1,6-Octadiene-3-thiol, 3,7-dimethyl-

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  • Identifiers

    CAS number
    39707-47-6

    Molecular formula
    C10H18S

    SMILES
    CC(=CCCC(C)(C=C)S)C

  • Odor profile

    Fragrance
    Fruity 83.32%
    Citrus 57.48%
    Grapefruit 56.27%
    Sulfurous 52.49%
    Tropical 51.23%
    Fresh 47.77%
    Black currant 39.95%
    Green 37.94%
    Floral 32.26%
    Meaty 31.51%

     

    Flavor
    Woody 41.87%
    Sulfurous 35.18%
    Citrus 33.57%
    Floral 33.51%
    Green 31.39%
    Wood 30.06%
    Tropical 27.97%
    Herbal 26.57%
    Sweet 23.81%
    Flower 23.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    9.45 (weak base)

    Molecular weight
    170.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    206°C

    Flash point

    • 71.77 ˚C est.

  • Synonyms

    • Linalyl mercaptan
    • 3,7-Dimethylocta-1,6-diene-3-thiol
    • 39707-47-6
    • 1,6-Octadiene-3-thiol, 3,7-dimethyl-
    • EINECS 254-598-5
    • DTXSID90885782
    • thiolinalool
    • VUV4CY4E7N
    • PJZSIZBTDLXGEN-UHFFFAOYSA-N
    • DTXCID401025144
    • NS00058051

