Disulfide, 1-methylpropyl propyl

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  • Identifiers

    CAS number
    59849-54-6

    Molecular formula
    C7H16S2

    SMILES
    CCCSSC(C)CC

  • Odor profile

    Sulfurous 87.02%
    Green 81.73%
    Alliaceous 78.87%
    Onion 75.87%
    Vegetable 70.89%
    Garlic 66.9%
    Savory 60.32%
    Meaty 58.04%
    Cooked 44.49%
    Tropical 42.58%

    Scent© AI

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    5.83 (weak acid)

    Molecular weight
    164.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    199°C

    Flash point est.
    74.63 ˚C

  • Synonyms

    • Disulfide, 1-methylpropyl propyl
    • n-Propyl sec-butyl disulfide
    • 59849-54-6
    • sec-Butyl propyl disulfide
    • n-propyl s-butyl disulfide
    • 3-Methyl-4,5-dithiaoctane
    • 1-Propyl sec-butyl disulfide
    • SCHEMBL20858115
    • DTXSID60334772

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1344.91
    methanol 636.18
    isopropanol 1388.44
    water 0.04
    ethyl acetate 3314.26
    n-propanol 1478.65
    acetone 4857.33
    n-butanol 1695.36
    acetonitrile 2002.19
    DMF 3003.34
    toluene 3476.07
    isobutanol 1280.42
    1,4-dioxane 6380.15
    methyl acetate 2515.66
    THF 9904.51
    2-butanone 4079.8
    n-pentanol 1005.97
    sec-butanol 1498.33
    n-hexane 760.56
    ethylene glycol 95.0
    NMP 3272.92
    cyclohexane 3008.58
    DMSO 3413.93
    n-butyl acetate 5552.32
    n-octanol 1051.68
    chloroform 6377.32
    n-propyl acetate 2051.97
    acetic acid 934.98
    dichloromethane 5741.29
    cyclohexanone 8484.41
    propylene glycol 261.19
    isopropyl acetate 2134.83
    DMAc 2126.69
    2-ethoxyethanol 1032.67
    isopentanol 1465.45
    n-heptane 1732.44
    ethyl formate 1535.73
    1,2-dichloroethane 3853.71
    n-hexanol 2288.52
    2-methoxyethanol 1599.14
    isobutyl acetate 1311.86
    tetrachloromethane 1520.09
    n-pentyl acetate 2160.81
    transcutol 3876.5
    n-heptanol 933.75
    ethylbenzene 1194.09
    MIBK 1977.8
    2-propoxyethanol 2356.02
    tert-butanol 2144.45
    MTBE 3227.21
    2-butoxyethanol 1200.65
    propionic acid 1002.18
    o-xylene 1587.52
    formic acid 82.25
    diethyl ether 3779.24
    m-xylene 1746.06
    p-xylene 1512.72
    chlorobenzene 3168.89
    dimethyl carbonate 571.95
    n-octane 466.06
    formamide 197.98
    cyclopentanone 7304.19
    2-pentanone 3749.57
    anisole 1822.2
    cyclopentyl methyl ether 4963.17
    gamma-butyrolactone 4729.05
    1-methoxy-2-propanol 1503.17
    pyridine 5850.43
    3-pentanone 2748.57
    furfural 3432.47
    n-dodecane 214.18
    diethylene glycol 799.26
    diisopropyl ether 1398.28
    tert-amyl alcohol 1687.18
    acetylacetone 3155.75
    n-hexadecane 263.12
    acetophenone 1613.21
    methyl propionate 1907.58
    isopentyl acetate 3651.68
    trichloroethylene 6375.69
    n-nonanol 894.66
    cyclohexanol 2937.02
    benzyl alcohol 1067.05
    2-ethylhexanol 1880.93
    isooctanol 754.07
    dipropyl ether 4179.94
    1,2-dichlorobenzene 2309.52
    ethyl lactate 501.18
    propylene carbonate 2570.08
    n-methylformamide 926.64
    2-pentanol 1336.71
    n-pentane 771.78
    1-propoxy-2-propanol 2400.79
    1-methoxy-2-propyl acetate 2725.73
    2-(2-methoxypropoxy) propanol 975.32
