tert-OCTYL MERCAPTAN

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  • Identifiers

    CAS number
    141-59-3

    Molecular formula
    C8H18S

    SMILES
    CC(C)(C)CC(C)(C)S

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 89.38%
    Meaty 63.26%
    Tropical 49.95%
    Vegetable 42.76%
    Roasted 42.44%
    Savory 40.64%
    Fatty 36.75%
    Alliaceous 33.75%
    Onion 32.7%
    Burnt 32.48%

     

    Flavor
    Sulfurous 35.14%
    Green 29.75%
    Pungent 28.0%
    Earthy 27.22%
    Meaty 26.27%
    Sulfury 21.92%
    Catty 21.76%
    Blackberry 21.74%
    Black currant 21.58%
    Burnt 21.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    9.25 (weak base)

    Molecular weight
    146.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -74 °C

    Boiling point

    • 154-166 °C
    • 155 °C

    Flash point

    • 40.58 ˚C est.
    • 115 °F (46 °C) (Open cup)
    • 46 °C o.c.

    Solubility expt.

    • Solubility in water: none

  • Synonyms

    • tert-Octanethiol
    • tert-Octyl mercaptan
    • 141-59-3
    • 2,4,4-Trimethyl-2-pentanethiol
    • 2,4,4-Trimethylpentane-2-thiol
    • T-OCTYL MERCAPTAN
    • 2-Pentanethiol, 2,4,4-trimethyl-
    • terc. Oktanthiol
    • tert-Octylmercaptan
    • T-octanethiol
    • HSDB 6319
    • EINECS 205-490-1
    • UNII-K908VW4U2S
    • BRN 1732867
    • TERT-OCTYLTHIOL
    • UN3023
    • K908VW4U2S
    • 31511-35-0
    • DTXSID9059707
    • T-OCTYL MERCAPTAN [HSDB]
    • 2,4,4-Trimethyl-pentan-2-thiol
    • 4-01-00-01796 (Beilstein Handbook Reference)
    • terc. Oktanthiol [Czech]
    • isooctanethiol
    • tertOctanethiol
    • TOctyl mercaptan
    • tertOctylmercaptan
    • 2,4,4Trimethyl2pentanethiol
    • SCHEMBL316017
    • 2Pentanethiol, 2,4,4trimethyl
    • DTXCID4034572
    • AKOS025294491
    • DB-239481
    • NS00024588
    • O0026
    • Q27282104
    • tert-Octylmercaptan [UN3023] [Poison, Flammable liquid]

