8-Phenyloctyl isothiocyanate

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  • Identifiers

    CAS number
    157469-20-0

    Molecular formula
    C15H21NS

    SMILES
    C1=CC=C(C=C1)CCCCCCCCN=C=S

    Safety labels

  • Odor profile

    Fragrance
    Fatty 56.27%
    Green 54.52%
    Pungent 39.23%
    Citrus 36.48%
    Waxy 35.0%
    Aldehydic 34.23%
    Sweet 33.93%
    Radish 33.75%
    Fresh 33.07%
    Vegetable 30.01%

     

    Flavor
    Green 31.43%
    Waxy 31.06%
    Fatty 22.7%
    Herbal 21.53%
    Oily 20.16%
    Mild 20.13%
    Low 19.74%
    Gooseberry 19.57%
    Delicate 19.53%
    Diterpene 19.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.4

    pKa est.
    8.48 (weak base)

    Molecular weight
    247.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    372°C

    Flash point

    • 157.66 ˚C est.

  • Synonyms

    • 8-Phenyloctyl isothiocyanate
    • 157469-20-0
    • (8-Isothiocyanatooctyl)benzene
    • CCRIS 7547
    • F8RAR6TDF6
    • (8-Isothiocyanatoctyl)benzene
    • Phenyloctyl isothiocyanate, 8-
    • CHEMBL5980865
    • SCHEMBL17274428
    • US9963444, Example 3
    • DTXSID90166265
    • Benzene, (8-isothiocyanatoctyl)-
    • BDBM393300
    • 157469-20-0

