n-Butyl disulfide

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  • Identifiers

    CAS number
    629-45-8

    Molecular formula
    C8H18S2

    SMILES
    CCCCSSCCCC

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1580.0

  • Odor profile

    Sulfurous 79.73%
    Green 76.28%
    Onion 75.0%
    Alliaceous 74.71%
    Garlic 66.97%
    Vegetable 64.67%
    Savory 54.52%
    Meaty 47.71%
    Cooked 43.37%
    Roasted 37.9%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    178.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 229.00 to 233.00 °C. @ 760.00 mm Hg

    Flash point est.
    97.82 ˚C

  • Synonyms

    • DIBUTYL DISULFIDE
    • Butyl disulfide
    • 629-45-8
    • Disulfide, dibutyl
    • 1-(Butyldisulfanyl)butane
    • n-Butyl disulfide
    • Dibutyl disulphide
    • Di-n-butyl disulfide
    • 5,6-Dithiadecane
    • NSC 36626
    • Z77EF35C0Q
    • 1-butyldisulfanyl-butane
    • Butyl disulfide (8CI)
    • EINECS 211-091-3
    • NSC-36626
    • DI-N-DIBUTYL DISULFIDE
    • AI3-32578
    • DTXSID8060874
    • FEMA NO. 4577, DIBUTYL-
    • MFCD00009467
    • Dibutyldisulfide
    • UNII-Z77EF35C0Q
    • n-butyldisulfide
    • 1,2-dibutyldisulfane
    • 1-(butyldisulanyl)butane
    • Dibutyl disulfide, 97%
    • 1-(Butyldisulfanyl)butane #
    • SCHEMBL223886
    • (n-C4H9S)2
    • DTXCID3043576
    • CHEBI:169772
    • BCP11264
    • NSC36626
    • AKOS015897436
    • AS-56697
    • DB-054343
    • CS-0204839
    • D0224
    • D1395
    • NS00022582
    • F87432
    • EN300-7400930
    • Q26840789

