1-Octanethiol

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  • Identifiers

    CAS number
    111-88-6

    Molecular formula
    C8H18S

    SMILES
    CCCCCCCCS

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1128.0

  • Odor profile

    Sulfurous 89.25%
    Meaty 81.47%
    Fatty 72.79%
    Roasted 63.21%
    Savory 61.74%
    Vegetable 60.76%
    Onion 48.23%
    Alliaceous 46.42%
    Burnt 42.23%
    Garlic 41.49%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    Molecular weight
    146.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • -57 °F (NIOSH, 2024)
    • -49.2 °C
    • Liquid molar volume = 0.174195 cu m/kmol; IG Heat of Formation = -1.7010X10+8 J/kmol; Heat Fusion at Melting Point = 2.4000X10+7 J/kmol
    • -49 °C
    • -57 °F

    Boiling point

    • 390 °F at 760 mmHg (NIOSH, 2024)
    • 199.1 °C at 760 mm Hg
    • 199 °C
    • 390 °F

    Flash point est.
    65.86 ˚C

    Flash point expt.

    • 115 °F (NIOSH, 2024)
    • 69 °C
    • 156 °F (69 °C) (Open cup)
    • 69 °C o.c.
    • (oc) 115 °F

    Solubility expt.

    • Insoluble (NIOSH, 2024)
    • Soluble in ethanol; slightly soluble in carbon tetrachloride
    • Insoluble in water
    • Solubility in water: none
    • Insoluble

  • Synonyms

    • 1-OCTANETHIOL
    • Octane-1-thiol
    • 111-88-6
    • 1-Mercaptooctane
    • n-Octyl mercaptan
    • Octyl mercaptan
    • Octanethiol
    • Octylthiol
    • 1-Octylthiol
    • n-Octanethiol
    • Octylmercaptan
    • n-Octylthiol
    • n-Octylmercaptan
    • 1-Octyl mercaptan
    • n-Octanethiolate
    • 1-octylmercaptan
    • NSC 41903
    • 42GO2PA46L
    • DTXSID4026894
    • HSDB 5552
    • EINECS 203-918-1
    • NSC-41903
    • 1-OCTANETHIOL [HSDB]
    • AI3-06557
    • DTXCID506894
    • CHEBI:188351
    • EC 203-918-1
    • MFCD00004912
    • NSC-151955
    • 94805-33-1
    • octanthiol
    • UNII-42GO2PA46L
    • nOctanethiolate
    • nOctylmercaptan
    • 1Mercaptooctane
    • octane thiol
    • 1Octylthiol
    • Octane1thiol
    • nOctyl mercaptan
    • n-octyl thiol
    • Mercaptan C8
    • Octanethiol-(1)
    • n-oct-1-yl mercaptan
    • 1-OCTYL THIOL
    • SCHEMBL23406
    • 1-Octanethiol, >=98.5%
    • CHEMBL3182056
    • NSC41903
    • Tox21_201799
    • AKOS015897467
    • NCGC00249120-01
    • NCGC00259348-01
    • BP-20994
    • CAS-111-88-6
    • LS-13551
    • DB-021341
    • NS00005647
    • O0025
    • EN300-1289003
    • Q11883826
    • 203-918-1

