2-Isothiocyanatopentane

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  • Identifiers

    CAS number
    201224-94-4

    Molecular formula
    C6H11NS

    SMILES
    CCCC(C)N=C=S

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 90.95%
    Pungent 78.41%
    Radish 72.1%
    Vegetable 48.0%
    Cabbage 30.53%
    Metallic 27.58%
    Fatty 26.93%
    Tomato 25.89%
    Leafy 25.28%
    Sulfurous 23.93%

     

    Flavor
    Green 73.29%
    Pungent 27.98%
    Vegetable 24.17%
    Earthy 23.13%
    Mustard 20.51%
    Sharp 20.49%
    Spicy 20.42%
    Tomato leaf 19.22%
    Metallic 18.98%
    Gooseberry 18.93%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.16 (weak base)

    Molecular weight
    129.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    191°C

    Flash point

    • 69.77 ˚C est.

  • Synonyms

    • 2-Pentyl Isothiocyanate
    • 2-Isothiocyanatopentane
    • 201224-94-4
    • 2-pentylisothiocyanate
    • Pentane, 2-isothiocyanato-
    • MFCD00060396
    • 4-pentyl isothiocyanate
    • 2-Pentane isothiocyanate
    • 2-Isothiocyanatopentane #
    • SCHEMBL1021266
    • DTXSID50336826
    • AKOS000212556
    • FS-3922
    • DB-021473
    • F009558
    • 201224-94-4

