1-Pentanesulfenothioic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    86849-52-7

    Molecular formula
    C5H12S2

    SMILES
    CCCCCSS

  • Odor profile

    Fragrance
    Onion 67.65%
    Sulfurous 67.37%
    Garlic 54.36%
    Alliaceous 52.04%
    Vegetable 48.87%
    Meaty 46.89%
    Savory 45.63%
    Green 45.34%
    Sweet 43.52%
    Roasted 39.72%

     

    Flavor
    Sulfurous 65.04%
    Onion 64.42%
    Garlic 56.42%
    Sulfury 49.16%
    Green 48.07%
    Meaty 41.25%
    Burnt 36.59%
    Metallic 33.89%
    Alliaceous 32.11%
    Vegetable 30.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    5.3 (weak acid)

    Molecular weight
    136.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    187°C

    Flash point

    • 69.72 ˚C est.

  • Synonyms

    • 1-Pentanesulfenothioic acid
    • Pentyl hydrodisulfide
    • JTG2Q65NUC
    • 1-(Disulfanyl)pentane
    • PENTANE-1-DITHIOPEROXOL
    • UNII-JTG2Q65NUC
    • 86849-52-7
    • DTXSID50611645
    • dithiaheptane
    • 1-(disulanyl)pentane
    • 1-Pentanesulfenothioate
    • 1-Pentanesulphenothioate
    • 1-Pentanesulphenothioic acid
    • SCHEMBL87767
    • C5H12S2
    • DTXCID90562400
    • CHEBI:173570
    • Q63392692

