1-(Propyldisulfanyl)hexane

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  • Identifiers

    CAS number
    64580-54-7

    Molecular formula
    C9H20S2

    SMILES
    CCCCCCSSCCC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 82.78%
    Green 79.81%
    Alliaceous 73.71%
    Onion 71.72%
    Vegetable 66.78%
    Garlic 61.45%
    Savory 56.56%
    Meaty 54.98%
    Cooked 43.27%
    Roasted 43.03%

     

    Flavor
    Onion 58.21%
    Sulfurous 57.06%
    Garlic 48.79%
    Green 45.8%
    Sulfury 34.38%
    Alliaceous 32.04%
    Metallic 31.63%
    Burnt 27.5%
    Radish 27.06%
    Violet-leaf 26.2%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    6.33 (neutral)

    Molecular weight
    192.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    244°C

    Flash point

    • 108.27 ˚C est.

  • Synonyms

    • Disulfide, hexyl propyl
    • 1-(Propyldisulfanyl)hexane
    • 4,5-Dithiaundecane
    • Hexyl propyl disulfide
    • 1-Hexyl propyl disulfide
    • 1-Hexyl-2-propyldisulfane
    • Fema No. 4900
    • 64580-54-7
    • F95L4Q6KRP
    • UNII-F95L4Q6KRP
    • n-Propyl n-hexyl disulfide
    • Propyl hexyl disulfide
    • 1-(Propyldisulfanyl)hexane #
    • SCHEMBL31718131
    • DTXSID40336774
    • CKMPJNIZKDJPKH-UHFFFAOYSA-N
    • 64580-54-7