  • Applications

    n-Butyl disulfide (CAS 629-45-8) is an alkyl disulfide used mainly as a sulfur source and butylthio reagent in organic synthesis (electrophilic sulfenylation/thiolation of electron-rich substrates with activators such as halogens, Lewis acids, or peroxides; disulfide exchange to form mixed disulfides; reduction/base cleavage to give n-butanethiol or butylthiolates; radical chain-transfer in polymerizations), as a precursor to n-butyl sulfenyl chlorides for selective thiolation, as an S-donor in preparing metal sulfide materials and for lab/pilot pre-sulfiding of hydrotreating catalysts, studied as an extreme-pressure/lubricity additive in metalworking lubricants, used as a GC/GC-MS calibration/spike standard for sulfur species and as an odor reference in sensory work; it also serves as a model compound for probing S–S redox kinetics and reversible linkages in stimuli-responsive polymers; historically it has appeared in some transformer oils as a sulfur-containing additive but is now controlled due to copper-corrosion concerns.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 670.95
    methanol 284.3
    isopropanol 811.75
    water 0.01
    ethyl acetate 3302.24
    n-propanol 900.2
    acetone 4473.03
    n-butanol 1088.5
    acetonitrile 1448.79
    DMF 2915.53
    toluene 3974.82
    isobutanol 861.68
    1,4-dioxane 5339.28
    methyl acetate 2250.36
    THF 10508.58
    2-butanone 3418.19
    n-pentanol 722.45
    sec-butanol 958.15
    n-hexane 1317.15
    ethylene glycol 58.73
    NMP 3871.93
    cyclohexane 4689.35
    DMSO 3417.36
    n-butyl acetate 4633.13
    n-octanol 860.6
    chloroform 7212.09
    n-propyl acetate 2139.39
    acetic acid 800.11
    dichloromethane 6187.08
    cyclohexanone 8868.97
    propylene glycol 175.36
    isopropyl acetate 2221.21
    DMAc 2191.44
    2-ethoxyethanol 837.56
    isopentanol 1096.79
    n-heptane 2482.37
    ethyl formate 1370.07
    1,2-dichloroethane 4789.51
    n-hexanol 1527.81
    2-methoxyethanol 1267.32
    isobutyl acetate 1332.52
    tetrachloromethane 1811.18
    n-pentyl acetate 2146.33
    transcutol 3798.1
    n-heptanol 740.34
    ethylbenzene 1417.74
    MIBK 1923.11
    2-propoxyethanol 1707.24
    tert-butanol 1499.0
    MTBE 2577.27
    2-butoxyethanol 1018.69
    propionic acid 864.95
    o-xylene 1792.47
    formic acid 55.39
    diethyl ether 3413.17
    m-xylene 1894.35
    p-xylene 1832.05
    chlorobenzene 3557.49
    dimethyl carbonate 718.69
    n-octane 682.09
    formamide 157.7
    cyclopentanone 8447.95
    2-pentanone 3522.73
    anisole 1881.17
    cyclopentyl methyl ether 5981.26
    gamma-butyrolactone 5960.21
    1-methoxy-2-propanol 1272.14
    pyridine 5990.9
    3-pentanone 2929.04
    furfural 4083.64
    n-dodecane 284.38
    diethylene glycol 572.64
    diisopropyl ether 1461.53
    tert-amyl alcohol 1275.96
    acetylacetone 3549.48
    n-hexadecane 356.57
    acetophenone 1787.63
    methyl propionate 2035.63
    isopentyl acetate 3237.9
    trichloroethylene 7727.91
    n-nonanol 795.13
    cyclohexanol 2506.98
    benzyl alcohol 982.15
    2-ethylhexanol 1610.71
    isooctanol 670.79
    dipropyl ether 4694.75
    1,2-dichlorobenzene 2869.43
    ethyl lactate 564.07
    propylene carbonate 3089.32
    n-methylformamide 818.31
    2-pentanol 1041.22
    n-pentane 1001.52
    1-propoxy-2-propanol 2099.55
    1-methoxy-2-propyl acetate 2597.0
    2-(2-methoxypropoxy) propanol 890.05
    mesitylene 1318.3
    ε-caprolactone 4980.06
    p-cymene 1313.23
    epichlorohydrin 5608.63
    1,1,1-trichloroethane 6097.14
    2-aminoethanol 183.68
    morpholine-4-carbaldehyde 3377.5
    sulfolane 6648.14
    2,2,4-trimethylpentane 409.44
    2-methyltetrahydrofuran 7115.7
    n-hexyl acetate 2363.42
    isooctane 357.26
    2-(2-butoxyethoxy)ethanol 1332.67
    sec-butyl acetate 1534.48
    tert-butyl acetate 2570.2
    decalin 1017.2
    glycerin 215.3
    diglyme 3153.73
    acrylic acid 638.53
    isopropyl myristate 1050.26
    n-butyric acid 1908.84
    acetyl acetate 1887.41
    di(2-ethylhexyl) phthalate 584.01
    ethyl propionate 1899.42
    nitromethane 1880.06
    1,2-diethoxyethane 3687.83
    benzonitrile 2305.32
    trioctyl phosphate 505.8
    1-bromopropane 4057.97
    gamma-valerolactone 6755.68
    n-decanol 578.61
    triethyl phosphate 1044.15
    4-methyl-2-pentanol 637.76
    propionitrile 1695.88
    vinylene carbonate 2350.97
    1,1,2-trichlorotrifluoroethane 2484.32
    DMS 1279.78
    cumene 813.01
    2-octanol 657.76
    2-hexanone 2278.6
    octyl acetate 1157.21
    limonene 2763.62
    1,2-dimethoxyethane 3016.95
    ethyl orthosilicate 1116.39
    tributyl phosphate 738.76
    diacetone alcohol 1712.01
    N,N-dimethylaniline 1200.87
    acrylonitrile 1649.83
    aniline 2069.58
    1,3-propanediol 433.89
    bromobenzene 4726.03
    dibromomethane 5146.35
    1,1,2,2-tetrachloroethane 6832.94
    2-methyl-cyclohexyl acetate 1886.12
    tetrabutyl urea 1057.73
    diisobutyl methanol 1282.97
    2-phenylethanol 1211.64
    styrene 1993.89
    dioctyl adipate 1244.61
    dimethyl sulfate 1117.21
    ethyl butyrate 3183.61
    methyl lactate 565.49
    butyl lactate 1120.74
    diethyl carbonate 1679.47
    propanediol butyl ether 742.63
    triethyl orthoformate 2216.62
    p-tert-butyltoluene 1330.69
    methyl 4-tert-butylbenzoate 1227.71
    morpholine 5262.56
    tert-butylamine 1297.21
    n-dodecanol 467.04
    dimethoxymethane 2107.53
    ethylene carbonate 2353.49
    cyrene 927.95
    2-ethoxyethyl acetate 2113.14
    2-ethylhexyl acetate 2969.34
    1,2,4-trichlorobenzene 2968.71
    4-methylpyridine 5276.35
    dibutyl ether 3179.82
    2,6-dimethyl-4-heptanol 1282.97
    DEF 3232.03
    dimethyl isosorbide 2221.58
    tetrachloroethylene 4041.64
    eugenol 881.86
    triacetin 1619.02
    span 80 1110.05
    1,4-butanediol 176.12
    1,1-dichloroethane 4885.33
    2-methyl-1-pentanol 705.08
    methyl formate 807.64
    2-methyl-1-butanol 947.58
    n-decane 620.94
    butyronitrile 2307.73
    3,7-dimethyl-1-octanol 1077.33
    1-chlorooctane 1515.48
    1-chlorotetradecane 548.96
    n-nonane 749.08
    undecane 393.95
    tert-butylcyclohexane 718.45
    cyclooctane 1645.3
    cyclopentanol 2338.37
    tetrahydropyran 8798.21
    tert-amyl methyl ether 2058.26
    2,5,8-trioxanonane 1786.44
    1-hexene 2289.82
    2-isopropoxyethanol 744.49
    2,2,2-trifluoroethanol 246.03
    methyl butyrate 2616.11

    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

Botanical

Name CAS Botanical Proportion
Nigella sativa seed Nigella sativa L., fam. Ranunculaceae 0.01%
Asafoetida (Pakistan) 2 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.01%
Asafoetida (Iran) 1 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.17%