1-Undecanethiol

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  • Identifiers

    CAS number
    5332-52-5

    Molecular formula
    C11H24S

    SMILES
    CCCCCCCCCCCS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 85.47%
    Meaty 78.31%
    Fatty 73.99%
    Savory 56.22%
    Roasted 53.8%
    Vegetable 48.72%
    Burnt 38.43%
    Onion 37.28%
    Alliaceous 37.25%
    Waxy 36.73%

     

    Flavor
    Fatty 42.12%
    Waxy 36.63%
    Fat 30.18%
    Alkane 30.02%
    Meaty 26.6%
    Sulfurous 25.7%
    Skunky 24.82%
    Incense 24.51%
    Citrus peel 24.26%
    Slightly waxy 24.24%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    9.1 (weak base)

    Molecular weight
    188.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 27 °F (NIOSH, 2024)
    • -3 °C
    • 27 °F

    Boiling point

    • 495 °F at 760 mmHg (NIOSH, 2024)
    • 257-259 °C
    • 495 °F

    Flash point

    • 98.54 ˚C est.
    • 109 °C

    Solubility expt.

    • Insoluble (NIOSH, 2024)
    • Solubility in water: none
    • Insoluble

  • Synonyms

    • 1-undecanethiol
    • 5332-52-5
    • Undecyl mercaptan
    • undecane-1-thiol
    • 1-Undecylthiol
    • NSC-4031
    • UNII-YY1144Q77A
    • DTXSID4074564
    • YY1144Q77A
    • 1-mercaptoundecane
    • n-Undecyl mercaptan
    • undecanethiol
    • undecylthiol
    • 1-UDT
    • undecylmercaptan
    • NSC 4031
    • MFCD00022097
    • 1-Undecanethiol, 98%
    • SCHEMBL131363
    • DTXCID8041402
    • NSC4031
    • AKOS015903186
    • FU36224
    • UNDECYL MERCAPTAN 1-UNDECANETHIOL
    • BP-27935
    • NS00120632
    • U0066
    • D92772
    • Q20964114