  • Applications

    1-(Propyldisulfanyl)hexane (CAS 64580-54-7) is a sulfur-containing organic disulfide that serves as a useful intermediate and additive in several industrial contexts. It can be used as a precursor for disulfide-containing and thioether derivatives in organic synthesis, and as a sulfur-functional building block for library construction. In polymer and coating chemistries, it may function as a chain-transfer agent or reactive modifier to influence molecular weight, crosslinking, and cure behavior in rubbers, adhesives, and coatings formulations. The compound is also encountered as a potential fragrance-related ingredient or precursor in perfumery and flavor chemistry, where sulfur-containing notes are valued for formulation development. Additionally, it may be evaluated as a sulfur donor or curing modifier in specialty polymers or composite systems, and can appear as an intermediate in the synthesis of sulfur-containing cosmetic or personal-care ingredients under appropriate regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4899.92
    methanol 2356.33
    isopropanol 4983.53
    water 0.02
    ethyl acetate 16191.83
    n-propanol 5266.31
    acetone 25027.68
    n-butanol 5677.88
    acetonitrile 8266.27
    DMF 10338.62
    toluene 10701.32
    isobutanol 4104.14
    1,4-dioxane 22712.82
    methyl acetate 9875.27
    THF 35735.64
    2-butanone 16579.66
    n-pentanol 3602.4
    sec-butanol 4839.21
    n-hexane 4262.11
    ethylene glycol 238.99
    NMP 8614.16
    cyclohexane 14226.06
    DMSO 14475.6
    n-butyl acetate 20011.29
    n-octanol 2540.42
    chloroform 18917.33
    n-propyl acetate 9524.35
    acetic acid 3443.49
    dichloromethane 19121.05
    cyclohexanone 30008.8
    propylene glycol 654.79
    isopropyl acetate 9778.27
    DMAc 6749.08
    2-ethoxyethanol 4123.73
    isopentanol 4971.79
    n-heptane 6270.01
    ethyl formate 5403.18
    1,2-dichloroethane 17208.78
    n-hexanol 6464.6
    2-methoxyethanol 6088.18
    isobutyl acetate 5178.46
    tetrachloromethane 4711.06
    n-pentyl acetate 6944.02
    transcutol 15769.39
    n-heptanol 2407.13
    ethylbenzene 3553.13
    MIBK 7831.99
    2-propoxyethanol 7209.86
    tert-butanol 6866.55
    MTBE 13285.99
    2-butoxyethanol 3369.06
    propionic acid 3243.46
    o-xylene 4283.06
    formic acid 254.89
    diethyl ether 20545.39
    m-xylene 4786.07
    p-xylene 4263.24
    chlorobenzene 8841.42
    dimethyl carbonate 2072.7
    n-octane 1491.6
    formamide 688.14
    cyclopentanone 23410.25
    2-pentanone 17587.57
    anisole 5191.82
    cyclopentyl methyl ether 19531.48
    gamma-butyrolactone 14373.68
    1-methoxy-2-propanol 5347.06
    pyridine 19358.99
    3-pentanone 11995.35
    furfural 9118.4
    n-dodecane 582.93
    diethylene glycol 2240.21
    diisopropyl ether 6532.37
    tert-amyl alcohol 5230.64
    acetylacetone 13447.77
    n-hexadecane 740.06
    acetophenone 4208.5
    methyl propionate 8188.88
    isopentyl acetate 12297.2
    trichloroethylene 22604.39
    n-nonanol 2202.3
    cyclohexanol 8959.45
    benzyl alcohol 2752.44
    2-ethylhexanol 5481.24
    isooctanol 2135.06
    dipropyl ether 18500.64
    1,2-dichlorobenzene 6189.05
    ethyl lactate 1481.53
    propylene carbonate 7373.71
    n-methylformamide 3276.27
    2-pentanol 4796.5
    n-pentane 3553.91
    1-propoxy-2-propanol 7976.1
    1-methoxy-2-propyl acetate 9231.98
    2-(2-methoxypropoxy) propanol 2171.17
    mesitylene 3097.26
    ε-caprolactone 15493.35
    p-cymene 3074.55
    epichlorohydrin 17301.28
    1,1,1-trichloroethane 18382.96
    2-aminoethanol 832.8
    morpholine-4-carbaldehyde 9939.63
    sulfolane 14884.79
    2,2,4-trimethylpentane 1125.99
    2-methyltetrahydrofuran 27103.72
    n-hexyl acetate 6761.02
    isooctane 1036.03
    2-(2-butoxyethoxy)ethanol 3792.27
    sec-butyl acetate 5972.14
    tert-butyl acetate 10293.18
    decalin 2382.79
    glycerin 690.15
    diglyme 10086.29
    acrylic acid 1893.41
    isopropyl myristate 2586.8
    n-butyric acid 8120.26
    acetyl acetate 6710.09
    di(2-ethylhexyl) phthalate 1158.55
    ethyl propionate 7024.92
    nitromethane 8419.92
    1,2-diethoxyethane 16363.07
    benzonitrile 5928.39
    trioctyl phosphate 1091.36
    1-bromopropane 15180.14
    gamma-valerolactone 20138.59
    n-decanol 1528.56
    triethyl phosphate 2500.56
    4-methyl-2-pentanol 2497.73
    propionitrile 7176.59
    vinylene carbonate 5456.21
    1,1,2-trichlorotrifluoroethane 6733.97
    DMS 3398.54
    cumene 1797.86
    2-octanol 1919.82
    2-hexanone 9937.02
    octyl acetate 2857.84
    limonene 7521.93
    1,2-dimethoxyethane 13386.26
    ethyl orthosilicate 2803.91
    tributyl phosphate 1687.55
    diacetone alcohol 5960.26
    N,N-dimethylaniline 2861.27
    acrylonitrile 6141.83
    aniline 5891.47
    1,3-propanediol 2022.02
    bromobenzene 11522.18
    dibromomethane 15742.25
    1,1,2,2-tetrachloroethane 18413.49
    2-methyl-cyclohexyl acetate 4972.62
    tetrabutyl urea 2402.73
    diisobutyl methanol 3587.6
    2-phenylethanol 3516.9
    styrene 5399.87
    dioctyl adipate 2765.44
    dimethyl sulfate 2686.46
    ethyl butyrate 11650.5
    methyl lactate 1570.59
    butyl lactate 2889.23
    diethyl carbonate 4863.61
    propanediol butyl ether 2135.22
    triethyl orthoformate 6839.75
    p-tert-butyltoluene 3002.53
    methyl 4-tert-butylbenzoate 2506.08
    morpholine 23276.93
    tert-butylamine 5535.42
    n-dodecanol 1162.52
    dimethoxymethane 8852.01
    ethylene carbonate 6141.06
    cyrene 1845.99
    2-ethoxyethyl acetate 7264.61
    2-ethylhexyl acetate 10721.07
    1,2,4-trichlorobenzene 5975.1
    4-methylpyridine 16536.2
    dibutyl ether 10686.54
    2,6-dimethyl-4-heptanol 3587.6
    DEF 12715.76
    dimethyl isosorbide 5000.18
    tetrachloroethylene 11270.31
    eugenol 1829.51
    triacetin 3837.1
    span 80 2629.91
    1,4-butanediol 728.23
    1,1-dichloroethane 17779.84
    2-methyl-1-pentanol 3041.55
    methyl formate 2723.25
    2-methyl-1-butanol 4191.93
    n-decane 1403.42
    butyronitrile 10699.18
    3,7-dimethyl-1-octanol 3078.27
    1-chlorooctane 3799.2
    1-chlorotetradecane 1216.2
    n-nonane 1661.06
    undecane 853.43
    tert-butylcyclohexane 1713.99
    cyclooctane 4022.52
    cyclopentanol 7311.4
    tetrahydropyran 39748.36
    tert-amyl methyl ether 8541.2
    2,5,8-trioxanonane 4723.39
    1-hexene 9573.47
    2-isopropoxyethanol 3197.35
    2,2,2-trifluoroethanol 744.67
    methyl butyrate 9977.64

    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