Grundinformationen
- Standard-SMILES
CCCCSCCCC- InChIKey
HTIRHQRTDBPHNZ-UHFFFAOYSA-N- Summenformel
- C8H18S
- Durchschnittliche Molmasse
- 146,3 g/mol
- Monoisotopische Masse
- 146,11292158
Überblick
Dibutyl sulfide is an aliphatic sulfide.
Namen und Bezeichner
- Bevorzugter Name
- Dibutyl sulfide
- IUPAC
- 1-butylsulfanylbutane
- Lokaler Name
- Dibutylsulfid
- Englischer Name
- Dibutyl sulfide
- Summenformel
- C8H18S
- Molmasse
- 146.29
Namen und Synonyme
Dibutyl sulfide544-40-1Butyl sulfiden-Butyl sulfideButane, 1,1'-thiobis-Butyl monosulfide5-THIANONANEDibutyl thioether1-(Butylsulfanyl)butaneFEMA No. 2215DTXSID60220583E3H471GA3
Weitere Namen anzeigen
FEMA 2215dibutylsulfanen-Dibutyl sulfideDIBUTYL SULPHIDE(n-C4H9)2S'LGC' (4000)Thianonane-5
NSC-8460DTXCID902058RefChem:132948208-870-5ButylthiobutaneDi-n-butyl sulfide1-butylsulfanylbutaneDi-n-butylsulfide
Datenbank-Bezeichner
- CAS
544-40-1- PubChem CID
- 11002
- DTXSID
DTXSID6022058- ChEMBL
CHEMBL3561568- ChEBI
CHEBI:169705- UNII
- 3E3H471GA3
- EC Number
- 208-870-5
- Nikkaji
- J6.416E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,4
- Polarare Oberfläche (TPSA)
- 25,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 37,8
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Butyl sulfide) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.832-0.840
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in ethyl alcohol and ethyl ether
(in ethanol)
Boiling Point
182.00 to 189.00 °C. @ 760.00 mm Hg
182 °C
Melting Point-80 °C
Vapor Pressure1.2 [mmHg]
Refractive Index1.448-1.458
Physical Description
Liquid; [Merck Index] Light yellow liquid with a stench; [Sigma-Aldrich MSDS]
Liquid
colourless to pale yellow liquid with repulsive odour
Physikochemische Eigenschaften
- Schmelzpunkt
- -76 °C · -76 °C (lit.)
- Siedepunkt
- 188 · 188-189 °C (lit.)
- Dichte
- 0.838 g/mL · 0.838 g/mL at 25 °C (lit.)
- Dampfdichte
- 5.07 · 5.07 (vs air)
- Dampfdruck
- 5.17 mm · 5.17 mm Hg ( 37.7 °C)
- Brechungsindex
- 20 · n20/D 1.452(lit.)
- FEMA
- 2215 · 2215 | BUTYL SULFIDE
- Flammpunkt
- 170 °F · 170 °F
- storage temp.
- 30 °C · Store below +30°C.
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to very slightly yellow
- Geruch (Odor)
- 0.1 % · at 0.10 % in dipropylene glycol. green grassy violet-leaf herbal rose geranium
- Geruchsart
- alliaceous
- Biologische Quelle
- synthetic
- Odor Threshold
- 0.00051 ppm · 0.00051ppm
- Wasserlöslichkeit
- Silghtly miscible with water. Miscible with olive oil and almond oil.
- Spezifische Wärmekapazität
- 1.94 J/ · Cp(liquid): 1.94 J/(g·K), at 25℃
- Merck
- 14 · 14,1590
- JECFA Number
- 455 · 455
- BRN
- 1732829 · 1732829
- Henry's Law Constant
- 1.3 · 1.3×10-3 mol/(m3Pa) at 25℃, Yaws et al. (2003)
- Dielectric constant
- 4.41 · 4.4100000000000001
- Stabilität
- Stable. Combustible. Incompatible with strong oxidizing agents.
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
- InChIKey
- HTIRHQRTDBPHNZ-UHFFFAOYSA-N
- SMILES
- CCCCSCCCC
- LogP
- 3.87 · 3.87
- CAS Datenbank
- 544 · 544-40-1(CAS DataBase Reference)
- NIST chemische Informationen
- Di-n-butyl sulfide(544-40-1)
- EPA chemische Informationen
- Dibutyl sulfide (544-40-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 73.3% (239 of 326) of all reports.
Warning
H315 (26.7%): 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 326 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Butane, 1,1'-thiobis-
Regulation (EC) No 1831/2003 (amended)
Butane, 1,1'-thiobis-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Dimethyl sulfide and Diethyl sulfide.
Hazard Classes and CategoriesSkin Irrit. 2 (26.7%)
Sicherheitsdaten
- F
- 13
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- 2810
- hs_code
- 29309070
- RTECS-Nr.
- ER6417000
- risk_code
- 36/37/38-41
- Toxizität
- LD50 orally in Rabbit: 2220 mg/kg
- hazard_code
- Xi
- safety_code
- 26-36/37/39-24/25-36
- hazard_class
- 6.1(b)
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
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 InformationButane, 1,1'-thiobis-: ACTIVE
Anwendungen
OccurrenceReported found in raw cabbage, cooked beef and mushrooms.
VerwendenDi-n-butyl sulfide is generally used as an agricultural intermediate, a sulfiding agent, a refinery catalyst, a lubricant additive, a gas odorant and a processing aid in mining applications. It finds application as an internal standard in X-ray fluorescence spectrometry (XRF) measurements of sulfur in oils and other liquid hydrocarbon matrices.
Darstellung
synthetischeFrom butyl bromide and sodium sulfide in boiling ethanol; according to some authors two forms exist, exhibiting different boiling points but identical solubilities in various solvents; both forms are insoluble in water.
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