  • Applications

    1-Pentanesulfenothioic acid (CAS 86849-52-7) serves primarily as a sulfur-containing building block in organic synthesis and is used as an intermediate to introduce sulfenyl/thio functional groups in carbon frameworks. In industrial manufacturing, it is commonly evaluated as a precursor or intermediate to generate sulfur-containing materials. In polymers/plastics, it can be employed to functionalize polymers or act as a reactive modifier to impart sulfenyl characteristics. In coatings and inks, it may be used to modify surface properties or as a functional reagent for crosslinking or adhesion enhancement. In adhesives, it can participate in coupling or curing chemistries to tailor performance. In fragrance chemistry, it may be evaluated as an odor-active precursor or intermediate for sulfur-containing fragrance compounds. In pharmaceuticals, it can appear as a synthetic intermediate in the preparation of more complex sulfur-containing pharmaceuticals under controlled conditions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1201.76
    methanol 736.15
    isopropanol 924.61
    water 0.17
    ethyl acetate 982.36
    n-propanol 951.51
    acetone 2000.62
    n-butanol 1053.77
    acetonitrile 1036.86
    DMF 1137.47
    toluene 826.71
    isobutanol 641.99
    1,4-dioxane 2509.93
    methyl acetate 859.75
    THF 4410.47
    2-butanone 1287.48
    n-pentanol 639.24
    sec-butanol 733.34
    n-hexane 269.99
    ethylene glycol 125.29
    NMP 935.03
    cyclohexane 1005.95
    DMSO 1869.04
    n-butyl acetate 1713.42
    n-octanol 403.5
    chloroform 2506.13
    n-propyl acetate 777.17
    acetic acid 857.37
    dichloromethane 2338.12
    cyclohexanone 2484.48
    propylene glycol 225.12
    isopropyl acetate 536.69
    DMAc 572.42
    2-ethoxyethanol 630.38
    isopentanol 688.43
    n-heptane 742.88
    ethyl formate 717.52
    1,2-dichloroethane 1443.59
    n-hexanol 1214.48
    2-methoxyethanol 1050.52
    isobutyl acetate 451.15
    tetrachloromethane 575.64
    n-pentyl acetate 630.73
    transcutol 2153.25
    n-heptanol 436.3
    ethylbenzene 320.12
    MIBK 494.45
    2-propoxyethanol 1105.36
    tert-butanol 915.41
    MTBE 756.22
    2-butoxyethanol 586.82
    propionic acid 620.22
    o-xylene 361.51
    formic acid 117.82
    diethyl ether 1350.63
    m-xylene 395.72
    p-xylene 418.89
    chlorobenzene 950.63
    dimethyl carbonate 189.05
    n-octane 152.93
    formamide 211.26
    cyclopentanone 2329.78
    2-pentanone 1160.53
    anisole 544.48
    cyclopentyl methyl ether 1408.92
    gamma-butyrolactone 1822.83
    1-methoxy-2-propanol 750.72
    pyridine 2215.28
    3-pentanone 723.08
    furfural 1368.06
    n-dodecane 70.51
    diethylene glycol 507.57
    diisopropyl ether 333.27
    tert-amyl alcohol 584.73
    acetylacetone 971.24
    n-hexadecane 84.3
    acetophenone 466.41
    methyl propionate 594.08
    isopentyl acetate 1081.43
    trichloroethylene 2334.5
    n-nonanol 332.62
    cyclohexanol 1146.26
    benzyl alcohol 420.0
    2-ethylhexanol 770.75
    isooctanol 309.5
    dipropyl ether 1583.58
    1,2-dichlorobenzene 632.06
    ethyl lactate 212.54
    propylene carbonate 896.17
    n-methylformamide 545.16
    2-pentanol 627.52
    n-pentane 338.39
    1-propoxy-2-propanol 1048.15
    1-methoxy-2-propyl acetate 774.12
    2-(2-methoxypropoxy) propanol 388.29
    mesitylene 236.11
    ε-caprolactone 1543.64
    p-cymene 374.49
    epichlorohydrin 1704.24
    1,1,1-trichloroethane 1384.25
    2-aminoethanol 305.11
    morpholine-4-carbaldehyde 1192.75
    sulfolane 1470.96
    2,2,4-trimethylpentane 81.81
    2-methyltetrahydrofuran 2509.2
    n-hexyl acetate 672.01
    isooctane 71.6
    2-(2-butoxyethoxy)ethanol 661.55
    sec-butyl acetate 413.51
    tert-butyl acetate 521.24
    decalin 159.05
    glycerin 236.26
    diglyme 1472.82
    acrylic acid 441.67
    isopropyl myristate 271.71
    n-butyric acid 1053.15
    acetyl acetate 510.25
    di(2-ethylhexyl) phthalate 196.64
    ethyl propionate 463.51
    nitromethane 1076.59
    1,2-diethoxyethane 1412.96
    benzonitrile 820.45
    trioctyl phosphate 173.67
    1-bromopropane 1316.22
    gamma-valerolactone 2199.17
    n-decanol 240.89
    triethyl phosphate 278.44
    4-methyl-2-pentanol 274.23
    propionitrile 883.59
    vinylene carbonate 772.34
    1,1,2-trichlorotrifluoroethane 868.63
    DMS 345.8
    cumene 171.05
    2-octanol 283.99
    2-hexanone 863.14
    octyl acetate 331.28
    limonene 736.69
    1,2-dimethoxyethane 1481.94
    ethyl orthosilicate 305.93
    tributyl phosphate 227.24
    diacetone alcohol 506.88
    N,N-dimethylaniline 298.2
    acrylonitrile 860.1
    aniline 739.16
    1,3-propanediol 521.15
    bromobenzene 1048.03
    dibromomethane 1893.6
    1,1,2,2-tetrachloroethane 1568.68
    2-methyl-cyclohexyl acetate 562.22
    tetrabutyl urea 329.94
    diisobutyl methanol 428.19
    2-phenylethanol 551.75
    styrene 472.01
    dioctyl adipate 361.9
    dimethyl sulfate 234.51
    ethyl butyrate 1023.35
    methyl lactate 219.61
    butyl lactate 373.83
    diethyl carbonate 500.3
    propanediol butyl ether 430.58
    triethyl orthoformate 655.89
    p-tert-butyltoluene 340.91
    methyl 4-tert-butylbenzoate 313.77
    morpholine 2604.49
    tert-butylamine 686.43
    n-dodecanol 191.14
    dimethoxymethane 841.44
    ethylene carbonate 750.32
    cyrene 338.41
    2-ethoxyethyl acetate 681.92
    2-ethylhexyl acetate 922.47
    1,2,4-trichlorobenzene 679.58
    4-methylpyridine 1611.68
    dibutyl ether 880.8
    2,6-dimethyl-4-heptanol 428.19
    DEF 882.37
    dimethyl isosorbide 716.44
    tetrachloroethylene 1098.14
    eugenol 327.61
    triacetin 458.12
    span 80 502.62
    1,4-butanediol 197.08
    1,1-dichloroethane 1422.77
    2-methyl-1-pentanol 417.54
    methyl formate 442.48
    2-methyl-1-butanol 590.3
    n-decane 152.06
    butyronitrile 1292.41
    3,7-dimethyl-1-octanol 367.88
    1-chlorooctane 386.88
    1-chlorotetradecane 136.86
    n-nonane 179.23
    undecane 95.7
    tert-butylcyclohexane 113.26
    cyclooctane 267.33
    cyclopentanol 1149.86
    tetrahydropyran 3466.54
    tert-amyl methyl ether 500.9
    2,5,8-trioxanonane 835.93
    1-hexene 716.72
    2-isopropoxyethanol 431.56
    2,2,2-trifluoroethanol 171.17
    methyl butyrate 735.35

    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