  • Applications

    8-Phenyloctyl isothiocyanate (CAS 157469-20-0) can be used as a building block in the synthesis of thiourea/urea derivatives and as a reactive handle for functionalizing polymers and coatings; in fragrance and cosmetics, it may serve as a fragrance ingredient or odorant precursor in limited formulations; in industrial manufacturing it is evaluated as an intermediate for coatings, adhesives, and polymer systems where isothiocyanate functionality enables linkage to amine groups; it may also be studied as a reagent for preparing functionalized materials and specialty polymers; usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 152.57
    methanol 101.37
    isopropanol 105.64
    water 0.0
    ethyl acetate 779.17
    n-propanol 139.84
    acetone 1557.63
    n-butanol 139.27
    acetonitrile 248.21
    DMF 873.11
    toluene 565.2
    isobutanol 101.14
    1,4-dioxane 1273.78
    methyl acetate 555.12
    THF 2157.32
    2-butanone 899.5
    n-pentanol 125.1
    sec-butanol 106.93
    n-hexane 26.52
    ethylene glycol 12.05
    NMP 738.19
    cyclohexane 132.42
    DMSO 2145.43
    n-butyl acetate 561.39
    n-octanol 50.84
    chloroform 2361.25
    n-propyl acetate 493.39
    acetic acid 195.23
    dichloromethane 2892.77
    cyclohexanone 1661.09
    propylene glycol 33.59
    isopropyl acetate 429.17
    DMAc 810.31
    2-ethoxyethanol 271.72
    isopentanol 140.35
    n-heptane 35.37
    ethyl formate 297.91
    1,2-dichloroethane 2527.06
    n-hexanol 139.45
    2-methoxyethanol 390.14
    isobutyl acetate 297.73
    tetrachloromethane 254.29
    n-pentyl acetate 261.02
    transcutol 1787.32
    n-heptanol 57.75
    ethylbenzene 179.93
    MIBK 377.38
    2-propoxyethanol 307.84
    tert-butanol 160.71
    MTBE 350.02
    2-butoxyethanol 162.6
    propionic acid 143.61
    o-xylene 221.61
    formic acid 21.46
    diethyl ether 662.32
    m-xylene 238.99
    p-xylene 217.22
    chlorobenzene 741.75
    dimethyl carbonate 203.42
    n-octane 10.5
    formamide 66.55
    cyclopentanone 1736.06
    2-pentanone 820.73
    anisole 419.47
    cyclopentyl methyl ether 783.54
    gamma-butyrolactone 1208.09
    1-methoxy-2-propanol 281.66
    pyridine 1346.81
    3-pentanone 632.85
    furfural 947.38
    n-dodecane 7.45
    diethylene glycol 152.45
    diisopropyl ether 129.58
    tert-amyl alcohol 123.35
    acetylacetone 1062.24
    n-hexadecane 9.34
    acetophenone 409.15
    methyl propionate 510.8
    isopentyl acetate 428.34
    trichloroethylene 3634.94
    n-nonanol 55.08
    cyclohexanol 235.28
    benzyl alcohol 241.7
    2-ethylhexanol 119.87
    isooctanol 59.64
    dipropyl ether 382.69
    1,2-dichlorobenzene 626.57
    ethyl lactate 126.7
    propylene carbonate 552.04
    n-methylformamide 197.64
    2-pentanol 97.61
    n-pentane 19.05
    1-propoxy-2-propanol 276.9
    1-methoxy-2-propyl acetate 495.75
    2-(2-methoxypropoxy) propanol 204.69
    mesitylene 136.86
    ε-caprolactone 830.84
    p-cymene 98.13
    epichlorohydrin 2153.78
    1,1,1-trichloroethane 1501.01
    2-aminoethanol 39.06
    morpholine-4-carbaldehyde 832.35
    sulfolane 1587.78
    2,2,4-trimethylpentane 15.27
    2-methyltetrahydrofuran 1070.68
    n-hexyl acetate 254.72
    isooctane 12.42
    2-(2-butoxyethoxy)ethanol 308.32
    sec-butyl acetate 282.41
    tert-butyl acetate 444.41
    decalin 41.25
    glycerin 54.92
    diglyme 845.72
    acrylic acid 117.3
    isopropyl myristate 105.18
    n-butyric acid 331.9
    acetyl acetate 476.49
    di(2-ethylhexyl) phthalate 92.59
    ethyl propionate 353.42
    nitromethane 688.21
    1,2-diethoxyethane 791.14
    benzonitrile 367.42
    trioctyl phosphate 60.35
    1-bromopropane 904.32
    gamma-valerolactone 1572.19
    n-decanol 40.95
    triethyl phosphate 156.68
    4-methyl-2-pentanol 66.82
    propionitrile 206.09
    vinylene carbonate 474.76
    1,1,2-trichlorotrifluoroethane 803.64
    DMS 294.55
    cumene 95.34
    2-octanol 39.73
    2-hexanone 485.87
    octyl acetate 120.34
    limonene 167.91
    1,2-dimethoxyethane 825.2
    ethyl orthosilicate 151.06
    tributyl phosphate 95.27
    diacetone alcohol 337.68
    N,N-dimethylaniline 217.04
    acrylonitrile 252.52
    aniline 380.67
    1,3-propanediol 94.46
    bromobenzene 988.37
    dibromomethane 1775.95
    1,1,2,2-tetrachloroethane 2641.96
    2-methyl-cyclohexyl acetate 259.98
    tetrabutyl urea 130.52
    diisobutyl methanol 84.68
    2-phenylethanol 211.55
    styrene 308.29
    dioctyl adipate 181.32
    dimethyl sulfate 391.28
    ethyl butyrate 408.32
    methyl lactate 132.12
    butyl lactate 169.51
    diethyl carbonate 231.83
    propanediol butyl ether 136.58
    triethyl orthoformate 269.9
    p-tert-butyltoluene 94.48
    methyl 4-tert-butylbenzoate 228.67
    morpholine 1310.16
    tert-butylamine 95.43
    n-dodecanol 33.56
    dimethoxymethane 796.36
    ethylene carbonate 430.65
    cyrene 224.6
    2-ethoxyethyl acetate 469.28
    2-ethylhexyl acetate 338.48
    1,2,4-trichlorobenzene 739.45
    4-methylpyridine 1043.13
    dibutyl ether 227.26
    2,6-dimethyl-4-heptanol 84.68
    DEF 727.65
    dimethyl isosorbide 487.03
    tetrachloroethylene 1470.31
    eugenol 197.11
    triacetin 330.37
    span 80 171.85
    1,4-butanediol 40.68
    1,1-dichloroethane 1565.19
    2-methyl-1-pentanol 121.0
    methyl formate 205.92
    2-methyl-1-butanol 120.55
    n-decane 13.62
    butyronitrile 281.53
    3,7-dimethyl-1-octanol 78.18
    1-chlorooctane 84.75
    1-chlorotetradecane 31.04
    n-nonane 13.08
    undecane 9.47
    tert-butylcyclohexane 28.5
    cyclooctane 31.57
    cyclopentanol 211.14
    tetrahydropyran 1572.76
    tert-amyl methyl ether 234.79
    2,5,8-trioxanonane 481.53
    1-hexene 151.0
    2-isopropoxyethanol 196.66
    2,2,2-trifluoroethanol 60.51
    methyl butyrate 511.73

    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