3-Phenylpropyl isothiocyanate

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  • Identifiers

    CAS number
    2627-27-2

    Molecular formula
    C10H11NS

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

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Pungent 77.06%
    Green 76.51%
    Radish 72.62%
    Vegetable 57.5%
    Spicy 43.29%
    Fatty 38.01%
    Cabbage 37.36%
    Sulfurous 35.6%
    Oily 32.21%
    Metallic 29.14%

     

    Flavor
    Green 71.52%
    Bitter 46.7%
    Horseradish 35.68%
    Oily 34.25%
    Floral 28.62%
    Watercress 28.57%
    Gooseberry 25.42%
    Sharp 24.59%
    Leaf 24.32%
    Mild 22.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.9 (neutral)

    Molecular weight
    177.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    295°C

    Flash point

    • 128.55 ˚C est.

  • Synonyms

    • 3-Phenylpropyl isothiocyanate
    • 2627-27-2
    • Benzene, (3-isothiocyanatopropyl)-
    • PPITC
    • 1S20IA5GGO
    • isothiocyanic acid 3-phenylpropyl ester
    • RefChem:504982
    • 220-094-9
    • (3-Isothiocyanatopropyl)benzene
    • 3-isothiocyanatopropylbenzene
    • Phenylpropyl isothiocyanate
    • 3-phenylpropylisothiocyanate
    • 3-Phenylpropyl isothiocynate
    • MFCD00041134
    • 1-Isothiocyanato-3-phenylpropane
    • CHEMBL54380
    • phenylpropyl isothiocyanate, 3-
    • EINECS 220-094-9
    • CCRIS 3147
    • Benzene,(3-isothiocyanatopropyl)-
    • UNII-1S20IA5GGO
    • 3-phenylpropanisothiocyanate
    • orb1303285
    • SCHEMBL1457110
    • DTXSID1040241
    • (3-isothiocyanatopropyl)-Benzene
    • CHEBI:173819
    • (3-Isothiocyanatopropyl)benzene #
    • BDBM50073716
    • (3-Isothiocyanatopropyl)benzene, 9CI
    • AKOS000101074
    • Isothiocyanic acid, 3-phenylpropyl ester
    • BP-11162
    • DA-60286
    • PD139352
    • TS-08962
    • HY-115771
    • CS-0255617
    • NS00028072
    • ST50825104
    • H51786
    • F009566
    • Q27252818
    • 2627-27-2

