Dioctyl sulfide

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  • Identifiers

    CAS number
    2690-08-6

    Molecular formula
    C16H34S

    SMILES
    CCCCCCCCSCCCCCCCC

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 75.58%
    Meaty 64.48%
    Fatty 56.21%
    Green 53.36%
    Savory 50.68%
    Vegetable 48.69%
    Alliaceous 47.68%
    Fruity 46.34%
    Roasted 42.85%
    Onion 41.42%

     

    Flavor
    Waxy 33.09%
    Alkane 31.14%
    Delicate 23.25%
    Slightly waxy 23.13%
    Violet-leaf 23.05%
    Skunky 23.03%
    Bland 23.01%
    Fatty 22.51%
    Incense 22.19%
    Citrus peel 22.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.7

    pKa est.
    7.0 (neutral)

    Molecular weight
    258.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Flash point

    • 157.89 ˚C est.

  • Synonyms

    • Dioctyl sulfide
    • Di-n-octyl sulfide
    • 2690-08-6
    • Octane, 1,1'-thiobis-
    • Octyl sulfide
    • Dioctyl thioether
    • Dioctyl sulphide
    • 9-Thiaheptadecane
    • Di-n-octyl thioether
    • Bis(1-octyl) sulfide
    • 1-(1-Octylthio)octane
    • KWB0X6Z9EG
    • NSC 65459
    • NSC-65459
    • DTXSID1062594
    • EINECS 220-259-5
    • AI3-12172
    • 9Thiaheptadecane
    • Dinormal octyl sulfide
    • Octane, 1,1'thiobis
    • Octyl sulfide (8CI)
    • RefChem:588726
    • Orfom DNOS (Developmental)
    • DTXCID3037593
    • 1-octylsulfanyloctane
    • DIOCTYLSULFANE
    • 1-(Octylsulfanyl)octane
    • n-Octyl sulfide
    • MFCD00009566
    • octylthiooctane
    • 1-(octylthio)octane
    • Octane,1'-thiobis-
    • Dioctyl sulfide, 96%
    • UNII-KWB0X6Z9EG
    • NCIOpen2_003245
    • SCHEMBL23901
    • SCHEMBL7837297
    • CHEMBL2398216
    • LOXRGHGHQYWXJK-UHFFFAOYSA-
    • (n-C8H17)2S
    • NSC65459
    • BDBM50436156
    • SBB060668
    • 1invertedexclamationmark-thiobis-octan
    • AKOS015897571
    • FD28815
    • AS-57046
    • 1 inverted exclamation mark -thiobis-octan
    • DB-047046
    • CS-0316278
    • NS00028222
    • O0108
    • ST51046805
    • D91800
    • A818668
    • F099123
    • Q27282471
    • InChI=1/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
    • 2690-08-6

