1-Thiocyanohexane

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    6803-40-3

    Molecular formula
    C7H13NS

    SMILES
    CCCCCCSC#N

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1199.0
    • Carbowax: 1582.0

  • Odor profile

    Green 51.46%
    Sulfurous 48.08%
    Meaty 42.91%
    Fatty 41.06%
    Onion 40.09%
    Vegetable 35.89%
    Roasted 35.05%
    Savory 34.86%
    Floral 32.06%
    Alliaceous 29.69%

    Scent© AI

  • Properties

    XLogP3-AA
    3.3

    Molecular weight
    143.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    231°C

    Flash point est.
    84.87 ˚C

  • Synonyms

    • hexyl thiocyanate
    • Thiocyanic acid, hexyl ester
    • 6803-40-3
    • 1-Thiocyanohexane
    • Thiocyanic acid hexyl ester
    • Hexylrhodanid
    • SCX6IA45CK
    • NSC 9042
    • BRN 1748295
    • NSC-9042
    • (hexylsulfanyl)carbonitrile
    • 1-HEXYL THIOCYANATE
    • DTXSID30218217
    • Hexylrhodanid [German]
    • Hexylthiocyanat
    • n-hexyl thiocyanate
    • UNII-SCX6IA45CK
    • WLN: NCS6
    • SCHEMBL3507116
    • DTXCID50140708
    • NSC9042
    • BESHFZBHEPQOSU-UHFFFAOYSA-N
    • AKOS006272605
    • DS-003180
    • 108-424-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2928.65
    methanol 3059.19
    isopropanol 1951.46
    water 0.63
    ethyl acetate 4997.27
    n-propanol 2206.02
    acetone 15807.0
    n-butanol 1643.59
    acetonitrile 4269.76
    DMF 9874.21
    toluene 2178.07
    isobutanol 1414.85
    1,4-dioxane 6354.18
    methyl acetate 4075.02
    THF 12071.51
    2-butanone 6566.82
    n-pentanol 1263.46
    sec-butanol 1405.28
    n-hexane 503.18
    ethylene glycol 696.14
    NMP 8621.78
    cyclohexane 1185.05
    DMSO 20104.29
    n-butyl acetate 4029.83
    n-octanol 590.39
    chloroform 6600.31
    n-propyl acetate 2990.1
    acetic acid 4261.4
    dichloromethane 6582.0
    cyclohexanone 10288.13
    propylene glycol 877.3
    isopropyl acetate 2645.77
    DMAc 4477.88
    2-ethoxyethanol 1969.75
    isopentanol 1228.2
    n-heptane 335.89
    ethyl formate 2339.23
    1,2-dichloroethane 6449.75
    n-hexanol 1517.55
    2-methoxyethanol 3554.25
    isobutyl acetate 1587.72
    tetrachloromethane 1592.02
    n-pentyl acetate 1865.43
    transcutol 9102.54
    n-heptanol 558.39
    ethylbenzene 735.82
    MIBK 2090.89
    2-propoxyethanol 2357.35
    tert-butanol 2349.57
    MTBE 2577.73
    2-butoxyethanol 1229.2
    propionic acid 2725.67
    o-xylene 913.55
    formic acid 1211.06
    diethyl ether 3610.74
    m-xylene 1095.73
    p-xylene 1089.86
    chlorobenzene 3690.25
    dimethyl carbonate 1457.51
    n-octane 107.67
    formamide 2595.16
    cyclopentanone 14109.75
    2-pentanone 5630.62
    anisole 1754.85
    cyclopentyl methyl ether 5159.73
    gamma-butyrolactone 10885.17
    1-methoxy-2-propanol 2576.62
    pyridine 7477.98
    3-pentanone 3872.95
    furfural 7204.86
    n-dodecane 60.99
    diethylene glycol 1657.96
    diisopropyl ether 1009.34
    tert-amyl alcohol 1544.98
    acetylacetone 7243.12
    n-hexadecane 76.24
    acetophenone 1818.53
    methyl propionate 3406.94
    isopentyl acetate 2437.76
    trichloroethylene 11161.2
    n-nonanol 483.7
    cyclohexanol 2268.54
    benzyl alcohol 1215.81
    2-ethylhexanol 885.87
    isooctanol 449.71
    dipropyl ether 1973.38
    1,2-dichlorobenzene 2972.69
