2-Cyclohexene-1-methanethiol, 2,6,6-trimethyl-

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  • Identifiers

    CAS number
    71820-48-9

    Molecular formula
    C10H18S

    SMILES
    CC1=CCCC(C1CS)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 72.97%
    Tropical 68.34%
    Fruity 67.12%
    Green 55.24%
    Grapefruit 46.55%
    Woody 45.3%
    Black currant 42.03%
    Herbal 38.83%
    Citrus 37.01%
    Onion 36.09%

     

    Flavor
    Woody 64.05%
    Sweet 42.26%
    Wood 33.91%
    Pine 28.7%
    Herbal 27.58%
    Tropical 27.26%
    Camphor 26.73%
    Earthy 26.68%
    Dry 26.68%
    Minty 26.58%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    10.01 (weak base)

    Molecular weight
    170.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    218°C

    Flash point

    • 80.75 ˚C est.

  • Synonyms

    • 71820-48-9
    • 2-Cyclohexene-1-methanethiol, 2,6,6-trimethyl-
    • DTXSID80888000
    • RefChem:470879
    • DTXCID701027282
    • Cyclogeranyl mercaptan
    • (2,6,6-trimethylcyclohex-2-en-1-yl)methanethiol
    • AVZCLGHLTWUBHI-UHFFFAOYSA-N
    • 71820-48-9