  • Applications

    3-Phenylpropyl isothiocyanate (CAS 2627-27-2) is primarily used as an intermediate in organic synthesis to prepare thiourea derivatives and heterocycles. It also serves as a fragrance/odorant precursor in perfumery and cosmetics due to its isothiocyanate moiety. In industrial manufacturing, it can act as a reactive building block for coatings, inks, and polymer formulations, enabling thiourea or related crosslinking chemistries. The compound is sometimes evaluated in fragrance chemistry and related formulation research, and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 50.65
    methanol 50.62
    isopropanol 28.61
    water 0.02
    ethyl acetate 225.51
    n-propanol 38.78
    acetone 684.14
    n-butanol 36.57
    acetonitrile 170.81
    DMF 674.02
    toluene 202.0
    isobutanol 27.15
    1,4-dioxane 486.3
    methyl acetate 233.04
    THF 678.49
    2-butanone 343.1
    n-pentanol 42.8
    sec-butanol 25.83
    n-hexane 3.93
    ethylene glycol 18.35
    NMP 463.02
    cyclohexane 10.55
    DMSO 1613.71
    n-butyl acetate 181.29
    n-octanol 17.45
    chloroform 885.3
    n-propyl acetate 153.32
    acetic acid 119.85
    dichloromethane 1130.88
    cyclohexanone 481.45
    propylene glycol 22.52
    isopropyl acetate 113.92
    DMAc 507.57
    2-ethoxyethanol 126.18
    isopentanol 37.83
    n-heptane 6.95
    ethyl formate 113.17
    1,2-dichloroethane 836.74
    n-hexanol 48.37
    2-methoxyethanol 179.75
    isobutyl acetate 99.83
    tetrachloromethane 67.24
    n-pentyl acetate 77.22
    transcutol 943.55
    n-heptanol 21.06
    ethylbenzene 62.94
    MIBK 124.01
    2-propoxyethanol 137.98
    tert-butanol 47.17
    MTBE 82.85
    2-butoxyethanol 69.99
    propionic acid 66.25
    o-xylene 75.13
    formic acid 26.31
    diethyl ether 129.09
    m-xylene 85.4
    p-xylene 76.6
    chlorobenzene 312.85
    dimethyl carbonate 124.26
    n-octane 2.5
    formamide 68.42
    cyclopentanone 707.45
    2-pentanone 241.57
    anisole 195.36
    cyclopentyl methyl ether 206.29
    gamma-butyrolactone 595.03
    1-methoxy-2-propanol 111.51
    pyridine 584.32
    3-pentanone 207.2
    furfural 573.26
    n-dodecane 2.49
    diethylene glycol 116.19
    diisopropyl ether 29.93
    tert-amyl alcohol 36.42
    acetylacetone 436.97
    n-hexadecane 3.01
    acetophenone 194.05
    methyl propionate 188.9
    isopentyl acetate 143.32
    trichloroethylene 1639.0
    n-nonanol 18.71
    cyclohexanol 47.87
    benzyl alcohol 108.88
    2-ethylhexanol 41.38
    isooctanol 20.92
    dipropyl ether 91.06
    1,2-dichlorobenzene 268.4
    ethyl lactate 56.2
    propylene carbonate 231.4
    n-methylformamide 146.26
    2-pentanol 24.07
    n-pentane 2.93
    1-propoxy-2-propanol 100.81
    1-methoxy-2-propyl acetate 192.66
    2-(2-methoxypropoxy) propanol 107.25
    mesitylene 47.39
    ε-caprolactone 272.07
    p-cymene 41.27
    epichlorohydrin 872.9
    1,1,1-trichloroethane 475.75
    2-aminoethanol 26.24
    morpholine-4-carbaldehyde 531.91
    sulfolane 820.64
    2,2,4-trimethylpentane 3.99
    2-methyltetrahydrofuran 281.25
    n-hexyl acetate 87.79
    isooctane 3.39
    2-(2-butoxyethoxy)ethanol 155.67
    sec-butyl acetate 88.36
    tert-butyl acetate 137.59
    decalin 10.13
    glycerin 48.66
    diglyme 409.94
    acrylic acid 84.2
    isopropyl myristate 41.36
    n-butyric acid 99.12
    acetyl acetate 169.12
    di(2-ethylhexyl) phthalate 45.95
    ethyl propionate 116.03
    nitromethane 513.12
    1,2-diethoxyethane 268.61
    benzonitrile 194.4
    trioctyl phosphate 26.91
    1-bromopropane 211.72
    gamma-valerolactone 709.17
    n-decanol 15.5
    triethyl phosphate 62.81
    4-methyl-2-pentanol 21.06
    propionitrile 94.8
    vinylene carbonate 233.47
    1,1,2-trichlorotrifluoroethane 420.75
    DMS 161.18
    cumene 38.55
    2-octanol 13.4
    2-hexanone 159.37
    octyl acetate 48.03
    limonene 57.33
    1,2-dimethoxyethane 337.66
    ethyl orthosilicate 57.39
    tributyl phosphate 41.05
    diacetone alcohol 127.56
    N,N-dimethylaniline 110.03
    acrylonitrile 165.35
    aniline 148.21
    1,3-propanediol 43.93
    bromobenzene 406.66
    dibromomethane 597.3
    1,1,2,2-tetrachloroethane 959.65
    2-methyl-cyclohexyl acetate 95.78
    tetrabutyl urea 60.2
    diisobutyl methanol 29.96
    2-phenylethanol 99.28
    styrene 110.05
    dioctyl adipate 77.53
    dimethyl sulfate 297.2
    ethyl butyrate 127.62
    methyl lactate 75.33
    butyl lactate 63.85
    diethyl carbonate 89.5
    propanediol butyl ether 68.33
    triethyl orthoformate 83.94
    p-tert-butyltoluene 39.73
    methyl 4-tert-butylbenzoate 101.62
    morpholine 397.76
    tert-butylamine 24.83
    n-dodecanol 13.25
    dimethoxymethane 359.11
    ethylene carbonate 174.95
    cyrene 132.03
    2-ethoxyethyl acetate 176.46
    2-ethylhexyl acetate 116.89
    1,2,4-trichlorobenzene 336.0
    4-methylpyridine 420.54
    dibutyl ether 60.24
    2,6-dimethyl-4-heptanol 29.96
    DEF 252.81
    dimethyl isosorbide 234.56
    tetrachloroethylene 508.13
    eugenol 106.55
    triacetin 147.21
    span 80 76.95
    1,4-butanediol 25.34
    1,1-dichloroethane 490.73
    2-methyl-1-pentanol 42.81
    methyl formate 160.95
    2-methyl-1-butanol 32.34
    n-decane 3.58
    butyronitrile 92.37
    3,7-dimethyl-1-octanol 28.49
    1-chlorooctane 23.98
    1-chlorotetradecane 11.61
    n-nonane 3.09
    undecane 2.89
    tert-butylcyclohexane 8.24
    cyclooctane 3.86
    cyclopentanol 58.11
    tetrahydropyran 307.27
    tert-amyl methyl ether 63.15
    2,5,8-trioxanonane 251.18
    1-hexene 28.05
    2-isopropoxyethanol 88.77
    2,2,2-trifluoroethanol 47.83
    methyl butyrate 157.4

    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