Heptane, 1-isothiocyanato-

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  • Identifiers

    CAS number
    4426-83-9

    Molecular formula
    C8H15NS

    SMILES
    CCCCCCCN=C=S

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 90.63%
    Pungent 70.68%
    Radish 64.66%
    Fatty 53.42%
    Vegetable 48.78%
    Metallic 30.81%
    Cabbage 30.7%
    Leafy 28.17%
    Fresh 27.72%
    Aldehydic 27.15%

     

    Flavor
    Green 53.07%
    Citrus 28.26%
    Fatty 26.76%
    Herbal 22.92%
    Waxy 21.58%
    Dewy 19.35%
    Gooseberry 19.34%
    Coumarinic 19.32%
    Biscuit 19.3%
    Low 19.27%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    9.1 (weak base)

    Molecular weight
    157.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    233°C

    Flash point

    • 87.48 ˚C est.

  • Synonyms

    • Heptyl isothiocyanate
    • 4426-83-9
    • Heptane, 1-isothiocyanato-
    • EINECS 224-610-3
    • AI3-28262
    • DTXSID5063449
    • RefChem:783655
    • DTXCID1040299
    • 224-610-3
    • 1-Isothiocyanatoheptane
    • Heptylisothiocyanate
    • 1-heptyl isothiocyanate
    • n-Heptyl isothiocyanate
    • n-heptylisothiocyanate
    • MFCD00041138
    • 1-Isothiocyanatoheptane #
    • SCHEMBL330703
    • CHEMBL2285739
    • AKOS003352784
    • LS-13491
    • DB-051202
    • NS00031404
    • E78221
    • A826524
    • F008975
    • Heptyl isothiocyanate