  • Applications

    Chemical name: Dioctyl sulfide; CAS number: 2690-08-6. Dioctyl sulfide is a dialkyl sulfide (thioether) with two octyl groups and is used in industry as an organic synthesis intermediate to introduce thioether functionality; it may be used as a solvent or reaction medium in chemical manufacturing; it can serve as a ligand or precursor in organometallic catalysis; it is evaluated as a processing aid or solvent in coatings, inks, and polymer formulations; and it may function as a lubricant additive or processing aid in plastics and related polymers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 455.11
    methanol 161.89
    isopropanol 785.74
    water 0.0
    ethyl acetate 4719.45
    n-propanol 816.57
    acetone 3776.45
    n-butanol 1305.6
    acetonitrile 693.07
    DMF 1890.63
    toluene 3186.7
    isobutanol 950.96
    1,4-dioxane 5571.0
    methyl acetate 2303.09
    THF 13154.72
    2-butanone 3899.15
    n-pentanol 960.0
    sec-butanol 1200.88
    n-hexane 2790.61
    ethylene glycol 18.67
    NMP 3474.68
    cyclohexane 10902.68
    DMSO 2788.39
    n-butyl acetate 8312.78
    n-octanol 1224.98
    chloroform 7076.76
    n-propyl acetate 4381.05
    acetic acid 485.54
    dichloromethane 6683.35
    cyclohexanone 10615.78
    propylene glycol 75.26
    isopropyl acetate 4316.06
    DMAc 2361.29
    2-ethoxyethanol 983.93
    isopentanol 1718.23
    n-heptane 6395.76
    ethyl formate 1332.45
    1,2-dichloroethane 5907.87
    n-hexanol 1914.15
    2-methoxyethanol 1079.1
    isobutyl acetate 3072.47
    tetrachloromethane 2443.37
    n-pentyl acetate 5064.99
    transcutol 5756.07
    n-heptanol 1233.85
    ethylbenzene 1659.56
    MIBK 3856.36
    2-propoxyethanol 2006.81
    tert-butanol 2068.55
    MTBE 5056.66
    2-butoxyethanol 1638.78
    propionic acid 687.59
    o-xylene 2019.82
    formic acid 23.31
    diethyl ether 5824.54
    m-xylene 1949.59
    p-xylene 2295.63
    chlorobenzene 3096.92
    dimethyl carbonate 609.12
    n-octane 1481.84
    formamide 69.03
    cyclopentanone 8704.6
    2-pentanone 5307.0
    anisole 2344.05
    cyclopentyl methyl ether 9410.9
    gamma-butyrolactone 5425.16
    1-methoxy-2-propanol 1370.54
    pyridine 4602.77
    3-pentanone 4158.26
    furfural 2868.98
    n-dodecane 478.26
    diethylene glycol 433.89
    diisopropyl ether 3568.65
    tert-amyl alcohol 2016.08
    acetylacetone 4235.63
    n-hexadecane 607.4
    acetophenone 2284.5
    methyl propionate 2491.32
    isopentyl acetate 6868.25
    trichloroethylene 7836.6
    n-nonanol 1289.41
    cyclohexanol 3485.72
    benzyl alcohol 948.02
    2-ethylhexanol 2909.67
    isooctanol 1397.78
    dipropyl ether 11553.97
    1,2-dichlorobenzene 2875.53
    ethyl lactate 790.25
    propylene carbonate 3145.26
    n-methylformamide 450.09
    2-pentanol 1620.95
    n-pentane 2029.09
    1-propoxy-2-propanol 3228.8
    1-methoxy-2-propyl acetate 4458.15
    2-(2-methoxypropoxy) propanol 1268.82
    mesitylene 1634.09
    ε-caprolactone 6724.88
    p-cymene 2189.42
    epichlorohydrin 6284.45
    1,1,1-trichloroethane 8041.1
    2-aminoethanol 93.35
    morpholine-4-carbaldehyde 3048.68
    sulfolane 6507.78
    2,2,4-trimethylpentane 893.38
    2-methyltetrahydrofuran 10614.45
    n-hexyl acetate 4485.85
    isooctane 780.75
    2-(2-butoxyethoxy)ethanol 1935.34
    sec-butyl acetate 3738.79
    tert-butyl acetate 5626.74
    decalin 2063.81
    glycerin 102.24
    diglyme 5200.1
    acrylic acid 338.83
    isopropyl myristate 2082.57
    n-butyric acid 2269.6
    acetyl acetate 2378.66
    di(2-ethylhexyl) phthalate 778.57
    ethyl propionate 3791.1
    nitromethane 1305.17
    1,2-diethoxyethane 7613.94
    benzonitrile 1667.22
    trioctyl phosphate 831.23
    1-bromopropane 6136.83
    gamma-valerolactone 6424.41
    n-decanol 922.01
    triethyl phosphate 2170.7
    4-methyl-2-pentanol 1247.59
    propionitrile 1272.57
    vinylene carbonate 1916.42
    1,1,2-trichlorotrifluoroethane 2466.07
    DMS 1666.85
    cumene 1189.0
    2-octanol 1190.68
    2-hexanone 4170.46
    octyl acetate 2036.81
    limonene 5062.46
    1,2-dimethoxyethane 4344.53
    ethyl orthosilicate 2449.36
    tributyl phosphate 1169.69
    diacetone alcohol 3011.22
    N,N-dimethylaniline 1706.75
    acrylonitrile 899.9
    aniline 1724.13
    1,3-propanediol 300.45
    bromobenzene 4292.16
    dibromomethane 5573.22
    1,1,2,2-tetrachloroethane 7976.53
    2-methyl-cyclohexyl acetate 3987.79
    tetrabutyl urea 1712.91
    diisobutyl methanol 2660.94
    2-phenylethanol 1239.86
    styrene 2021.1
    dioctyl adipate 2201.77
    dimethyl sulfate 1076.34
    ethyl butyrate 7506.78
    methyl lactate 491.49
    butyl lactate 1830.65
    diethyl carbonate 3311.95
    propanediol butyl ether 821.96
    triethyl orthoformate 5471.55
    p-tert-butyltoluene 2174.16
    methyl 4-tert-butylbenzoate 2082.02
    morpholine 5966.0
    tert-butylamine 2055.78
    n-dodecanol 736.35
    dimethoxymethane 2268.45
    ethylene carbonate 2357.29
    cyrene 1045.82
    2-ethoxyethyl acetate 3771.04
    2-ethylhexyl acetate 6494.33
    1,2,4-trichlorobenzene 2997.27
    4-methylpyridine 4339.61
    dibutyl ether 7242.41
    2,6-dimethyl-4-heptanol 2660.94
    DEF 4633.98
    dimethyl isosorbide 3110.86
    tetrachloroethylene 4630.21
    eugenol 1189.77
    triacetin 2733.46
    span 80 1409.63
    1,4-butanediol 118.43
    1,1-dichloroethane 5876.9
    2-methyl-1-pentanol 1223.62
    methyl formate 422.29
    2-methyl-1-butanol 1366.53
    n-decane 1225.18
    butyronitrile 2268.38
    3,7-dimethyl-1-octanol 1891.42
    1-chlorooctane 2809.19
    1-chlorotetradecane 961.78
    n-nonane 1450.7
    undecane 703.23
    tert-butylcyclohexane 1519.58
    cyclooctane 3365.99
    cyclopentanol 2583.0
    tetrahydropyran 12802.15
    tert-amyl methyl ether 4096.34
    2,5,8-trioxanonane 2645.59
    1-hexene 3638.95
    2-isopropoxyethanol 1138.77
    2,2,2-trifluoroethanol 169.08
    methyl butyrate 4895.12

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction