1-Isothiocyanato-4-methylpentane

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    17608-07-0

    Molecular formula
    C7H13NS

    SMILES
    CC(C)CCCN=C=S

    Retention indicies (RI)

    • DB5: 1166.0
    • Carbowax: 1533.0

  • Odor profile

    Fragrance
    Green 90.47%
    Pungent 78.3%
    Radish 71.82%
    Vegetable 48.2%
    Sweet 36.1%
    Fatty 32.41%
    Cabbage 31.03%
    Metallic 29.06%
    Leafy 25.85%
    Spicy 25.64%

     

    Flavor
    Green 68.74%
    Herbal 20.9%
    Sharp 20.05%
    Tomato leaf 19.38%
    Spicy 19.11%
    Gooseberry 19.07%
    Syrup 19.0%
    Green pepper 18.58%
    Metallic 18.56%
    Cyclamen 18.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    9.06 (weak base)

    Molecular weight
    143.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    209°C

    Flash point

    • 70.33 ˚C est.

  • Synonyms

    • 1-Isothiocyanato-4-methylpentane
    • 4-Methylpentyl isothiocyanate
    • 17608-07-0
    • Pentane, 1-isothiocyanato-4-methyl-
    • 529M73J4FE
    • UNII-529M73J4FE
    • Isohexyl isothiocyanate
    • SCHEMBL1021255
    • DTXSID20334031
    • (phenylmethylene)-Propanedinitrile
    • CZWUENKYXFGDIG-UHFFFAOYSA-N
    • 1-Isothiocyanato-4-methylpentane #
    • AKOS012302170
    • Propanedinitrile, (phenylmethylene)- (9CI)