  • Applications

    tert-OCTYL MERCAPTAN (CAS 141-59-3) is used primarily as a sulfur-containing intermediate and functional additive in industry: as a chain-transfer agent in free-radical polymerization to regulate the molecular weight of vinyl and acrylic polymers; as an odorant additive for natural gas and LPG to enable leak detection; as an intermediate/precursor in the synthesis of other sulfur-containing specialty chemicals; and as a reactive thiol modifier in coatings and adhesives formulations, enabling thiol-ene chemistry or controlled crosslinking.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 468.47
    methanol 485.12
    isopropanol 420.93
    water 3.62
    ethyl acetate 649.71
    n-propanol 500.39
    acetone 537.45
    n-butanol 565.05
    acetonitrile 299.51
    DMF 475.72
    toluene 571.74
    isobutanol 469.62
    1,4-dioxane 773.28
    methyl acetate 591.19
    THF 1614.14
    2-butanone 659.95
    n-pentanol 417.08
    sec-butanol 575.55
    n-hexane 821.15
    ethylene glycol 103.18
    NMP 1027.86
    cyclohexane 958.49
    DMSO 318.36
    n-butyl acetate 1052.98
    n-octanol 664.97
    chloroform 983.03
    n-propyl acetate 454.31
    acetic acid 475.04
    dichloromethane 653.83
    cyclohexanone 1165.73
    propylene glycol 202.31
    isopropyl acetate 562.06
    DMAc 676.5
    2-ethoxyethanol 322.56
    isopentanol 531.08
    n-heptane 1137.51
    ethyl formate 318.15
    1,2-dichloroethane 471.61
    n-hexanol 1370.06
    2-methoxyethanol 486.21
    isobutyl acetate 442.66
    tetrachloromethane 363.84
    n-pentyl acetate 561.07
    transcutol 885.61
    n-heptanol 568.3
    ethylbenzene 343.18
    MIBK 555.6
    2-propoxyethanol 985.63
    tert-butanol 647.67
    MTBE 974.63
    2-butoxyethanol 491.08
    propionic acid 451.37
    o-xylene 461.84
    formic acid 144.81
    diethyl ether 847.77
    m-xylene 533.45
    p-xylene 435.83
    chlorobenzene 469.6
    dimethyl carbonate 228.05
    n-octane 335.27
    formamide 102.4
    cyclopentanone 1057.29
    2-pentanone 653.3
    anisole 379.89
    cyclopentyl methyl ether 1380.65
    gamma-butyrolactone 952.0
    1-methoxy-2-propanol 469.29
    pyridine 538.16
    3-pentanone 631.39
    furfural 585.51
    n-dodecane 209.08
    diethylene glycol 381.32
    diisopropyl ether 580.89
    tert-amyl alcohol 769.48
    acetylacetone 551.8
    n-hexadecane 229.43
    acetophenone 342.44
    methyl propionate 543.83
    isopentyl acetate 997.63
    trichloroethylene 745.27
    n-nonanol 541.8
    cyclohexanol 913.0
    benzyl alcohol 237.81
    2-ethylhexanol 1090.79
    isooctanol 466.53
    dipropyl ether 1163.86
    1,2-dichlorobenzene 383.59
    ethyl lactate 230.52
    propylene carbonate 645.95
    n-methylformamide 263.61
    2-pentanol 545.44
    n-pentane 617.29
    1-propoxy-2-propanol 970.03
    1-methoxy-2-propyl acetate 758.29
    2-(2-methoxypropoxy) propanol 483.45
    mesitylene 441.31
    ε-caprolactone 1003.65
    p-cymene 466.11
    epichlorohydrin 799.99
    1,1,1-trichloroethane 787.59
    2-aminoethanol 206.9
    morpholine-4-carbaldehyde 690.92
    sulfolane 939.45
    2,2,4-trimethylpentane 382.87
    2-methyltetrahydrofuran 1564.61
    n-hexyl acetate 940.72
    isooctane 333.26
    2-(2-butoxyethoxy)ethanol 565.74
    sec-butyl acetate 431.93
    tert-butyl acetate 724.64
    decalin 420.4
    glycerin 205.41
    diglyme 805.08
    acrylic acid 330.86
    isopropyl myristate 408.64
    n-butyric acid 612.61
    acetyl acetate 440.88
    di(2-ethylhexyl) phthalate 285.14
    ethyl propionate 451.1
    nitromethane 453.4
    1,2-diethoxyethane 605.17
    benzonitrile 314.76
    trioctyl phosphate 284.95
    1-bromopropane 682.81
    gamma-valerolactone 982.2
    n-decanol 403.27
    triethyl phosphate 326.73
    4-methyl-2-pentanol 405.47
    propionitrile 347.22
    vinylene carbonate 462.08
    1,1,2-trichlorotrifluoroethane 528.41
    DMS 441.74
    cumene 288.83
    2-octanol 459.78
    2-hexanone 538.16
    octyl acetate 501.96
    limonene 863.21
    1,2-dimethoxyethane 575.55
    ethyl orthosilicate 357.64
    tributyl phosphate 344.12
    diacetone alcohol 534.34
    N,N-dimethylaniline 319.88
    acrylonitrile 277.05
    aniline 394.55
    1,3-propanediol 272.47
    bromobenzene 515.71
    dibromomethane 658.77
    1,1,2,2-tetrachloroethane 713.74
    2-methyl-cyclohexyl acetate 649.73
    tetrabutyl urea 405.03
    diisobutyl methanol 557.74
    2-phenylethanol 465.56
    styrene 327.29
    dioctyl adipate 414.16
    dimethyl sulfate 290.78
    ethyl butyrate 666.61
    methyl lactate 243.3
    butyl lactate 401.75
    diethyl carbonate 388.05
    propanediol butyl ether 424.23
    triethyl orthoformate 547.43
    p-tert-butyltoluene 493.99
    methyl 4-tert-butylbenzoate 484.56
    morpholine 861.36
    tert-butylamine 607.91
    n-dodecanol 322.7
    dimethoxymethane 475.27
    ethylene carbonate 450.96
    cyrene 362.1
    2-ethoxyethyl acetate 498.35
    2-ethylhexyl acetate 957.76
    1,2,4-trichlorobenzene 458.77
    4-methylpyridine 648.74
    dibutyl ether 778.81
    2,6-dimethyl-4-heptanol 557.74
    DEF 663.28
    dimethyl isosorbide 746.13
    tetrachloroethylene 519.78
    eugenol 371.17
    triacetin 538.97
    span 80 527.84
    1,4-butanediol 142.8
    1,1-dichloroethane 603.0
    2-methyl-1-pentanol 438.14
    methyl formate 245.61
    2-methyl-1-butanol 600.77
    n-decane 356.98
    butyronitrile 431.24
    3,7-dimethyl-1-octanol 608.89
    1-chlorooctane 620.19
    1-chlorotetradecane 264.46
    n-nonane 407.9
    undecane 261.73
    tert-butylcyclohexane 458.32
    cyclooctane 593.65
    cyclopentanol 737.71
    tetrahydropyran 1337.41
    tert-amyl methyl ether 978.96
    2,5,8-trioxanonane 595.27
    1-hexene 856.87
    2-isopropoxyethanol 318.3
    2,2,2-trifluoroethanol 173.35
    methyl butyrate 521.8

    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