Thiocyanic acid, pentyl ester

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    32446-40-5

    Molecular formula
    C6H11NS

    SMILES
    CCCCCSC#N

    Retention indicies (RI)

    • DB5: 1062.0

  • Odor profile

    Sulfurous 50.84%
    Green 46.46%
    Onion 45.22%
    Meaty 40.3%
    Vegetable 36.37%
    Roasted 34.52%
    Savory 34.48%
    Fatty 33.19%
    Garlic 32.91%
    Alliaceous 32.69%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.2 (neutral)

    Molecular weight
    129.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    213°C

    Flash point est.
    76.36 ˚C

  • Synonyms

    • n-Amyl thiocyanate
    • pentyl thiocyanate
    • Thiocyanic acid, pentyl ester
    • 32446-40-5
    • Pentylthiocyanate
    • Thiocyanic acid, amyl ester
    • BRN 1743355
    • DTXSID30186184
    • 1-thiocyanatopentane
    • Amylrhodanid
    • SCHEMBL463143
    • DTXCID40108675
    • AKOS006273506
    • DB-226326

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 920.8
    methanol 1050.71
    isopropanol 508.74
    water 1.23
    ethyl acetate 1645.1
    n-propanol 652.56
    acetone 5395.27
    n-butanol 485.96
    acetonitrile 1524.8
    DMF 4473.26
    toluene 794.46
    isobutanol 401.58
    1,4-dioxane 2196.47
    methyl acetate 1669.85
    THF 5243.33
    2-butanone 2622.94
    n-pentanol 376.93
    sec-butanol 404.67
    n-hexane 91.11
    ethylene glycol 349.97
    NMP 6372.5
    cyclohexane 257.64
    DMSO 10996.87
    n-butyl acetate 1712.37
    n-octanol 232.51
    chloroform 2986.16
    n-propyl acetate 1125.29
    acetic acid 2249.66
    dichloromethane 3344.27
    cyclohexanone 4704.07
    propylene glycol 389.63
    isopropyl acetate 793.95
    DMAc 2136.88
    2-ethoxyethanol 714.45
    isopentanol 361.34
    n-heptane 83.87
    ethyl formate 1144.45
    1,2-dichloroethane 2912.4
    n-hexanol 512.23
    2-methoxyethanol 1472.87
    isobutyl acetate 523.94
    tetrachloromethane 569.11
    n-pentyl acetate 769.47
    transcutol 4131.7
    n-heptanol 220.43
    ethylbenzene 307.02
    MIBK 685.87
    2-propoxyethanol 994.1
    tert-butanol 607.76
    MTBE 548.46
    2-butoxyethanol 527.34
    propionic acid 1214.46
    o-xylene 399.68
    formic acid 800.41
    diethyl ether 733.17
    m-xylene 426.99
    p-xylene 437.8
    chlorobenzene 1997.86
    dimethyl carbonate 666.93
    n-octane 25.77
    formamide 1789.28
    cyclopentanone 7569.09
    2-pentanone 1823.25
    anisole 871.5
    cyclopentyl methyl ether 1920.42
    gamma-butyrolactone 6706.55
    1-methoxy-2-propanol 991.37
    pyridine 3685.05
    3-pentanone 1315.26
    furfural 5544.7
    n-dodecane 16.06
    diethylene glycol 743.5
    diisopropyl ether 214.01
    tert-amyl alcohol 441.48
    acetylacetone 2831.97
    n-hexadecane 19.93
    acetophenone 1060.45
    methyl propionate 1309.27
    isopentyl acetate 1053.43
    trichloroethylene 6393.02
    n-nonanol 184.74
    cyclohexanol 750.1
    benzyl alcohol 628.49
    2-ethylhexanol 335.08
    isooctanol 168.68
    dipropyl ether 574.52
    1,2-dichlorobenzene 1790.93
    ethyl lactate 366.54
    propylene carbonate 2562.64
    n-methylformamide 2494.94
    2-pentanol 310.08
    n-pentane 61.25
    1-propoxy-2-propanol 837.92
    1-methoxy-2-propyl acetate 1297.04
    2-(2-methoxypropoxy) propanol 544.89
    mesitylene 248.39
    ε-caprolactone 2829.6
    p-cymene 248.86
    epichlorohydrin 4717.88
    1,1,1-trichloroethane 2315.75
    2-aminoethanol 514.31
    morpholine-4-carbaldehyde 3579.5
    sulfolane 9672.67
    2,2,4-trimethylpentane 30.07
    2-methyltetrahydrofuran 3126.46
    n-hexyl acetate 949.95
    isooctane 26.06
    2-(2-butoxyethoxy)ethanol 819.17
    sec-butyl acetate 548.49
    tert-butyl acetate 939.32
    decalin 86.28
    glycerin 556.54
    diglyme 1990.65
    acrylic acid 1530.96
    isopropyl myristate 259.92
    n-butyric acid 1367.74
    acetyl acetate 1330.04
    di(2-ethylhexyl) phthalate 273.8
    ethyl propionate 771.29
    nitromethane 6128.02
    1,2-diethoxyethane 1231.18
    benzonitrile 1367.66
    trioctyl phosphate 188.12
    1-bromopropane 844.48
    gamma-valerolactone 6085.83
    n-decanol 129.54
    triethyl phosphate 304.9
    4-methyl-2-pentanol 161.97
    propionitrile 917.76
    vinylene carbonate 2208.6
    1,1,2-trichlorotrifluoroethane 3206.58
    DMS 1056.88
    cumene 174.78
    2-octanol 158.29
    2-hexanone 1199.46
    octyl acetate 353.94
    limonene 427.06
    1,2-dimethoxyethane 1437.85
    ethyl orthosilicate 295.15
    tributyl phosphate 298.15
    diacetone alcohol 999.17
    N,N-dimethylaniline 444.1
    acrylonitrile 1735.15
    aniline 1248.47
    1,3-propanediol 646.39
    bromobenzene 2015.78
    dibromomethane 1905.4
    1,1,2,2-tetrachloroethane 4274.3
    2-methyl-cyclohexyl acetate 591.63
    tetrabutyl urea 416.27
    diisobutyl methanol 212.27
    2-phenylethanol 666.04
    styrene 528.65
    dioctyl adipate 462.79
    dimethyl sulfate 1585.9
    ethyl butyrate 900.95
    methyl lactate 627.58
    butyl lactate 575.08
    diethyl carbonate 516.86
    propanediol butyl ether 642.27
    triethyl orthoformate 523.38
    p-tert-butyltoluene 234.04
    methyl 4-tert-butylbenzoate 591.14
    morpholine 2627.77
    tert-butylamine 345.22
    n-dodecanol 97.27
    dimethoxymethane 1514.42
    ethylene carbonate 1611.32
    cyrene 636.47
    2-ethoxyethyl acetate 1278.64
    2-ethylhexyl acetate 907.38
    1,2,4-trichlorobenzene 2057.95
    4-methylpyridine 2874.43
    dibutyl ether 470.78
    2,6-dimethyl-4-heptanol 212.27
    DEF 1660.45
    dimethyl isosorbide 1339.41
    tetrachloroethylene 2846.01
    eugenol 595.77
    triacetin 991.91
    span 80 551.93
    1,4-butanediol 252.27
    1,1-dichloroethane 1962.37
    2-methyl-1-pentanol 289.8
    methyl formate 1841.32
    2-methyl-1-butanol 331.54
    n-decane 30.51
    butyronitrile 825.17
    3,7-dimethyl-1-octanol 261.09
    1-chlorooctane 216.0
    1-chlorotetradecane 68.25
    n-nonane 33.3
    undecane 21.14
    tert-butylcyclohexane 63.97
    cyclooctane 68.48
    cyclopentanol 1304.12
    tetrahydropyran 2470.11
    tert-amyl methyl ether 402.27
    2,5,8-trioxanonane 1071.79
    1-hexene 286.06
    2-isopropoxyethanol 455.28
    2,2,2-trifluoroethanol 774.74
    methyl butyrate 1135.38

    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) 0.3%