Undecyl isothiocyanate

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  • Identifiers

    CAS number
    19010-96-9

    Molecular formula
    C12H23NS

    SMILES
    CCCCCCCCCCCN=C=S

    Safety labels

  • Odor profile

    Fragrance
    Green 69.54%
    Fatty 63.62%
    Citrus 49.56%
    Pungent 41.47%
    Aldehydic 38.61%
    Waxy 37.18%
    Fresh 36.78%
    Radish 35.37%
    Sweet 30.31%
    Vegetable 30.11%

     

    Flavor
    Waxy 29.53%
    Fatty 23.38%
    Slightly waxy 21.05%
    Delicate 20.82%
    Grapefruit peel 20.78%
    Incense 20.71%
    Low 20.69%
    Citrus peel 20.58%
    Coumarinic 20.58%
    Diterpene 20.3%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.6

    pKa est.
    9.17 (weak base)

    Molecular weight
    213.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    301°C

    Flash point

    • 126.44 ˚C est.

  • Synonyms

    • Undecyl isothiocyanate
    • 19010-96-9
    • DTXSID90172482
    • RefChem:193113
    • DTXCID7094973
    • CFGGVVRPLBWNDW-UHFFFAOYSA-N
    • 1-Isothiocyanatoundecane
    • 1-Isothiocyanatoundecane #
    • SCHEMBL3792821
    • CHEMBL4097519
    • DB-044727
    • A813392
    • 19010-96-9