    ethyl lactate 767.81
    propylene carbonate 4240.03
    n-methylformamide 4588.32
    2-pentanol 1170.69
    n-pentane 334.3
    1-propoxy-2-propanol 2012.99
    1-methoxy-2-propyl acetate 2795.0
    2-(2-methoxypropoxy) propanol 1049.32
    mesitylene 694.05
    ε-caprolactone 5634.12
    p-cymene 487.11
    epichlorohydrin 8377.44
    1,1,1-trichloroethane 6059.07
    2-aminoethanol 1247.55
    morpholine-4-carbaldehyde 5770.43
    sulfolane 14658.18
    2,2,4-trimethylpentane 130.85
    2-methyltetrahydrofuran 7457.29
    n-hexyl acetate 2118.08
    isooctane 126.29
    2-(2-butoxyethoxy)ethanol 1721.2
    sec-butyl acetate 1607.73
    tert-butyl acetate 2952.07
    decalin 303.36
    glycerin 1198.62
    diglyme 4166.87
    acrylic acid 2728.46
    isopropyl myristate 619.22
    n-butyric acid 3430.86
    acetyl acetate 3050.49
    di(2-ethylhexyl) phthalate 486.37
    ethyl propionate 1976.0
    nitromethane 10482.96
    1,2-diethoxyethane 3654.69
    benzonitrile 2621.89
    trioctyl phosphate 389.32
    1-bromopropane 2730.73
    gamma-valerolactone 10631.87
    n-decanol 345.23
    triethyl phosphate 624.15
    4-methyl-2-pentanol 553.06
    propionitrile 2644.79
    vinylene carbonate 3475.0
    1,1,2-trichlorotrifluoroethane 5412.96
    DMS 1948.55
    cumene 399.84
    2-octanol 436.63
    2-hexanone 3324.78
    octyl acetate 785.22
    limonene 962.71
    1,2-dimethoxyethane 4043.08
    ethyl orthosilicate 650.95
    tributyl phosphate 590.35
    diacetone alcohol 2522.7
    N,N-dimethylaniline 902.25
    acrylonitrile 3695.63
    aniline 2554.27
    1,3-propanediol 1604.42
    bromobenzene 4211.43
    dibromomethane 4487.09
    1,1,2,2-tetrachloroethane 8201.38
    2-methyl-cyclohexyl acetate 1263.87
    tetrabutyl urea 819.97
    diisobutyl methanol 556.69
    2-phenylethanol 1268.05
    styrene 1275.12
    dioctyl adipate 921.67
    dimethyl sulfate 2699.31
    ethyl butyrate 2124.46
    methyl lactate 1219.66
    butyl lactate 1205.77
    diethyl carbonate 1120.9
    propanediol butyl ether 1306.36
    triethyl orthoformate 1295.35
    p-tert-butyltoluene 496.67
    methyl 4-tert-butylbenzoate 1035.09
    morpholine 7323.34
    tert-butylamine 1474.24
    n-dodecanol 265.47
    dimethoxymethane 3946.61
    ethylene carbonate 3004.67
    cyrene 1080.84
    2-ethoxyethyl acetate 2841.62
    2-ethylhexyl acetate 2081.67
    1,2,4-trichlorobenzene 3362.34
    4-methylpyridine 5401.18
    dibutyl ether 1600.17
    2,6-dimethyl-4-heptanol 556.69
    DEF 4274.1
    dimethyl isosorbide 2300.11
    tetrachloroethylene 5735.35
    eugenol 1058.91
    triacetin 1944.68
    span 80 1161.2
    1,4-butanediol 672.49
    1,1-dichloroethane 5415.2
    2-methyl-1-pentanol 901.7
    methyl formate 3245.62
    2-methyl-1-butanol 1110.19
    n-decane 119.68
    butyronitrile 2719.83
    3,7-dimethyl-1-octanol 641.22
    1-chlorooctane 634.54
    1-chlorotetradecane 210.37
    n-nonane 135.3
    undecane 80.72
    tert-butylcyclohexane 242.13
    cyclooctane 305.57
    cyclopentanol 2889.23
    tetrahydropyran 8221.32
    tert-amyl methyl ether 1500.96
    2,5,8-trioxanonane 2142.85
    1-hexene 1422.64
    2-isopropoxyethanol 1280.97
    2,2,2-trifluoroethanol 1312.89
    methyl butyrate 2838.14

    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) 0.05%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.11%