a fragment constant method(5). Biodegradation data were not available for dicyclohexyl disulfide(SRC).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 7.3X10+4(SRC), determined from an estimated log Kow of 6.41(2,SRC) and a regression-derived equation(3), indicates that dicyclohexyl disulfide is expected to adsorb to suspended solids and sediment in water(SRC). Dicyclohexyl disulfide is expected to volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 4.0X10-3 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Estimated volatilization half-lives for a model river and model lake are 4.8 hours and 6.1 days, respectively(3,SRC). However, adsorption to suspended solids and sediment in the water column is expected to attenuate this process(SRC). The volatilization half-life from a model pond 2 m deep is estimated to be about 2.3 days ignoring adsorption(5); when considering maximum adsorption, the volatilization half-life increases to approximately 23 years(5). According to a classification scheme(6), an estimated BCF of 4.4X10+4(3,SRC), from an estimated log Kow(2,SRC), suggests the potential for bioconcentration in aquatic organisms is very high(SRC). Biodegradation data were not available for dicyclohexyl disulfide(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), dicyclohexyl disulfide, which has an estimated vapor pressure of 5.5X10-4 mm Hg at 25 °C(2,SRC), is expected to exist solely as a will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase dicyclohexyl disulfide 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 1.4 hours(3,SRC). Particulate-phase dicyclohexyl disulfide may be physically removed from the air by wet and dry deposition(SRC).
Soil Adsorption/Mobility
The Koc of dicyclohexyl disulfide is estimated as approximately 7.3X10+4(SRC), using an log Kow of 6.41(1) and a regression-derived equation(2,SRC). According to a classification scheme(3), this estimated Koc value suggests that dicyclohexyl disulfide is expected to be immobile in soil(SRC).
Environmental Bioconcentration
An estimated BCF of 4.4X10+4 was calculated for dicyclohexyl disulfide(SRC), using an estimated log Kow of 6.41(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is very high(SRC).
Volatilization from Water/Soil
The Henry's Law constant for dicyclohexyl disulfide is estimated as 4.0X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that dicyclohexyl disulfide is expected to volatilize rapidly from water surfaces(2,SRC). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is approximately 4.8 hours(2,SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is approximately 6.1 days(2,SRC). The volatilization half-life from a model pond 2 m deep is estimated to be about 2.3 days ignoring adsorption(3); when considering maximum adsorption, the volatilization half-life increases to about 23 years(3). Dicyclohexyl disulfide's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces may occur(SRC). Dicyclohexyl disulfide is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 5.5X10-4 mm Hg(SRC), determined from a fragment constant method(4).
Environmental Abiotic Degradation
The rate constant for the vapor-phase reaction of dicyclohexyl disulfide with photochemically-produced hydroxyl radicals has been estimated as 2.8X10-10 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 1.4 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC).
Environmental Fate/Exposure Summary
Dicyclohexyl disulfide does not appear to have any commercial uses that could result in its release to the environment. If dicyclohexyl disulfide is released to air, an estimated vapor pressure of 5.5X10-4 mm Hg at 25 °C indicates it will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase dicyclohexyl disulfide will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 1.4 hours. Particulate-phase dicyclohexyl disulfide will be physically removed from the atmosphere by wet and dry deposition. If released to soil, dicyclohexyl disulfide is expected to be immobile based upon an estimated Koc of 7.3X10+4. Volatilization from moist soil surfaces may occur based upon an estimated Henry's Law constant of 4.0X10-3 atm-cu m/mole. However, adsorption to organic matter is expected to attenuate this process. If released into water, dicyclohexyl disulfide is expected to adsorb to suspended solids and sediment in water based on the estimated Koc. Volatilization from water surfaces may be an important fate process based upon the estimated Henry's Law constant. Estimated volatilization half-lives for a model river and model lake are 4.8 hours and 6.1 days, respectively. However, adsorption to suspended solids and sediment in the water column is expected to attenuate this process. An estimated BCF of 4.4X10+4 suggests the potential for bioconcentration in aquatic organisms is very high. Biodegradation data were not available for dicyclohexyl disulfide. (SRC)
Regulatorische Informationen
Regulatory Information
Chemical: Disulfide, dicyclohexyl
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Disulfide, dicyclohexyl: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3334
- hs_code
- 2930.90.9250
- RTECS-Nr.
- JO1843850
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Giftige Stoffe Daten
- 2550-40-5(Hazardous Substances Data)
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
Uses
Used as synthetic flavor ingredient; [HSDB]
SYNTHETIC FLAVOR INGREDIENT
CHEM INT FOR N-(CYCLOHEXYLTHIO)PHTHALIMIDE (POSSIBLE USE)
U.S. Production
(1979) NOT PRODUCED COMMERCIALLY IN U.S.
(1981) NOT PRODUCED COMMERCIALLY IN U.S.
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Disulfide, dicyclohexyl: ACTIVE
The flavor of food, pharmaceuticals, and chewing gum may be enhanced by adding a mixture of 1-butoxy-1-ethanol acetate and 2-phenyl-3-carboethoxyfuran and optionally bis(cyclohexyl) disulfide. ...
The grape flavor of reconstituted grape juice or of grape flavoring materials is intensified and made more mellow by incorporating 0.2 ppb to 1000 ppm bis(cyclohexyl) disulfide.
2-Phenyl-3-carbethoxyfuran (I) and/or bis(cyclohexyl) disulfide (II) when added to food, perfume, or tobacco, enhance and otherwise agreeably modify their natural and/or artificial aroma and flavor. For example, addition of 1.5 parts of I and 0.09 parts of II to an artificial grape flavor improved its aroma and taste when evaluated in a sweetened and acidified tasting solution.
Anwendungen
VerwendenDicyclohexyl disulfide is employed as an edible spices. It is also used in dyes, medicine and organic synthesis. It is also useful as a synthetic flavor ingredient. Further, it is used in the production of n-(cyclohexylthio) phthalimide.
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