  • Applications

    Undecyl isothiocyanate, CAS 19010-96-9, is primarily used as an organic synthesis intermediate to prepare thiourea derivatives and heterocyclic structures for pharmaceutical and agrochemical research; it serves as a building block or precursor in polymer and coating formulations to introduce thiourea linkages and isothiocyanate functionality into materials; it functions as a reactive reagent to attach the isothiocyanate group into chemical libraries for drug discovery and materials development; it may be considered a fragrance or aroma intermediate in fragrance and flavor research; and it is used as a research reagent in library synthesis and materials development, including catalyst development and thiourea-containing networks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 146.35
    methanol 69.19
    isopropanol 184.56
    water 0.0
    ethyl acetate 839.86
    n-propanol 190.09
    acetone 1302.19
    n-butanol 227.5
    acetonitrile 245.23
    DMF 804.87
    toluene 722.24
    isobutanol 185.04
    1,4-dioxane 1230.95
    methyl acetate 553.01
    THF 2907.08
    2-butanone 1008.8
    n-pentanol 200.53
    sec-butanol 214.98
    n-hexane 213.1
    ethylene glycol 8.75
    NMP 1128.45
    cyclohexane 816.64
    DMSO 1591.59
    n-butyl acetate 1199.93
    n-octanol 158.05
    chloroform 2533.41
    n-propyl acetate 790.18
    acetic acid 197.41
    dichloromethane 2469.03
    cyclohexanone 2512.47
    propylene glycol 31.48
    isopropyl acetate 630.8
    DMAc 717.22
    2-ethoxyethanol 274.3
    isopentanol 274.36
    n-heptane 295.35
    ethyl formate 304.75
    1,2-dichloroethane 1969.38
    n-hexanol 330.93
    2-methoxyethanol 327.09
    isobutyl acetate 509.01
    tetrachloromethane 508.88
    n-pentyl acetate 658.01
    transcutol 1695.76
    n-heptanol 152.49
    ethylbenzene 336.77
    MIBK 608.24
    2-propoxyethanol 479.99
    tert-butanol 364.08
    MTBE 724.01
    2-butoxyethanol 301.0
    propionic acid 191.71
    o-xylene 415.77
    formic acid 13.89
    diethyl ether 859.09
    m-xylene 423.57
    p-xylene 479.09
    chlorobenzene 950.48
    dimethyl carbonate 155.48
    n-octane 71.22
    formamide 37.16
    cyclopentanone 2347.47
    2-pentanone 1066.06
    anisole 551.35
    cyclopentyl methyl ether 1474.36
    gamma-butyrolactone 1601.62
    1-methoxy-2-propanol 344.88
    pyridine 1450.24
    3-pentanone 829.3
    furfural 1143.59
    n-dodecane 33.5
    diethylene glycol 161.48
    diisopropyl ether 330.73
    tert-amyl alcohol 311.49
    acetylacetone 1112.0
    n-hexadecane 43.24
    acetophenone 589.61
    methyl propionate 516.59
    isopentyl acetate 920.04
    trichloroethylene 3226.84
    n-nonanol 160.1
    cyclohexanol 560.47
    benzyl alcohol 302.46
    2-ethylhexanol 347.91
    isooctanol 162.77
    dipropyl ether 1053.61
    1,2-dichlorobenzene 875.61
    ethyl lactate 181.19
    propylene carbonate 809.11
    n-methylformamide 163.55
    2-pentanol 228.48
    n-pentane 133.88
    1-propoxy-2-propanol 561.4
    1-methoxy-2-propyl acetate 772.62
    2-(2-methoxypropoxy) propanol 321.32
    mesitylene 310.14
    ε-caprolactone 1367.02
    p-cymene 298.8
    epichlorohydrin 1938.23
    1,1,1-trichloroethane 2177.18
    2-aminoethanol 36.75
    morpholine-4-carbaldehyde 979.61
    sulfolane 2285.92
    2,2,4-trimethylpentane 62.85
    2-methyltetrahydrofuran 1882.45
    n-hexyl acetate 649.23
    isooctane 54.14
    2-(2-butoxyethoxy)ethanol 439.74
    sec-butyl acetate 524.46
    tert-butyl acetate 771.48
    decalin 178.18
    glycerin 46.97
    diglyme 1123.05
    acrylic acid 137.01
    isopropyl myristate 271.97
    n-butyric acid 464.58
    acetyl acetate 514.93
    di(2-ethylhexyl) phthalate 177.86
    ethyl propionate 564.41
    nitromethane 516.68
    1,2-diethoxyethane 1171.46
    benzonitrile 555.17
    trioctyl phosphate 143.63
    1-bromopropane 1285.72
    gamma-valerolactone 1853.29
    n-decanol 115.31
    triethyl phosphate 305.36
    4-methyl-2-pentanol 163.72
    propionitrile 311.09
    vinylene carbonate 593.29
    1,1,2-trichlorotrifluoroethane 872.35
    DMS 414.8
    cumene 213.11
    2-octanol 132.69
    2-hexanone 847.61
    octyl acetate 298.76
    limonene 548.91
    1,2-dimethoxyethane 985.99
    ethyl orthosilicate 306.5
    tributyl phosphate 209.5
    diacetone alcohol 553.51
    N,N-dimethylaniline 349.31
    acrylonitrile 304.31
    aniline 444.7
    1,3-propanediol 92.05
    bromobenzene 1331.92
    dibromomethane 1791.04
    1,1,2,2-tetrachloroethane 2799.75
    2-methyl-cyclohexyl acetate 582.95
    tetrabutyl urea 283.1
    diisobutyl methanol 268.25
    2-phenylethanol 341.79
    styrene 478.24
    dioctyl adipate 405.8
    dimethyl sulfate 348.09
    ethyl butyrate 863.12
    methyl lactate 140.28
    butyl lactate 343.57
    diethyl carbonate 426.99
    propanediol butyl ether 228.42
    triethyl orthoformate 577.73
    p-tert-butyltoluene 279.43
    methyl 4-tert-butylbenzoate 408.44
    morpholine 1383.26
    tert-butylamine 277.12
    n-dodecanol 92.37
    dimethoxymethane 594.82
    ethylene carbonate 563.21
    cyrene 336.83
    2-ethoxyethyl acetate 702.6
    2-ethylhexyl acetate 814.37
    1,2,4-trichlorobenzene 969.43
    4-methylpyridine 1286.45
    dibutyl ether 720.86
    2,6-dimethyl-4-heptanol 268.25
    DEF 943.0
    dimethyl isosorbide 821.31
    tetrachloroethylene 1622.46
    eugenol 308.5
    triacetin 573.45
    span 80 340.37
    1,4-butanediol 43.17
    1,1-dichloroethane 1739.43
    2-methyl-1-pentanol 221.6
    methyl formate 159.63
    2-methyl-1-butanol 227.38
    n-decane 74.77
    butyronitrile 477.45
    3,7-dimethyl-1-octanol 225.16
    1-chlorooctane 306.53
    1-chlorotetradecane 104.5
    n-nonane 82.52
    undecane 46.33
    tert-butylcyclohexane 122.34
    cyclooctane 213.16
    cyclopentanol 498.61
    tetrahydropyran 2258.09
    tert-amyl methyl ether 542.2
    2,5,8-trioxanonane 650.29
    1-hexene 530.55
    2-isopropoxyethanol 263.43
    2,2,2-trifluoroethanol 64.07
    methyl butyrate 820.21

    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