  • Applications

    2-Isothiocyanatopentane (CAS 201224-94-4) is primarily used as a reactive intermediate in organic synthesis, enabling introduction of an isothiocyanate functionality and subsequent formation of thiourea derivatives upon reaction with amines; it may serve as a building block in pharmaceutical and agrochemical research. In polymer, coatings, and adhesives, it can act as a functional monomer or crosslinking reagent, leveraging the fast, selective reaction of isothiocyanate groups with amines or other nucleophiles to form covalent linkages and networks. In surface science and materials, it is used for surface functionalization and bio-labeling, where the isothiocyanate group forms thiourea linkages to amine-containing surfaces or probes. In synthetic design, it provides a handle to install isothiocyanate functionality into target compounds, enabling downstream transformations. In research settings, it may be evaluated as a chemical probe or labeling reagent for amine-containing substrates under appropriate safety and regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 375.07
    methanol 362.02
    isopropanol 227.92
    water 0.1
    ethyl acetate 408.79
    n-propanol 256.71
    acetone 906.92
    n-butanol 276.81
    acetonitrile 389.19
    DMF 613.44
    toluene 415.02
    isobutanol 174.52
    1,4-dioxane 936.18
    methyl acetate 385.22
    THF 1497.51
    2-butanone 532.4
    n-pentanol 226.22
    sec-butanol 196.13
    n-hexane 136.27
    ethylene glycol 48.54
    NMP 643.53
    cyclohexane 392.18
    DMSO 1107.93
    n-butyl acetate 628.96
    n-octanol 139.41
    chloroform 1674.03
    n-propyl acetate 319.96
    acetic acid 475.06
    dichloromethane 1382.74
    cyclohexanone 1024.38
    propylene glycol 70.28
    isopropyl acetate 245.26
    DMAc 432.12
    2-ethoxyethanol 257.73
    isopentanol 219.65
    n-heptane 136.92
    ethyl formate 263.21
    1,2-dichloroethane 877.26
    n-hexanol 347.61
    2-methoxyethanol 389.29
    isobutyl acetate 205.54
    tetrachloromethane 321.04
    n-pentyl acetate 266.66
    transcutol 1161.14
    n-heptanol 111.5
    ethylbenzene 166.29
    MIBK 220.17
    2-propoxyethanol 412.58
    tert-butanol 289.04
    MTBE 364.16
    2-butoxyethanol 189.42
    propionic acid 214.91
    o-xylene 181.44
    formic acid 95.36
    diethyl ether 511.41
    m-xylene 200.15
    p-xylene 222.36
    chlorobenzene 596.03
    dimethyl carbonate 104.57
    n-octane 38.52
    formamide 142.77
    cyclopentanone 956.95
    2-pentanone 435.04
    anisole 304.73
    cyclopentyl methyl ether 550.31
    gamma-butyrolactone 706.04
    1-methoxy-2-propanol 253.29
    pyridine 969.92
    3-pentanone 317.12
    furfural 745.81
    n-dodecane 26.46
    diethylene glycol 248.88
    diisopropyl ether 133.73
    tert-amyl alcohol 225.62
    acetylacetone 475.8
    n-hexadecane 31.65
    acetophenone 291.71
    methyl propionate 231.98
    isopentyl acetate 472.06
    trichloroethylene 1752.2
    n-nonanol 124.19
    cyclohexanol 354.25
    benzyl alcohol 209.65
    2-ethylhexanol 223.75
    isooctanol 89.33
    dipropyl ether 358.02
    1,2-dichlorobenzene 447.64
    ethyl lactate 101.7
    propylene carbonate 399.92
    n-methylformamide 245.29
    2-pentanol 167.74
    n-pentane 114.59
    1-propoxy-2-propanol 328.56
    1-methoxy-2-propyl acetate 384.34
    2-(2-methoxypropoxy) propanol 255.06
    mesitylene 129.32
    ε-caprolactone 588.66
    p-cymene 137.8
    epichlorohydrin 889.02
    1,1,1-trichloroethane 919.38
    2-aminoethanol 101.77
    morpholine-4-carbaldehyde 590.03
    sulfolane 899.36
    2,2,4-trimethylpentane 40.03
    2-methyltetrahydrofuran 986.15
    n-hexyl acetate 340.01
    isooctane 32.7
    2-(2-butoxyethoxy)ethanol 334.87
    sec-butyl acetate 193.14
    tert-butyl acetate 281.94
    decalin 89.1
    glycerin 92.09
    diglyme 641.05
    acrylic acid 205.81
    isopropyl myristate 148.51
    n-butyric acid 351.74
    acetyl acetate 304.8
    di(2-ethylhexyl) phthalate 144.05
    ethyl propionate 204.68
    nitromethane 670.16
    1,2-diethoxyethane 595.72
    benzonitrile 403.82
    trioctyl phosphate 96.19
    1-bromopropane 604.53
    gamma-valerolactone 876.73
    n-decanol 95.89
    triethyl phosphate 146.37
    4-methyl-2-pentanol 100.67
    propionitrile 263.9
    vinylene carbonate 364.99
    1,1,2-trichlorotrifluoroethane 578.39
    DMS 268.58
    cumene 97.46
    2-octanol 89.1
    2-hexanone 402.1
    octyl acetate 177.65
    limonene 248.44
    1,2-dimethoxyethane 610.6
    ethyl orthosilicate 144.62
    tributyl phosphate 134.65
    diacetone alcohol 255.56
    N,N-dimethylaniline 184.58
    acrylonitrile 300.31
    aniline 324.35
    1,3-propanediol 171.79
    bromobenzene 709.49
    dibromomethane 1071.38
    1,1,2,2-tetrachloroethane 1264.88
    2-methyl-cyclohexyl acetate 273.75
    tetrabutyl urea 172.16
    diisobutyl methanol 138.91
    2-phenylethanol 275.23
    styrene 257.36
    dioctyl adipate 222.27
    dimethyl sulfate 185.53
    ethyl butyrate 325.44
    methyl lactate 104.15
    butyl lactate 164.7
    diethyl carbonate 214.63
    propanediol butyl ether 186.59
    triethyl orthoformate 236.64
    p-tert-butyltoluene 131.51
    methyl 4-tert-butylbenzoate 193.87
    morpholine 883.62
    tert-butylamine 218.63
    n-dodecanol 78.44
    dimethoxymethane 363.02
    ethylene carbonate 296.8
    cyrene 213.29
    2-ethoxyethyl acetate 353.33
    2-ethylhexyl acetate 393.36
    1,2,4-trichlorobenzene 526.43
    4-methylpyridine 856.86
    dibutyl ether 305.94
    2,6-dimethyl-4-heptanol 138.91
    DEF 360.75
    dimethyl isosorbide 484.12
    tetrachloroethylene 802.26
    eugenol 202.06
    triacetin 305.58
    span 80 275.34
    1,4-butanediol 80.33
    1,1-dichloroethane 866.0
    2-methyl-1-pentanol 187.95
    methyl formate 212.35
    2-methyl-1-butanol 187.87
    n-decane 46.5
    butyronitrile 374.7
    3,7-dimethyl-1-octanol 158.75
    1-chlorooctane 164.55
    1-chlorotetradecane 69.28
    n-nonane 50.15
    undecane 32.87
    tert-butylcyclohexane 66.89
    cyclooctane 101.34
    cyclopentanol 333.49
    tetrahydropyran 1130.87
    tert-amyl methyl ether 237.32
    2,5,8-trioxanonane 459.08
    1-hexene 311.47
    2-isopropoxyethanol 181.36
    2,2,2-trifluoroethanol 114.41
    methyl butyrate 302.64

    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