3-Mercaptopinane

Overview IFRA Request a quote

  • Identifiers

    CAS number
    72361-41-2

    Molecular formula
    C10H18S

    SMILES
    CC1C2CC(C2(C)C)CC1S

  • Odor profile

    Fragrance
    Fruity 86.1%
    Green 79.35%
    Sulfurous 78.55%
    Tropical 76.31%
    Black currant 45.3%
    Grapefruit 40.3%
    Onion 37.47%
    Mint 37.23%
    Herbal 36.57%
    Vegetable 36.22%

     

    Flavor
    Woody 51.11%
    Herbal 46.76%
    Sweet 45.11%
    Pine 37.83%
    Herb 35.24%
    Minty 34.81%
    Camphor 34.73%
    Earthy 32.12%
    Green 31.49%
    Spicy 30.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    9.44 (weak base)

    Molecular weight
    170.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    231°C

    Flash point

    • 59.64 ˚C est.

  • Synonyms

    • 3-Mercaptopinane
    • 72361-41-2
    • EINECS 276-598-4
    • QK04RE823W
    • 3-PINANETHIOL
    • 2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTANE-3-THIOL
    • 2,6,6-Trimethylbicyclo(3.1.1)heptane-3-thiol
    • Bicyclo(3.1.1)heptane-3-thiol, 2,6,6-trimethyl-
    • Bicyclo[3.1.1]heptane-3-thiol, 2,6,6-trimethyl-
    • DTXSID20868129
    • (+/-)-3-MERCAPTOPINANE
    • 3-MERCAPTOPINANE, (+/-)-
    • FEMA NO. 3503, 3-MERCAPTO-
    • UNII-QK04RE823W
    • SCHEMBL173052
    • DTXCID60816265
    • BLTKIZZDFQAPPT-UHFFFAOYSA-N
    • NS00062066
    • Q27287302
    • 276-598-4

