2,5-Dimethyl-3-[(3-methylbutyl)disulfanyl]furan

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  • Identifiers

    CAS number
    61197-13-5

    Molecular formula
    C11H18OS2

    SMILES
    CC1=CC(=C(O1)C)SSCCC(C)C

  • Odor profile

    Fragrance
    Meaty 74.02%
    Roasted 70.17%
    Sulfurous 63.16%
    Savory 49.02%
    Onion 44.23%
    Cooked 38.02%
    Coffee 35.69%
    Burnt 34.06%
    Beefy 31.28%
    Vegetable 29.33%

     

    Flavor
    Meaty 43.49%
    Roasted 43.27%
    Sulfury 42.7%
    Sulfurous 40.36%
    Onion 35.81%
    Burnt 34.8%
    Green 27.33%
    Metallic 24.98%
    Earthy 24.57%
    Cooked 23.5%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    6.51 (neutral)

    Molecular weight
    230.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    312°C

    Flash point

    • 122.22 ˚C est.

  • Synonyms

    • 61197-13-5
    • 3-(Isopentyldisulfanyl)-2,5-dimethylfuran
    • 2,5-Dimethyl-3-[(3-methylbutyl)disulfanyl]furan
    • SCHEMBL11617396
    • DTXSID00819795
    • WQEDLSADBJJRIM-UHFFFAOYSA-N
    • ISOAMYL (2,5-DIMETHYL-3-FURYL) DISULFIDE