  • Applications

    1-Octanethiol (octyl mercaptan, CAS 111-88-6) is used as a hydrophobic alkanethiol to form self-assembled monolayers (SAMs) on gold, silver, and other coinage metals for micro/nanofabrication and biosensing, tuning surface energy, wettability and adhesion, and mitigating fouling; as a ligand/capping agent that stabilizes metal nanoparticles and quantum dots, enabling control over size, dispersion, and surface passivation; as a chain-transfer agent in free-radical polymerizations of acrylates, styrenics, and related systems to regulate molecular weight, end-group functionality, and dispersity; as a versatile building block in organic synthesis to access thioethers, disulfides, sulfoxides/sulfones, and to introduce octylthio groups that modulate lipophilicity and electronic properties in functional molecules; in electrochemistry and analytical science as a diluent thiol in mixed SAMs to control functional-group density, suppress nonspecific adsorption, and calibrate sensors; and in materials chemistry for nanocrystal and metal sulfide syntheses where it serves as both a surface ligand and, in some protocols, a sulfur source, as well as a model thiol corrosion inhibitor via formation of protective thiolate films on copper/brass surfaces.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2359.72
    methanol 1296.05
    isopropanol 2668.42
    water 0.03
    ethyl acetate 2857.72
    n-propanol 2469.0
    acetone 4657.01
    n-butanol 3285.05
    acetonitrile 1469.8
    DMF 1673.69
    toluene 1825.21
    isobutanol 2011.92
    1,4-dioxane 5054.57
    methyl acetate 1716.29
    THF 10369.43
    2-butanone 3491.15
    n-pentanol 2050.73
    sec-butanol 2636.63
    n-hexane 3185.57
    ethylene glycol 131.72
    NMP 1321.65
    cyclohexane 5233.98
    DMSO 3153.21
    n-butyl acetate 5827.93
    n-octanol 1082.5
    chloroform 4564.83
    n-propyl acetate 2333.07
    acetic acid 962.77
    dichloromethane 4082.47
    cyclohexanone 5133.51
    propylene glycol 288.48
    isopropyl acetate 2028.72
    DMAc 969.23
    2-ethoxyethanol 1367.78
    isopentanol 2658.73
    n-heptane 4158.17
    ethyl formate 1012.09
    1,2-dichloroethane 3376.93
    n-hexanol 3885.59
    2-methoxyethanol 2043.61
    isobutyl acetate 1417.3
    tetrachloromethane 1367.62
    n-pentyl acetate 1754.41
    transcutol 4475.44
    n-heptanol 1294.35
    ethylbenzene 837.73
    MIBK 2069.04
    2-propoxyethanol 2852.85
    tert-butanol 3578.38
    MTBE 4496.95
    2-butoxyethanol 1362.65
    propionic acid 949.86
    o-xylene 785.27
    formic acid 84.01
    diethyl ether 7038.92
    m-xylene 913.36
    p-xylene 1030.09
    chlorobenzene 1547.26
    dimethyl carbonate 280.99
    n-octane 743.45
    formamide 143.6
    cyclopentanone 4337.12
    2-pentanone 3966.48
    anisole 1050.41
    cyclopentyl methyl ether 4661.92
    gamma-butyrolactone 2585.85
    1-methoxy-2-propanol 1833.52
    pyridine 3481.86
    3-pentanone 2247.37
    furfural 1546.7
    n-dodecane 252.25
    diethylene glycol 902.43
    diisopropyl ether 2015.08
    tert-amyl alcohol 2474.9
    acetylacetone 2143.26
    n-hexadecane 302.83
    acetophenone 788.89
    methyl propionate 1329.55
    isopentyl acetate 3568.16
    trichloroethylene 3914.71
    n-nonanol 929.58
    cyclohexanol 2945.24
    benzyl alcohol 694.62
    2-ethylhexanol 2803.73
    isooctanol 1034.69
    dipropyl ether 7595.66
    1,2-dichlorobenzene 1027.39