  • Applications

    1,6-Octadiene-3-thiol, 3,7-dimethyl- (CAS 39707-47-6) is a sulfur-containing organic compound that serves as an intermediate to introduce thiol functionality into organic molecules. In polymer and plastics applications, it is commonly used as a crosslinker or a participant in thiol-ene chemistry to form polymer networks rapidly via UV- or heat-initiated reactions, notably in UV-curable coatings, inks, and adhesives. It can also act as a curing agent for epoxy resins, enabling thioether linkages between epoxy matrices and sulfur-containing chains, and serves as a precursor for sulfur-containing polymers (polythioethers) or specialty monomers for advanced resins. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 342.55
    methanol 255.45
    isopropanol 247.86
    water 0.35
    ethyl acetate 293.81
    n-propanol 266.71
    acetone 179.99
    n-butanol 345.46
    acetonitrile 116.25
    DMF 168.15
    toluene 269.36
    isobutanol 167.72
    1,4-dioxane 785.2
    methyl acetate 169.49
    THF 931.44
    2-butanone 256.51
    n-pentanol 257.46
    sec-butanol 289.22
    n-hexane 159.51
    ethylene glycol 30.43
    NMP 215.48
    cyclohexane 234.63
    DMSO 152.57
    n-butyl acetate 405.58
    n-octanol 269.67
    chloroform 492.15
    n-propyl acetate 196.86
    acetic acid 133.88
    dichloromethane 319.15
    cyclohexanone 319.44
    propylene glycol 77.88
    isopropyl acetate 236.88
    DMAc 252.16
    2-ethoxyethanol 306.08
    isopentanol 268.04
    n-heptane 245.56
    ethyl formate 107.95
    1,2-dichloroethane 191.29
    n-hexanol 553.66
    2-methoxyethanol 392.69
    isobutyl acetate 168.78
    tetrachloromethane 120.0
    n-pentyl acetate 230.59
    transcutol 1184.21
    n-heptanol 264.12
    ethylbenzene 154.7
    MIBK 208.18
    2-propoxyethanol 546.47
    tert-butanol 340.45
    MTBE 505.17
    2-butoxyethanol 325.61
    propionic acid 98.3
    o-xylene 160.78
    formic acid 37.05
    diethyl ether 574.6
    m-xylene 183.42
    p-xylene 175.11
    chlorobenzene 181.49
    dimethyl carbonate 58.13
    n-octane 70.59
    formamide 53.31
    cyclopentanone 260.09
    2-pentanone 267.4
    anisole 275.22
    cyclopentyl methyl ether 470.25
    gamma-butyrolactone 198.89
    1-methoxy-2-propanol 355.63
    pyridine 358.34
    3-pentanone 197.74
    furfural 216.14
    n-dodecane 49.11
    diethylene glycol 223.58
    diisopropyl ether 226.06
    tert-amyl alcohol 351.12
    acetylacetone 205.95
    n-hexadecane 55.23
    acetophenone 181.92
    methyl propionate 159.66
    isopentyl acetate 370.46
    trichloroethylene 306.47
    n-nonanol 258.92
    cyclohexanol 284.92
    benzyl alcohol 156.99
    2-ethylhexanol 378.42
    isooctanol 196.68
    dipropyl ether 522.03
    1,2-dichlorobenzene 156.96
    ethyl lactate 84.44
    propylene carbonate 150.62
    n-methylformamide 78.65
    2-pentanol 288.88
    n-pentane 160.98
    1-propoxy-2-propanol 486.87
    1-methoxy-2-propyl acetate 359.47
    2-(2-methoxypropoxy) propanol 363.22
    mesitylene 126.78
    ε-caprolactone 307.67
    p-cymene 164.5
    epichlorohydrin 312.77
    1,1,1-trichloroethane 248.07
    2-aminoethanol 103.48
    morpholine-4-carbaldehyde 370.63
    sulfolane 188.32
    2,2,4-trimethylpentane 77.47
    2-methyltetrahydrofuran 741.45
    n-hexyl acetate 351.41
    isooctane 67.77
    2-(2-butoxyethoxy)ethanol 466.81
    sec-butyl acetate 194.08
    tert-butyl acetate 294.44
    decalin 93.87
    glycerin 94.59
    diglyme 711.29
    acrylic acid 63.43
    isopropyl myristate 181.19
    n-butyric acid 214.58
    acetyl acetate 166.43
    di(2-ethylhexyl) phthalate 144.78
    ethyl propionate 175.82
    nitromethane 119.45
    1,2-diethoxyethane 599.33
    benzonitrile 155.36
    trioctyl phosphate 106.37
    1-bromopropane 271.46
    gamma-valerolactone 383.14
    n-decanol 193.94
    triethyl phosphate 137.82
    4-methyl-2-pentanol 187.05
    propionitrile 140.98
    vinylene carbonate 120.89
    1,1,2-trichlorotrifluoroethane 208.25
    DMS 154.93
    cumene 106.67
    2-octanol 184.5
    2-hexanone 252.41
    octyl acetate 221.11
    limonene 273.01
    1,2-dimethoxyethane 560.73
    ethyl orthosilicate 162.05
    tributyl phosphate 124.11
    diacetone alcohol 258.66
    N,N-dimethylaniline 197.18
    acrylonitrile 97.72
    aniline 222.24
    1,3-propanediol 173.88
    bromobenzene 201.12
    dibromomethane 279.92
    1,1,2,2-tetrachloroethane 318.56
    2-methyl-cyclohexyl acetate 282.1
    tetrabutyl urea 160.52
    diisobutyl methanol 208.56
    2-phenylethanol 268.92
    styrene 187.75
    dioctyl adipate 207.8
    dimethyl sulfate 62.15
    ethyl butyrate 293.68
    methyl lactate 83.69
    butyl lactate 150.24
    diethyl carbonate 174.38
    propanediol butyl ether 239.15
    triethyl orthoformate 271.74
    p-tert-butyltoluene 175.36
    methyl 4-tert-butylbenzoate 217.01
    morpholine 838.57
    tert-butylamine 282.14
    n-dodecanol 153.31
    dimethoxymethane 251.01
    ethylene carbonate 117.96
    cyrene 191.3
    2-ethoxyethyl acetate 273.26
    2-ethylhexyl acetate 340.8
    1,2,4-trichlorobenzene 198.41
    4-methylpyridine 333.14
    dibutyl ether 372.78
    2,6-dimethyl-4-heptanol 208.56
    DEF 253.7
    dimethyl isosorbide 492.51
    tetrachloroethylene 208.94
    eugenol 202.46
    triacetin 235.59
    span 80 338.88
    1,4-butanediol 65.8
    1,1-dichloroethane 230.11
    2-methyl-1-pentanol 231.97
    methyl formate 50.01
    2-methyl-1-butanol 245.47
    n-decane 88.51
    butyronitrile 227.73
    3,7-dimethyl-1-octanol 263.4
    1-chlorooctane 195.92
    1-chlorotetradecane 90.12
    n-nonane 90.02
    undecane 63.02
    tert-butylcyclohexane 92.07
    cyclooctane 109.69
    cyclopentanol 207.28
    tetrahydropyran 861.63
    tert-amyl methyl ether 436.56
    2,5,8-trioxanonane 515.77
    1-hexene 298.57
    2-isopropoxyethanol 239.33
    2,2,2-trifluoroethanol 32.6
    methyl butyrate 203.82

    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