    mesitylene 1131.7
    ε-caprolactone 5064.13
    p-cymene 1178.18
    epichlorohydrin 4857.07
    1,1,1-trichloroethane 4988.8
    2-aminoethanol 284.13
    morpholine-4-carbaldehyde 3464.51
    sulfolane 4875.69
    2,2,4-trimethylpentane 314.23
    2-methyltetrahydrofuran 7695.87
    n-hexyl acetate 2451.39
    isooctane 296.47
    2-(2-butoxyethoxy)ethanol 1406.1
    sec-butyl acetate 1418.38
    tert-butyl acetate 2456.04
    decalin 604.3
    glycerin 269.3
    diglyme 3126.7
    acrylic acid 670.19
    isopropyl myristate 998.16
    n-butyric acid 2174.8
    acetyl acetate 1670.16
    di(2-ethylhexyl) phthalate 628.84
    ethyl propionate 1546.63
    nitromethane 1978.27
    1,2-diethoxyethane 3752.04
    benzonitrile 2445.66
    trioctyl phosphate 542.64
    1-bromopropane 3514.48
    gamma-valerolactone 6663.12
    n-decanol 614.87
    triethyl phosphate 878.96
    4-methyl-2-pentanol 760.73
    propionitrile 2189.91
    vinylene carbonate 2065.81
    1,1,2-trichlorotrifluoroethane 1956.9
    DMS 1223.28
    cumene 627.81
    2-octanol 788.28
    2-hexanone 2352.01
    octyl acetate 1134.73
    limonene 2621.81
    1,2-dimethoxyethane 3350.47
    ethyl orthosilicate 926.94
    tributyl phosphate 733.37
    diacetone alcohol 1755.84
    N,N-dimethylaniline 1006.03
    acrylonitrile 1962.87
    aniline 2094.96
    1,3-propanediol 655.76
    bromobenzene 3958.31
    dibromomethane 4439.93
    1,1,2,2-tetrachloroethane 5022.62
    2-methyl-cyclohexyl acetate 1815.16
    tetrabutyl urea 1021.39
    diisobutyl methanol 1238.56
    2-phenylethanol 1501.11
    styrene 1718.95
    dioctyl adipate 1138.5
    dimethyl sulfate 817.34
    ethyl butyrate 3087.73
    methyl lactate 511.2
    butyl lactate 1132.63
    diethyl carbonate 1525.78
    propanediol butyl ether 943.99
    triethyl orthoformate 1977.41
    p-tert-butyltoluene 1189.12
    methyl 4-tert-butylbenzoate 1134.71
    morpholine 6412.13
    tert-butylamine 1536.7
    n-dodecanol 483.33
    dimethoxymethane 2101.78
    ethylene carbonate 2118.7
    cyrene 952.5
    2-ethoxyethyl acetate 2160.84
    2-ethylhexyl acetate 3202.53
    1,2,4-trichlorobenzene 2461.54
    4-methylpyridine 5847.33
    dibutyl ether 2699.64
    2,6-dimethyl-4-heptanol 1238.56
    DEF 3160.18
    dimethyl isosorbide 2327.79
    tetrachloroethylene 2900.69
    eugenol 926.21
    triacetin 1505.82
    span 80 1209.39
    1,4-butanediol 256.01
    1,1-dichloroethane 4423.31
    2-methyl-1-pentanol 895.36
    methyl formate 813.76
    2-methyl-1-butanol 1321.69
    n-decane 457.64
    butyronitrile 3097.52
    3,7-dimethyl-1-octanol 1135.62
    1-chlorooctane 1238.7
    1-chlorotetradecane 463.91
    n-nonane 539.3
    undecane 288.66
    tert-butylcyclohexane 470.83
    cyclooctane 956.47
    cyclopentanol 2508.89
    tetrahydropyran 9581.5
    tert-amyl methyl ether 2189.68
    2,5,8-trioxanonane 1809.92
    1-hexene 2004.08
    2-isopropoxyethanol 863.94
    2,2,2-trifluoroethanol 236.77
    methyl butyrate 2335.38

    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
Asafoetida (Iran) 2 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.6%
Asafoetida (Iran) 1 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.48%
Asafoetida headspace 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 1.5%