  • Applications

    2,5-Dimethyl-3-[(3-methylbutyl)disulfanyl]furan (CAS 61197-13-5) finds use in fragrance and odorant applications, where it may serve as a fragrance ingredient or fixative in perfumery, cosmetics, and household products; it is often evaluated as a precursor or intermediate in the synthesis of sulfur-containing aroma compounds for flavor and fragrance formulations; the disulfanyl moiety can contribute to distinctive notes and scent persistence; it can be employed as an industrial intermediate for the synthesis of specialty aroma-related chemicals; and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2541.15
    methanol 1461.58
    isopropanol 1966.36
    water 0.36
    ethyl acetate 5463.37
    n-propanol 2033.8
    acetone 7892.18
    n-butanol 2117.02
    acetonitrile 3008.29
    DMF 7829.32
    toluene 4448.61
    isobutanol 1766.54
    1,4-dioxane 10797.77
    methyl acetate 4909.12
    THF 12335.84
    2-butanone 5523.06
    n-pentanol 1439.08
    sec-butanol 1890.89
    n-hexane 541.23
    ethylene glycol 402.55
    NMP 5432.3
    cyclohexane 1638.1
    DMSO 5141.21
    n-butyl acetate 3186.24
    n-octanol 1174.63
    chloroform 10313.42
    n-propyl acetate 2444.02
    acetic acid 1821.08
    dichloromethane 8996.21
    cyclohexanone 8713.33
    propylene glycol 890.77
    isopropyl acetate 3248.07
    DMAc 5812.77
    2-ethoxyethanol 2494.97
    isopentanol 1904.9
    n-heptane 379.4
    ethyl formate 2161.61
    1,2-dichloroethane 6245.39
    n-hexanol 1944.75
    2-methoxyethanol 4214.4
    isobutyl acetate 1684.22
    tetrachloromethane 1643.89
    n-pentyl acetate 1915.81
    transcutol 9226.01
    n-heptanol 785.75
    ethylbenzene 1416.48
    MIBK 2575.02
    2-propoxyethanol 3560.71
    tert-butanol 2525.5
    MTBE 5050.98
    2-butoxyethanol 1478.08
    propionic acid 1775.57
    o-xylene 1878.55
    formic acid 362.59
    diethyl ether 5161.9
    m-xylene 2234.62
    p-xylene 1762.16
    chlorobenzene 4433.47
    dimethyl carbonate 1857.69
    n-octane 191.08
    formamide 797.31
    cyclopentanone 8536.59
    2-pentanone 4985.07
    anisole 3107.14
    cyclopentyl methyl ether 6584.29
    gamma-butyrolactone 7287.31
    1-methoxy-2-propanol 3592.87
    pyridine 7038.83
    3-pentanone 3817.67
    furfural 5645.71
    n-dodecane 168.61
    diethylene glycol 2175.55
    diisopropyl ether 1506.28
    tert-amyl alcohol 2159.55
    acetylacetone 5765.83
    n-hexadecane 205.54
    acetophenone 2379.14
    methyl propionate 4205.97
    isopentyl acetate 2678.81
    trichloroethylene 11336.46
    n-nonanol 1031.29
    cyclohexanol 3557.67
    benzyl alcohol 2004.98
    2-ethylhexanol 1204.35
    isooctanol 700.34
    dipropyl ether 1944.95
    1,2-dichlorobenzene 3077.66
    ethyl lactate 889.85
    propylene carbonate 3991.66
    n-methylformamide 2351.34
    2-pentanol 1658.39
    n-pentane 501.72
    1-propoxy-2-propanol 2472.27
    1-methoxy-2-propyl acetate 3752.69
    2-(2-methoxypropoxy) propanol 1757.43
    mesitylene 1250.42
    ε-caprolactone 6186.02
    p-cymene 710.24
    epichlorohydrin 9112.85
    1,1,1-trichloroethane 6706.72
    2-aminoethanol 875.34
    morpholine-4-carbaldehyde 7643.45
    sulfolane 6487.04
    2,2,4-trimethylpentane 279.78
    2-methyltetrahydrofuran 9100.28
    n-hexyl acetate 2998.11
    isooctane 234.66
    2-(2-butoxyethoxy)ethanol 2711.34
    sec-butyl acetate 1809.32
    tert-butyl acetate 3502.71
    decalin 494.95
    glycerin 987.43
    diglyme 4789.61
    acrylic acid 1398.99
    isopropyl myristate 1089.67
    n-butyric acid 2942.4
    acetyl acetate 3041.3
    di(2-ethylhexyl) phthalate 859.55
    ethyl propionate 2121.91
    nitromethane 4634.23
    1,2-diethoxyethane 4134.7
    benzonitrile 3015.69
    trioctyl phosphate 623.95
    1-bromopropane 3718.65
    gamma-valerolactone 10379.11
    n-decanol 759.91
    triethyl phosphate 754.77
    4-methyl-2-pentanol 969.37
    propionitrile 2177.12
    vinylene carbonate 3450.25
    1,1,2-trichlorotrifluoroethane 4428.66
    DMS 2553.76
    cumene 749.35
    2-octanol 753.11
    2-hexanone 2587.24
    octyl acetate 1414.06
    limonene 1354.07
    1,2-dimethoxyethane 5013.29
    ethyl orthosilicate 797.59
    tributyl phosphate 834.84
    diacetone alcohol 2824.73
    N,N-dimethylaniline 1685.45
    acrylonitrile 2379.18
    aniline 3548.16
    1,3-propanediol 1516.11
    bromobenzene 5051.72
    dibromomethane 6053.76
    1,1,2,2-tetrachloroethane 9189.67
    2-methyl-cyclohexyl acetate 1549.58
    tetrabutyl urea 1054.34
    diisobutyl methanol 661.81
    2-phenylethanol 1965.67
    styrene 2119.27
    dioctyl adipate 1408.37
    dimethyl sulfate 2426.76
    ethyl butyrate 1727.77
    methyl lactate 1472.53
    butyl lactate 1281.68
    diethyl carbonate 1082.48
    propanediol butyl ether 1759.49
    triethyl orthoformate 1291.87
    p-tert-butyltoluene 743.74
    methyl 4-tert-butylbenzoate 1514.9
    morpholine 11020.99
    tert-butylamine 1674.59
    n-dodecanol 603.39
    dimethoxymethane 5323.17
    ethylene carbonate 3157.79
    cyrene 1732.03
    2-ethoxyethyl acetate 3354.47
    2-ethylhexyl acetate 2317.61
    1,2,4-trichlorobenzene 3630.06
    4-methylpyridine 7906.33
    dibutyl ether 2156.67
    2,6-dimethyl-4-heptanol 661.81
    DEF 4853.62
    dimethyl isosorbide 3114.18
    tetrachloroethylene 4967.77
    eugenol 1320.69
    triacetin 2534.9
    span 80 1688.42
    1,4-butanediol 681.17
    1,1-dichloroethane 6809.47
    2-methyl-1-pentanol 1340.4
    methyl formate 2268.98
    2-methyl-1-butanol 1820.55
    n-decane 286.26
    butyronitrile 2619.19
    3,7-dimethyl-1-octanol 1183.1
    1-chlorooctane 1205.0
    1-chlorotetradecane 482.0
    n-nonane 293.39
    undecane 211.81
    tert-butylcyclohexane 397.78
    cyclooctane 558.86
    cyclopentanol 2952.52
    tetrahydropyran 10799.85
    tert-amyl methyl ether 3295.64
    2,5,8-trioxanonane 3082.55
    1-hexene 1641.73
    2-isopropoxyethanol 1909.54
    2,2,2-trifluoroethanol 727.47
    methyl butyrate 2717.72

    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