  • Applications

    1-Isothiocyanato-4-methylpentane (CAS 17608-07-0) is primarily used as an organic synthesis intermediate to introduce the isothiocyanate functionality into amine-containing substrates, enabling downstream formation of thiourea and dithiocarbamate derivatives. In industrial manufacturing, it serves as a building block for functionalized polymers and coatings, acting as a reactive modifier or crosslinking agent to enhance adhesion and network formation. It is also employed in adhesive formulations where the isothiocyanate group reacts with amine-containing matrices to promote covalent bonding. In materials science and surface engineering, it is used for surface functionalization of polymers and composites. In research and development, it may be evaluated as a versatile building block for pharmaceutical and agrochemical synthetic routes, offering pathways to more complex isothiocyanate-containing molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 111.57
    methanol 107.51
    isopropanol 69.72
    water 0.14
    ethyl acetate 148.87
    n-propanol 88.95
    acetone 293.71
    n-butanol 88.42
    acetonitrile 109.09
    DMF 335.76
    toluene 164.4
    isobutanol 63.06
    1,4-dioxane 420.34
    methyl acetate 157.88
    THF 555.49
    2-butanone 205.38
    n-pentanol 73.79
    sec-butanol 69.19
    n-hexane 23.36
    ethylene glycol 27.03
    NMP 334.83
    cyclohexane 63.5
    DMSO 350.54
    n-butyl acetate 206.31
    n-octanol 37.73
    chloroform 668.93
    n-propyl acetate 129.89
    acetic acid 180.51
    dichloromethane 481.55
    cyclohexanone 322.06
    propylene glycol 39.36
    isopropyl acetate 106.08
    DMAc 291.76
    2-ethoxyethanol 130.06
    isopentanol 82.39
    n-heptane 20.61
    ethyl formate 94.59
    1,2-dichloroethane 367.3
    n-hexanol 114.47
    2-methoxyethanol 190.95
    isobutyl acetate 99.98
    tetrachloromethane 117.06
    n-pentyl acetate 82.36
    transcutol 561.64
    n-heptanol 42.49
    ethylbenzene 67.32
    MIBK 102.78
    2-propoxyethanol 205.62
    tert-butanol 107.79
    MTBE 159.32
    2-butoxyethanol 103.01
    propionic acid 88.19
    o-xylene 87.44
    formic acid 49.44
    diethyl ether 176.9
    m-xylene 90.56
    p-xylene 97.71
    chlorobenzene 231.49
    dimethyl carbonate 61.73
    n-octane 5.6
    formamide 66.5
    cyclopentanone 381.11
    2-pentanone 160.57
    anisole 150.64
    cyclopentyl methyl ether 205.32
    gamma-butyrolactone 297.18
    1-methoxy-2-propanol 129.49
    pyridine 385.49
    3-pentanone 135.31
    furfural 374.44
    n-dodecane 4.23
    diethylene glycol 143.03
    diisopropyl ether 49.74
    tert-amyl alcohol 88.98
    acetylacetone 221.56
    n-hexadecane 5.04
    acetophenone 147.49
    methyl propionate 105.52
    isopentyl acetate 180.15
    trichloroethylene 775.95
    n-nonanol 37.94
    cyclohexanol 107.55
    benzyl alcohol 105.2
    2-ethylhexanol 77.61
    isooctanol 37.58
    dipropyl ether 120.98
    1,2-dichlorobenzene 211.2
    ethyl lactate 57.51
    propylene carbonate 171.14
    n-methylformamide 105.3
    2-pentanol 55.93
    n-pentane 22.24
    1-propoxy-2-propanol 157.54
    1-methoxy-2-propyl acetate 196.43
    2-(2-methoxypropoxy) propanol 134.82
    mesitylene 57.3
    ε-caprolactone 228.04
    p-cymene 56.22
    epichlorohydrin 421.11
    1,1,1-trichloroethane 388.84
    2-aminoethanol 53.03
    morpholine-4-carbaldehyde 346.27
    sulfolane 373.55
    2,2,4-trimethylpentane 14.11
    2-methyltetrahydrofuran 329.49
    n-hexyl acetate 103.09
    isooctane 10.28
    2-(2-butoxyethoxy)ethanol 157.55
    sec-butyl acetate 93.07
    tert-butyl acetate 136.98
    decalin 22.17
    glycerin 62.65
    diglyme 338.08
    acrylic acid 95.5
    isopropyl myristate 47.46
    n-butyric acid 138.75
    acetyl acetate 145.27
    di(2-ethylhexyl) phthalate 59.04
    ethyl propionate 92.51
    nitromethane 272.86
    1,2-diethoxyethane 216.31
    benzonitrile 156.72
    trioctyl phosphate 34.52
    1-bromopropane 195.89
    gamma-valerolactone 426.51
    n-decanol 27.89
    triethyl phosphate 65.39
    4-methyl-2-pentanol 41.72
    propionitrile 94.92
    vinylene carbonate 160.01
    1,1,2-trichlorotrifluoroethane 335.09
    DMS 124.1
    cumene 45.81
    2-octanol 25.36
    2-hexanone 146.78
    octyl acetate 56.86
    limonene 85.48
    1,2-dimethoxyethane 297.9
    ethyl orthosilicate 67.4
    tributyl phosphate 50.69
    diacetone alcohol 129.23
    N,N-dimethylaniline 96.69
    acrylonitrile 121.98
    aniline 148.15
    1,3-propanediol 77.56
    bromobenzene 280.94
    dibromomethane 336.6
    1,1,2,2-tetrachloroethane 590.61
    2-methyl-cyclohexyl acetate 117.3
    tetrabutyl urea 63.51
    diisobutyl methanol 50.14
    2-phenylethanol 135.44
    styrene 103.61
    dioctyl adipate 84.4
    dimethyl sulfate 101.36
    ethyl butyrate 130.94
    methyl lactate 65.66
    butyl lactate 70.5
    diethyl carbonate 85.55
    propanediol butyl ether 86.96
    triethyl orthoformate 105.76
    p-tert-butyltoluene 55.73
    methyl 4-tert-butylbenzoate 100.95
    morpholine 395.16
    tert-butylamine 75.08
    n-dodecanol 21.59
    dimethoxymethane 169.13
    ethylene carbonate 131.12
    cyrene 123.08
    2-ethoxyethyl acetate 141.25
    2-ethylhexyl acetate 154.95
    1,2,4-trichlorobenzene 275.86
    4-methylpyridine 308.44
    dibutyl ether 72.14
    2,6-dimethyl-4-heptanol 50.14
    DEF 167.95
    dimethyl isosorbide 243.82
    tetrachloroethylene 397.11
    eugenol 111.89
    triacetin 130.15
    span 80 112.95
    1,4-butanediol 37.08
    1,1-dichloroethane 320.14
    2-methyl-1-pentanol 72.8
    methyl formate 90.61
    2-methyl-1-butanol 69.6
    n-decane 7.13
    butyronitrile 107.31
    3,7-dimethyl-1-octanol 51.88
    1-chlorooctane 36.66
    1-chlorotetradecane 15.81
    n-nonane 6.51
    undecane 5.28
    tert-butylcyclohexane 18.47
    cyclooctane 18.24
    cyclopentanol 112.13
    tetrahydropyran 363.08
    tert-amyl methyl ether 112.25
    2,5,8-trioxanonane 225.7
    1-hexene 74.03
    2-isopropoxyethanol 98.01
    2,2,2-trifluoroethanol 61.21
    methyl butyrate 126.9

    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
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 0.5%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.61%