  • Applications

    Chemical name: Heptane, 1-isothiocyanato-, CAS number: 4426-83-9. This is an isothiocyanate-functional compound used as an intermediate in organic synthesis, primarily to prepare thiourea derivatives and other isothiocyanate-containing products. In materials and coatings, it serves as a surface-functionalization agent and as a crosslinker for polymers and resin systems, and as a reactive handle to introduce isothiocyanate groups on surfaces for bonding with amines in biomolecules or biosensor applications. It may also be evaluated for use in adhesives formulations and other specialty polymer syntheses, subject to regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 528.68
    methanol 327.76
    isopropanol 420.97
    water 0.01
    ethyl acetate 1095.47
    n-propanol 452.95
    acetone 3230.83
    n-butanol 437.16
    acetonitrile 768.24
    DMF 1864.64
    toluene 1025.08
    isobutanol 338.76
    1,4-dioxane 1686.9
    methyl acetate 905.01
    THF 3552.44
    2-butanone 1819.16
    n-pentanol 368.5
    sec-butanol 367.59
    n-hexane 179.88
    ethylene glycol 47.96
    NMP 1882.25
    cyclohexane 493.7
    DMSO 4708.92
    n-butyl acetate 1452.84
    n-octanol 189.38
    chloroform 3365.94
    n-propyl acetate 870.46
    acetic acid 604.21
    dichloromethane 3685.85
    cyclohexanone 3175.07
    propylene glycol 115.27
    isopropyl acetate 659.88
    DMAc 1046.64
    2-ethoxyethanol 493.28
    isopentanol 400.45
    n-heptane 177.76
    ethyl formate 524.89
    1,2-dichloroethane 2910.88
    n-hexanol 516.75
    2-methoxyethanol 770.41
    isobutyl acetate 508.19
    tetrachloromethane 631.97
    n-pentyl acetate 630.91
    transcutol 3119.69
    n-heptanol 185.99
    ethylbenzene 363.85
    MIBK 685.79
    2-propoxyethanol 749.87
    tert-butanol 614.38
    MTBE 869.8
    2-butoxyethanol 372.66
    propionic acid 418.05
    o-xylene 455.61
    formic acid 68.62
    diethyl ether 1178.21
    m-xylene 512.64
    p-xylene 511.44
    chlorobenzene 1361.51
    dimethyl carbonate 255.48
    n-octane 45.3
    formamide 160.63
    cyclopentanone 3592.63
    2-pentanone 1585.63
    anisole 652.7
    cyclopentyl methyl ether 1588.44
    gamma-butyrolactone 2433.2
    1-methoxy-2-propanol 609.85
    pyridine 2385.54
    3-pentanone 1122.8
    furfural 1899.99
    n-dodecane 24.57
    diethylene glycol 380.53
    diisopropyl ether 306.27
    tert-amyl alcohol 449.5
    acetylacetone 1666.18
    n-hexadecane 31.03
    acetophenone 670.38
    methyl propionate 740.24
    isopentyl acetate 987.97
    trichloroethylene 5084.88
    n-nonanol 171.3
    cyclohexanol 700.53
    benzyl alcohol 422.15
    2-ethylhexanol 385.34
    isooctanol 162.9
    dipropyl ether 816.97
    1,2-dichlorobenzene 1117.32
    ethyl lactate 207.81
    propylene carbonate 1035.01
    n-methylformamide 527.04
    2-pentanol 340.0
    n-pentane 132.67
    1-propoxy-2-propanol 721.44
    1-methoxy-2-propyl acetate 886.41
    2-(2-methoxypropoxy) propanol 411.0
    mesitylene 313.37
    ε-caprolactone 1553.78
    p-cymene 266.1
    epichlorohydrin 2720.81
    1,1,1-trichloroethane 2681.47
    2-aminoethanol 135.23
    morpholine-4-carbaldehyde 1494.58
    sulfolane 3556.91
    2,2,4-trimethylpentane 53.65
    2-methyltetrahydrofuran 2344.66
    n-hexyl acetate 672.49
    isooctane 45.98
    2-(2-butoxyethoxy)ethanol 610.44
    sec-butyl acetate 492.27
    tert-butyl acetate 782.29
    decalin 125.73
    glycerin 150.37
    diglyme 1431.62
    acrylic acid 361.51
    isopropyl myristate 246.33
    n-butyric acid 758.22
    acetyl acetate 676.54
    di(2-ethylhexyl) phthalate 203.66
    ethyl propionate 560.32
    nitromethane 1401.41
    1,2-diethoxyethane 1382.55
    benzonitrile 882.25
    trioctyl phosphate 153.48
    1-bromopropane 1569.04
    gamma-valerolactone 2787.74
    n-decanol 123.15
    triethyl phosphate 263.51
    4-methyl-2-pentanol 194.21
    propionitrile 625.5
    vinylene carbonate 836.33
    1,1,2-trichlorotrifluoroethane 1431.87
    DMS 526.29
    cumene 200.0
    2-octanol 144.22
    2-hexanone 1104.24
    octyl acetate 288.58
    limonene 470.12
    1,2-dimethoxyethane 1272.58
    ethyl orthosilicate 267.69
    tributyl phosphate 226.17
    diacetone alcohol 698.64
    N,N-dimethylaniline 382.26
    acrylonitrile 775.49
    aniline 751.13
    1,3-propanediol 265.78
    bromobenzene 1885.78
    dibromomethane 2686.51
    1,1,2,2-tetrachloroethane 3574.62
    2-methyl-cyclohexyl acetate 512.16
    tetrabutyl urea 309.13
    diisobutyl methanol 250.63
    2-phenylethanol 466.3
    styrene 584.87
    dioctyl adipate 385.61
    dimethyl sulfate 566.26
    ethyl butyrate 772.2
    methyl lactate 234.46
    butyl lactate 384.29
    diethyl carbonate 387.86
    propanediol butyl ether 376.66
    triethyl orthoformate 484.54
    p-tert-butyltoluene 255.24
    methyl 4-tert-butylbenzoate 388.19
    morpholine 1961.93
    tert-butylamine 400.96
    n-dodecanol 97.75
    dimethoxymethane 983.36
    ethylene carbonate 696.38
    cyrene 403.33
    2-ethoxyethyl acetate 851.98
    2-ethylhexyl acetate 822.9
    1,2,4-trichlorobenzene 1319.24
    4-methylpyridine 2057.2
    dibutyl ether 639.89
    2,6-dimethyl-4-heptanol 250.63
    DEF 1197.67
    dimethyl isosorbide 916.52
    tetrachloroethylene 2258.6
    eugenol 377.51
    triacetin 625.99
    span 80 426.91
    1,4-butanediol 115.68
    1,1-dichloroethane 2444.23
    2-methyl-1-pentanol 315.37
    methyl formate 445.88
    2-methyl-1-butanol 347.63
    n-decane 49.85
    butyronitrile 818.09
    3,7-dimethyl-1-octanol 243.36
    1-chlorooctane 271.1
    1-chlorotetradecane 90.97
    n-nonane 55.94
    undecane 32.87
    tert-butylcyclohexane 96.21
    cyclooctane 126.33
    cyclopentanol 723.88
    tetrahydropyran 2564.45
    tert-amyl methyl ether 565.4
    2,5,8-trioxanonane 809.42
    1-hexene 585.88
    2-isopropoxyethanol 381.42
    2,2,2-trifluoroethanol 156.16
    methyl butyrate 833.43

    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