  • Applications

    1-Undecanethiol (CAS 5332-52-5) serves multiple specialized applications: in fragrance and personal-care formulations as a long-chain odorant and potential fixative; in surface chemistry to form self-assembled monolayers on gold and other noble metals for sensors, molecular electronics, and surface modification; as a stabilizing or capping ligand for metal nanoparticles in nanomaterial formulations; as a thiol-functional intermediate in organic synthesis to introduce long-chain mercaptan functionality; and as a reactive reagent for polymer modification via thiol-ene and related chemistries to tailor material surface properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 573.16
    methanol 239.83
    isopropanol 794.21
    water 0.0
    ethyl acetate 1695.87
    n-propanol 746.6
    acetone 1906.5
    n-butanol 1070.85
    acetonitrile 458.01
    DMF 732.45
    toluene 1267.19
    isobutanol 716.65
    1,4-dioxane 2885.02
    methyl acetate 905.79
    THF 6510.23
    2-butanone 1871.16
    n-pentanol 809.54
    sec-butanol 1006.61
    n-hexane 2220.44
    ethylene glycol 25.72
    NMP 922.74
    cyclohexane 4295.82
    DMSO 1485.68
    n-butyl acetate 4002.43
    n-octanol 612.66
    chloroform 2944.31
    n-propyl acetate 1717.2
    acetic acid 307.72
    dichloromethane 2701.36
    cyclohexanone 3618.42
    propylene glycol 81.82
    isopropyl acetate 1446.87
    DMAc 676.31
    2-ethoxyethanol 627.09
    isopentanol 1143.82
    n-heptane 3387.24
    ethyl formate 464.21
    1,2-dichloroethane 2392.73
    n-hexanol 1661.11
    2-methoxyethanol 750.34
    isobutyl acetate 1183.98
    tetrachloromethane 859.68
    n-pentyl acetate 1491.16
    transcutol 3056.33
    n-heptanol 677.23
    ethylbenzene 726.04
    MIBK 1484.25
    2-propoxyethanol 1386.69
    tert-butanol 1571.0
    MTBE 2913.02
    2-butoxyethanol 794.98
    propionic acid 343.41
    o-xylene 678.95
    formic acid 17.34
    diethyl ether 3855.99
    m-xylene 742.74
    p-xylene 899.6
    chlorobenzene 1067.45
    dimethyl carbonate 179.64
    n-octane 647.36
    formamide 38.98
    cyclopentanone 2858.59
    2-pentanone 2273.18
    anisole 860.71
    cyclopentyl methyl ether 3560.85
    gamma-butyrolactone 1667.29
    1-methoxy-2-propanol 844.29
    pyridine 2135.88
    3-pentanone 1553.51
    furfural 984.05
    n-dodecane 205.57
    diethylene glycol 370.05
    diisopropyl ether 1581.51
    tert-amyl alcohol 1285.59
    acetylacetone 1418.3
    n-hexadecane 257.03
    acetophenone 721.45
    methyl propionate 803.44
    isopentyl acetate 2707.97
    trichloroethylene 2772.8
    n-nonanol 591.91
    cyclohexanol 1594.27
    benzyl alcohol 434.58
    2-ethylhexanol 1716.41
    isooctanol 670.33
    dipropyl ether 6174.72
    1,2-dichlorobenzene 876.41
    ethyl lactate 274.52
    propylene carbonate 939.83
    n-methylformamide 187.95
    2-pentanol 1135.83
    n-pentane 1465.35
    1-propoxy-2-propanol 1829.53
    1-methoxy-2-propyl acetate 1490.49
    2-(2-methoxypropoxy) propanol 565.08
    mesitylene 581.3
    ε-caprolactone 2127.08
    p-cymene 775.72
    epichlorohydrin 2264.84
    1,1,1-trichloroethane 2716.46
    2-aminoethanol 102.0
    morpholine-4-carbaldehyde 1000.31
    sulfolane 1913.94
    2,2,4-trimethylpentane 398.73
    2-methyltetrahydrofuran 4970.09
    n-hexyl acetate 1478.65
    isooctane 382.67
    2-(2-butoxyethoxy)ethanol 892.68
    sec-butyl acetate 1293.65
    tert-butyl acetate 1772.86
    decalin 786.86
    glycerin 97.35
    diglyme 2059.2
    acrylic acid 184.62
    isopropyl myristate 662.32
    n-butyric acid 1036.62
    acetyl acetate 778.56
    di(2-ethylhexyl) phthalate 306.02
    ethyl propionate 1175.79
    nitromethane 504.94
    1,2-diethoxyethane 3312.98
    benzonitrile 715.51
    trioctyl phosphate 302.64
    1-bromopropane 3300.57
    gamma-valerolactone 2082.33
    n-decanol 419.96
    triethyl phosphate 640.25
    4-methyl-2-pentanol 685.71
    propionitrile 743.53
    vinylene carbonate 571.49
    1,1,2-trichlorotrifluoroethane 926.31
    DMS 518.1
    cumene 474.42
    2-octanol 552.46
    2-hexanone 2219.37
    octyl acetate 659.88
    limonene 1792.92
    1,2-dimethoxyethane 2328.43
    ethyl orthosilicate 740.21
    tributyl phosphate 419.0
    diacetone alcohol 1046.96
    N,N-dimethylaniline 566.26
    acrylonitrile 493.73
    aniline 698.32
    1,3-propanediol 264.07
    bromobenzene 1432.8
    dibromomethane 2654.97
    1,1,2,2-tetrachloroethane 2831.31
    2-methyl-cyclohexyl acetate 1300.23
    tetrabutyl urea 565.86
    diisobutyl methanol 1191.9
    2-phenylethanol 659.59
    styrene 926.21
    dioctyl adipate 720.56
    dimethyl sulfate 290.49
    ethyl butyrate 2603.8
    methyl lactate 183.41
    butyl lactate 603.92
    diethyl carbonate 1050.57
    propanediol butyl ether 438.8
    triethyl orthoformate 1658.57
    p-tert-butyltoluene 746.88
    methyl 4-tert-butylbenzoate 576.8
    morpholine 3116.19
    tert-butylamine 1462.58
    n-dodecanol 331.75
    dimethoxymethane 949.81
    ethylene carbonate 673.94
    cyrene 423.48
    2-ethoxyethyl acetate 1150.2
    2-ethylhexyl acetate 2479.8
    1,2,4-trichlorobenzene 940.83
    4-methylpyridine 1790.81
    dibutyl ether 3029.97
    2,6-dimethyl-4-heptanol 1191.9
    DEF 1517.73
    dimethyl isosorbide 1150.67
    tetrachloroethylene 1703.91
    eugenol 417.56
    triacetin 770.72
    span 80 668.54
    1,4-butanediol 101.85
    1,1-dichloroethane 2474.88
    2-methyl-1-pentanol 819.81
    methyl formate 149.81
    2-methyl-1-butanol 922.16
    n-decane 512.64
    butyronitrile 1355.68
    3,7-dimethyl-1-octanol 841.92
    1-chlorooctane 1073.2
    1-chlorotetradecane 340.08
    n-nonane 636.26
    undecane 300.75
    tert-butylcyclohexane 614.35
    cyclooctane 1272.89
    cyclopentanol 1275.67
    tetrahydropyran 6837.99
    tert-amyl methyl ether 1866.89
    2,5,8-trioxanonane 1092.55
    1-hexene 3352.64
    2-isopropoxyethanol 665.09
    2,2,2-trifluoroethanol 66.77
    methyl butyrate 1588.64

    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