  • Applications

    3-Mercaptopinane (CAS 72361-41-2) is a thiol-containing pinane derivative that may serve as a fragrance ingredient in perfumery and cosmetic formulations; it can act as an intermediate in the synthesis of sulfur-containing compounds; its thiol functionality enables it to participate in thiol-ene or thiol-epoxy chemistries, offering potential as a crosslinking or reactive agent in coatings, inks, and adhesives; and it may be evaluated as a building block or specialty precursor in polymer and plastics chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 308.81
    methanol 260.64
    isopropanol 295.41
    water 3.12
    ethyl acetate 322.23
    n-propanol 280.83
    acetone 402.98
    n-butanol 269.31
    acetonitrile 284.56
    DMF 295.64
    toluene 224.78
    isobutanol 204.12
    1,4-dioxane 669.11
    methyl acetate 322.21
    THF 904.12
    2-butanone 319.41
    n-pentanol 157.32
    sec-butanol 202.06
    n-hexane 52.04
    ethylene glycol 77.61
    NMP 177.04
    cyclohexane 81.21
    DMSO 234.99
    n-butyl acetate 310.6
    n-octanol 155.73
    chloroform 546.28
    n-propyl acetate 188.22
    acetic acid 151.88
    dichloromethane 408.74
    cyclohexanone 341.54
    propylene glycol 102.17
    isopropyl acetate 248.01
    DMAc 213.72
    2-ethoxyethanol 247.17
    isopentanol 222.9
    n-heptane 68.78
    ethyl formate 179.99
    1,2-dichloroethane 300.93
    n-hexanol 337.54
    2-methoxyethanol 393.08
    isobutyl acetate 156.02
    tetrachloromethane 173.47
    n-pentyl acetate 178.6
    transcutol 618.48
    n-heptanol 173.42
    ethylbenzene 114.62
    MIBK 219.96
    2-propoxyethanol 494.42
    tert-butanol 309.78
    MTBE 343.26
    2-butoxyethanol 273.73
    propionic acid 151.34
    o-xylene 142.16
    formic acid 58.78
    diethyl ether 385.82
    m-xylene 189.77
    p-xylene 154.35
    chlorobenzene 215.33
    dimethyl carbonate 136.74
    n-octane 33.76
    formamide 105.4
    cyclopentanone 464.17
    2-pentanone 290.33
    anisole 207.84
    cyclopentyl methyl ether 362.38
    gamma-butyrolactone 415.22
    1-methoxy-2-propanol 361.58
    pyridine 335.22
    3-pentanone 228.15
    furfural 292.23
    n-dodecane 24.01
    diethylene glycol 331.0
    diisopropyl ether 162.44
    tert-amyl alcohol 203.89
    acetylacetone 327.06
    n-hexadecane 26.95
    acetophenone 166.28
    methyl propionate 244.39
    isopentyl acetate 275.84
    trichloroethylene 451.21
    n-nonanol 138.19
    cyclohexanol 203.03
    benzyl alcohol 141.04
    2-ethylhexanol 178.62
    isooctanol 135.92
    dipropyl ether 270.44
    1,2-dichlorobenzene 186.03
    ethyl lactate 106.92
    propylene carbonate 215.32
    n-methylformamide 185.86
    2-pentanol 200.24
    n-pentane 69.23
    1-propoxy-2-propanol 359.11
    1-methoxy-2-propyl acetate 331.73
    2-(2-methoxypropoxy) propanol 192.42
    mesitylene 137.53
    ε-caprolactone 292.47
    p-cymene 105.73
    epichlorohydrin 464.54
    1,1,1-trichloroethane 336.5
    2-aminoethanol 139.5
    morpholine-4-carbaldehyde 313.06
    sulfolane 315.27
    2,2,4-trimethylpentane 32.77
    2-methyltetrahydrofuran 470.79
    n-hexyl acetate 226.64
    isooctane 40.83
    2-(2-butoxyethoxy)ethanol 277.42
    sec-butyl acetate 153.62
    tert-butyl acetate 271.21
    decalin 40.18
    glycerin 137.86
    diglyme 467.36
    acrylic acid 117.17
    isopropyl myristate 111.88
    n-butyric acid 234.63
    acetyl acetate 213.26
    di(2-ethylhexyl) phthalate 85.99
    ethyl propionate 177.44
    nitromethane 283.44
    1,2-diethoxyethane 322.78
    benzonitrile 176.4
    trioctyl phosphate 78.69
    1-bromopropane 243.52
    gamma-valerolactone 469.02
    n-decanol 106.2
    triethyl phosphate 98.6
    4-methyl-2-pentanol 151.17
    propionitrile 250.64
    vinylene carbonate 208.69
    1,1,2-trichlorotrifluoroethane 237.92
    DMS 188.38
    cumene 91.27
    2-octanol 118.09
    2-hexanone 189.0
    octyl acetate 126.89
    limonene 125.84
    1,2-dimethoxyethane 401.35
    ethyl orthosilicate 104.04
    tributyl phosphate 87.82
    diacetone alcohol 254.52
    N,N-dimethylaniline 133.66
    acrylonitrile 239.63
    aniline 206.26
    1,3-propanediol 230.62
    bromobenzene 229.76
    dibromomethane 318.52
    1,1,2,2-tetrachloroethane 342.36
    2-methyl-cyclohexyl acetate 155.71
    tetrabutyl urea 95.78
    diisobutyl methanol 130.88
    2-phenylethanol 224.04
    styrene 126.46
    dioctyl adipate 110.11
    dimethyl sulfate 148.04
    ethyl butyrate 200.71
    methyl lactate 135.71
    butyl lactate 138.89
    diethyl carbonate 132.16
    propanediol butyl ether 200.31
    triethyl orthoformate 157.4
    p-tert-butyltoluene 116.61
    methyl 4-tert-butylbenzoate 172.42
    morpholine 541.02
    tert-butylamine 225.08
    n-dodecanol 85.37
    dimethoxymethane 368.16
    ethylene carbonate 201.4
    cyrene 143.38
    2-ethoxyethyl acetate 253.27
    2-ethylhexyl acetate 217.69
    1,2,4-trichlorobenzene 203.46
    4-methylpyridine 296.91
    dibutyl ether 178.77
    2,6-dimethyl-4-heptanol 130.88
    DEF 201.86
    dimethyl isosorbide 286.39
    tetrachloroethylene 266.78
    eugenol 165.21
    triacetin 183.17
    span 80 167.99
    1,4-butanediol 90.05
    1,1-dichloroethane 356.68
    2-methyl-1-pentanol 126.25
    methyl formate 163.72
    2-methyl-1-butanol 177.52
    n-decane 40.57
    butyronitrile 248.03
    3,7-dimethyl-1-octanol 142.62
    1-chlorooctane 108.4
    1-chlorotetradecane 49.82
    n-nonane 40.94
    undecane 29.99
    tert-butylcyclohexane 42.68
    cyclooctane 42.34
    cyclopentanol 226.28
    tetrahydropyran 544.85
    tert-amyl methyl ether 201.18
    2,5,8-trioxanonane 283.61
    1-hexene 124.68
    2-isopropoxyethanol 202.27
    2,2,2-trifluoroethanol 97.48
    methyl butyrate 194.6

    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