    ethyl lactate 375.69
    propylene carbonate 1334.88
    n-methylformamide 572.96
    2-pentanol 2594.86
    n-pentane 2551.23
    1-propoxy-2-propanol 3146.58
    1-methoxy-2-propyl acetate 1888.23
    2-(2-methoxypropoxy) propanol 719.39
    mesitylene 635.57
    ε-caprolactone 2907.78
    p-cymene 868.85
    epichlorohydrin 3178.34
    1,1,1-trichloroethane 3526.18
    2-aminoethanol 396.86
    morpholine-4-carbaldehyde 1496.51
    sulfolane 2463.16
    2,2,4-trimethylpentane 529.02
    2-methyltetrahydrofuran 7691.88
    n-hexyl acetate 1799.16
    isooctane 495.4
    2-(2-butoxyethoxy)ethanol 1268.94
    sec-butyl acetate 1399.32
    tert-butyl acetate 1987.05
    decalin 775.72
    glycerin 315.25
    diglyme 2728.65
    acrylic acid 516.59
    isopropyl myristate 688.65
    n-butyric acid 2495.39
    acetyl acetate 1120.09
    di(2-ethylhexyl) phthalate 352.26
    ethyl propionate 1429.01
    nitromethane 1198.84
    1,2-diethoxyethane 4340.84
    benzonitrile 1157.24
    trioctyl phosphate 363.82
    1-bromopropane 5085.29
    gamma-valerolactone 3186.16
    n-decanol 634.79
    triethyl phosphate 623.39
    4-methyl-2-pentanol 1236.0
    propionitrile 1915.05
    vinylene carbonate 892.6
    1,1,2-trichlorotrifluoroethane 1413.16
    DMS 610.36
    cumene 489.58
    2-octanol 891.85
    2-hexanone 3257.27
    octyl acetate 754.43
    limonene 2103.01
    1,2-dimethoxyethane 3761.23
    ethyl orthosilicate 740.61
    tributyl phosphate 475.7
    diacetone alcohol 1443.02
    N,N-dimethylaniline 608.22
    acrylonitrile 1295.36
    aniline 1289.46
    1,3-propanediol 906.91
    bromobenzene 1830.61
    dibromomethane 4133.27
    1,1,2,2-tetrachloroethane 3382.58
    2-methyl-cyclohexyl acetate 1327.33
    tetrabutyl urea 633.06
    diisobutyl methanol 1535.77
    2-phenylethanol 1097.89
    styrene 1176.51
    dioctyl adipate 749.59
    dimethyl sulfate 389.91
    ethyl butyrate 3132.12
    methyl lactate 310.0
    butyl lactate 773.69
    diethyl carbonate 1179.61
    propanediol butyl ether 784.78
    triethyl orthoformate 1798.18
    p-tert-butyltoluene 808.01
    methyl 4-tert-butylbenzoate 582.92
    morpholine 5706.76
    tert-butylamine 3159.04
    n-dodecanol 478.95
    dimethoxymethane 1794.98
    ethylene carbonate 1025.19
    cyrene 495.75
    2-ethoxyethyl acetate 1398.59
    2-ethylhexyl acetate 3058.92
    1,2,4-trichlorobenzene 1072.96
    4-methylpyridine 2886.42
    dibutyl ether 3645.44
    2,6-dimethyl-4-heptanol 1535.77
    DEF 2179.69
    dimethyl isosorbide 1261.12
    tetrachloroethylene 2395.63
    eugenol 510.19
    triacetin 827.05
    span 80 920.49
    1,4-butanediol 305.51
    1,1-dichloroethane 4130.19
    2-methyl-1-pentanol 1599.0
    methyl formate 411.02
    2-methyl-1-butanol 2108.08
    n-decane 599.36
    butyronitrile 3166.9
    3,7-dimethyl-1-octanol 1175.98
    1-chlorooctane 1257.92
    1-chlorotetradecane 386.1
    n-nonane 760.35
    undecane 360.77
    tert-butylcyclohexane 649.16
    cyclooctane 1386.93
    cyclopentanol 2657.93
    tetrahydropyran 11208.16
    tert-amyl methyl ether 2524.29
    2,5,8-trioxanonane 1384.39
    1-hexene 5505.86
    2-isopropoxyethanol 1117.81
    2,2,2-trifluoroethanol 166.94
    methyl butyrate 2101.18

    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

Botanical

Name CAS Botanical Proportion
Couroupita guianensis flower (Brazil) Couroupita guainensis Auble., fam. Lecythidaceae 0.1%