  • Applications

    2-Cyclohexene-1-methanethiol, 2,6,6-trimethyl- (CAS 71820-48-9) is a sulfur-containing allylic thiol commonly considered for fragrance-related applications. In perfumery it can act as an odorant or aroma component, and it may be evaluated for use as a flavor/aroma ingredient where permitted. It may also be used in cosmetics and personal care products as a fragrance material; in household products such as cleaners and air fresheners to contribute to scent profiles; in industrial manufacturing as an intermediate for the synthesis of sulfur-containing compounds; and in polymer, coatings, inks, or adhesive formulations as a thiol-functional monomer or crosslinker in thiol-ene systems. All use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 545.85
    methanol 485.14
    isopropanol 410.96
    water 0.68
    ethyl acetate 535.95
    n-propanol 483.03
    acetone 648.15
    n-butanol 511.72
    acetonitrile 446.26
    DMF 376.76
    toluene 578.49
    isobutanol 389.95
    1,4-dioxane 1208.78
    methyl acetate 454.23
    THF 2091.6
    2-butanone 589.44
    n-pentanol 332.74
    sec-butanol 400.47
    n-hexane 262.14
    ethylene glycol 63.25
    NMP 467.21
    cyclohexane 382.52
    DMSO 339.92
    n-butyl acetate 608.74
    n-octanol 285.66
    chloroform 887.23
    n-propyl acetate 327.36
    acetic acid 222.6
    dichloromethane 721.75
    cyclohexanone 890.52
    propylene glycol 88.61
    isopropyl acetate 387.48
    DMAc 293.53
    2-ethoxyethanol 339.48
    isopentanol 422.45
    n-heptane 271.4
    ethyl formate 260.16
    1,2-dichloroethane 551.23
    n-hexanol 789.98
    2-methoxyethanol 509.59
    isobutyl acetate 277.5
    tetrachloromethane 307.83
    n-pentyl acetate 334.59
    transcutol 902.69
    n-heptanol 319.41
    ethylbenzene 196.96
    MIBK 378.86
    2-propoxyethanol 804.6
    tert-butanol 528.29
    MTBE 701.4
    2-butoxyethanol 388.45
    propionic acid 221.9
    o-xylene 245.98
    formic acid 60.94
    diethyl ether 1002.68
    m-xylene 365.87
    p-xylene 222.44
    chlorobenzene 439.53
    dimethyl carbonate 151.04
    n-octane 87.89
    formamide 77.15
    cyclopentanone 919.06
    2-pentanone 575.36
    anisole 314.9
    cyclopentyl methyl ether 920.31
    gamma-butyrolactone 787.58
    1-methoxy-2-propanol 426.46
    pyridine 648.96
    3-pentanone 459.26
    furfural 473.82
    n-dodecane 53.14
    diethylene glycol 359.5
    diisopropyl ether 344.47
    tert-amyl alcohol 396.66
    acetylacetone 442.6
    n-hexadecane 60.29
    acetophenone 220.54
    methyl propionate 379.76
    isopentyl acetate 531.23
    trichloroethylene 747.56
    n-nonanol 242.34
    cyclohexanol 543.3
    benzyl alcohol 202.38
    2-ethylhexanol 427.53
    isooctanol 244.48
    dipropyl ether 632.32
    1,2-dichlorobenzene 320.43
    ethyl lactate 121.73
    propylene carbonate 383.85
    n-methylformamide 202.63
    2-pentanol 380.16
    n-pentane 270.36
    1-propoxy-2-propanol 574.84
    1-methoxy-2-propyl acetate 451.13
    2-(2-methoxypropoxy) propanol 254.09
    mesitylene 241.16
    ε-caprolactone 618.93
    p-cymene 182.57
    epichlorohydrin 818.49
    1,1,1-trichloroethane 625.9
    2-aminoethanol 145.7
    morpholine-4-carbaldehyde 510.87
    sulfolane 623.53
    2,2,4-trimethylpentane 102.81
    2-methyltetrahydrofuran 1361.21
    n-hexyl acetate 451.52
    isooctane 103.02
    2-(2-butoxyethoxy)ethanol 395.33
    sec-butyl acetate 248.13
    tert-butyl acetate 443.8
    decalin 122.01
    glycerin 119.18
    diglyme 646.56
    acrylic acid 146.92
    isopropyl myristate 185.76
    n-butyric acid 392.6
    acetyl acetate 283.95
    di(2-ethylhexyl) phthalate 136.09
    ethyl propionate 264.56
    nitromethane 314.08
    1,2-diethoxyethane 535.36
    benzonitrile 290.37
    trioctyl phosphate 125.5
    1-bromopropane 627.55
    gamma-valerolactone 823.86
    n-decanol 178.21
    triethyl phosphate 137.41
    4-methyl-2-pentanol 242.65
    propionitrile 424.19
    vinylene carbonate 307.54
    1,1,2-trichlorotrifluoroethane 316.22
    DMS 231.49
    cumene 141.85
    2-octanol 207.61
    2-hexanone 395.96
    octyl acetate 219.15
    limonene 302.54
    1,2-dimethoxyethane 616.2
    ethyl orthosilicate 154.46
    tributyl phosphate 137.52
    diacetone alcohol 364.43
    N,N-dimethylaniline 192.54
    acrylonitrile 328.45
    aniline 374.38
    1,3-propanediol 246.6
    bromobenzene 481.95
    dibromomethane 644.01
    1,1,2,2-tetrachloroethane 555.99
    2-methyl-cyclohexyl acetate 266.31
    tetrabutyl urea 162.04
    diisobutyl methanol 225.61
    2-phenylethanol 341.17
    styrene 231.31
    dioctyl adipate 185.54
    dimethyl sulfate 169.54
    ethyl butyrate 346.97
    methyl lactate 134.22
    butyl lactate 195.13
    diethyl carbonate 192.2
    propanediol butyl ether 255.72
    triethyl orthoformate 246.84
    p-tert-butyltoluene 194.37
    methyl 4-tert-butylbenzoate 240.09
    morpholine 1095.0
    tert-butylamine 414.23
    n-dodecanol 138.91
    dimethoxymethane 548.11
    ethylene carbonate 312.28
    cyrene 215.22
    2-ethoxyethyl acetate 393.56
    2-ethylhexyl acetate 449.37
    1,2,4-trichlorobenzene 343.09
    4-methylpyridine 631.44
    dibutyl ether 396.31
    2,6-dimethyl-4-heptanol 225.61
    DEF 409.04
    dimethyl isosorbide 400.49
    tetrachloroethylene 423.36
    eugenol 209.88
    triacetin 253.74
    span 80 254.14
    1,4-butanediol 98.86
    1,1-dichloroethane 636.5
    2-methyl-1-pentanol 285.83
    methyl formate 184.19
    2-methyl-1-butanol 410.4
    n-decane 95.78
    butyronitrile 516.71
    3,7-dimethyl-1-octanol 252.49
    1-chlorooctane 245.2
    1-chlorotetradecane 104.24
    n-nonane 107.04
    undecane 67.86
    tert-butylcyclohexane 121.78
    cyclooctane 167.53
    cyclopentanol 494.16
    tetrahydropyran 1519.82
    tert-amyl methyl ether 470.17
    2,5,8-trioxanonane 397.7
    1-hexene 458.81
    2-isopropoxyethanol 285.45
    2,2,2-trifluoroethanol 84.65
    methyl butyrate 305.55

    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