Hesperin

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  • Identifiers

    CAS number
    4430-35-7

    Molecular formula
    C8H15NOS2

    SMILES
    CS(=O)CCCCCCN=C=S

    Safety labels

  • Odor profile

    Fragrance
    Pungent 59.8%
    Radish 50.87%
    Fatty 44.68%
    Green 40.6%
    Sweet 38.91%
    Cabbage 37.59%
    Metallic 32.95%
    Vegetable 32.44%
    Meaty 30.99%
    Fishy 28.71%

     

    Flavor
    Green 30.95%
    Radish 25.81%
    Earthy 25.49%
    Horseradish 21.97%
    Cabbage 21.96%
    Oily 20.95%
    Vegetable 20.17%
    Matches 20.12%
    Acrid 19.85%
    Mushroom 19.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    9.08 (weak base)

    Molecular weight
    205.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    379°C

    Flash point

    • 171.79 ˚C est.

  • Synonyms

    • Hesperin
    • 6-(methylsulfinyl)hexyl isothiocyanate
    • 6-MITC
    • 1-Isothiocyanato-6-(methylsulfinyl)hexane
    • 8RUP6Q3JBB
    • 1-isothiocyanato-6-methanesulfinylhexane
    • 1-isothiocyanato-6-methylsulfinylhexane
    • DTXSID00431173
    • RefChem:922880
    • DTXCID50382005
    • 4430-35-7
    • 6-methylsulfinylhexyl isothiocyanate
    • 1-ISOTHIOCYANATO-6-(METHYLSULFINYL)-HEXANE
    • CHEMBL573428
    • Hexane, 1-isothiocyanato-6-(methylsulfinyl)-
    • Isothiocyanic acid, 6-(methylsulfinyl)hexyl ester
    • 6-MeSC6 isothiocyanate
    • 6-HITC
    • Isothiocyanic Acid 6-(Methylsulfinyl)hexyl Ester; 1-Isothiocyanato-6-(methylsulfinyl)hexane; Hesperin
    • MFCD03093720
    • 1-isothiocyanato-6-methylsulfinyl-hexane
    • UNII-8RUP6Q3JBB
    • 6-MITC?
    • SCHEMBL106183
    • orb1707218
    • CHEBI:138799
    • XQZVZULJKVALRI-UHFFFAOYSA-N
    • GLXC-04603
    • ?6-Methylsulfinylhexyl Isothiocyanate
    • BDBM50508432
    • AKOS040741834
    • MS-23116
    • 1-Isothiocyanato-6-(methanesulfinyl)hexane
    • DB-296629
    • HY-101371
    • CS-0021243
    • 1-Isothiocyanato-6-(methylsulfinyl)hexane, 9CI
    • Isothiocyanic Acid 6-(Methylsulfinyl)hexyl Ester
    • Q27999998
    • 4430-35-7

  • Applications

    Hesperin (CAS 4430-35-7) is a compound under consideration for a range of industrial applications. Representative uses include as an odorant or fixative in perfumery and cosmetic formulations; may be evaluated as a flavoring component in food processing under regulatory control; can serve as an intermediate in organic synthesis for industrial chemical production; and is being explored as a specialty additive in coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 130.69
    methanol 232.07
    isopropanol 72.85
    water 0.54
    ethyl acetate 99.67
    n-propanol 88.89
    acetone 345.97
    n-butanol 69.48
    acetonitrile 148.77
    DMF 504.44
    toluene 95.56
    isobutanol 59.44
    1,4-dioxane 273.61
    methyl acetate 121.38
    THF 423.13
    2-butanone 173.96
    n-pentanol 65.76
    sec-butanol 54.75
    n-hexane 5.66
    ethylene glycol 63.39
    NMP 428.66
    cyclohexane 27.17
    DMSO 1260.0
    n-butyl acetate 109.71
    n-octanol 36.01
    chloroform 514.64
    n-propyl acetate 92.66
    acetic acid 269.36
    dichloromethane 477.96
    cyclohexanone 406.17
    propylene glycol 70.3
    isopropyl acetate 62.86
    DMAc 329.97
    2-ethoxyethanol 153.41
    isopentanol 60.97
    n-heptane 7.45
    ethyl formate 100.84
    1,2-dichloroethane 329.33
    n-hexanol 68.44
    2-methoxyethanol 250.24
    isobutyl acetate 64.43
    tetrachloromethane 67.71
    n-pentyl acetate 71.9
    transcutol 755.89
    n-heptanol 32.84
    ethylbenzene 39.59
    MIBK 75.8
    2-propoxyethanol 150.23
    tert-butanol 90.84
    MTBE 53.96
    2-butoxyethanol 90.96
    propionic acid 121.3
    o-xylene 65.2
    formic acid 130.98
    diethyl ether 64.47
    m-xylene 62.46
    p-xylene 58.14
    chlorobenzene 171.94
    dimethyl carbonate 51.52
    n-octane 3.14
    formamide 181.04
    cyclopentanone 466.14
    2-pentanone 130.31
    anisole 101.64
    cyclopentyl methyl ether 158.65
    gamma-butyrolactone 399.87
    1-methoxy-2-propanol 156.05
    pyridine 329.24
    3-pentanone 99.6
    furfural 453.67
    n-dodecane 2.98
    diethylene glycol 169.75
    diisopropyl ether 17.96
    tert-amyl alcohol 64.26
    acetylacetone 214.38
    n-hexadecane 3.49
    acetophenone 135.82
    methyl propionate 90.79
    isopentyl acetate 92.87
    trichloroethylene 658.02
    n-nonanol 33.68
    cyclohexanol 113.73
    benzyl alcohol 111.14
    2-ethylhexanol 47.76
    isooctanol 29.34
    dipropyl ether 54.62
    1,2-dichlorobenzene 167.58
    ethyl lactate 62.73
    propylene carbonate 191.4
    n-methylformamide 196.24
    2-pentanol 38.08
    n-pentane 4.96
    1-propoxy-2-propanol 117.07
    1-methoxy-2-propyl acetate 122.65
    2-(2-methoxypropoxy) propanol 121.64
    mesitylene 38.54
    ε-caprolactone 231.13
    p-cymene 35.03
    epichlorohydrin 385.73
    1,1,1-trichloroethane 231.34
    2-aminoethanol 101.02
    morpholine-4-carbaldehyde 414.93
    sulfolane 607.05
    2,2,4-trimethylpentane 4.0
    2-methyltetrahydrofuran 210.69
    n-hexyl acetate 88.85
    isooctane 3.16
    2-(2-butoxyethoxy)ethanol 168.43
    sec-butyl acetate 53.55
    tert-butyl acetate 80.5
    decalin 9.79
    glycerin 132.05
    diglyme 337.63
    acrylic acid 153.13
    isopropyl myristate 35.59
    n-butyric acid 148.48
    acetyl acetate 100.45
    di(2-ethylhexyl) phthalate 54.58
    ethyl propionate 63.71
    nitromethane 432.29
    1,2-diethoxyethane 148.74
    benzonitrile 170.47
    trioctyl phosphate 33.74
    1-bromopropane 106.84
    gamma-valerolactone 489.88
    n-decanol 25.9
    triethyl phosphate 49.79
    4-methyl-2-pentanol 29.03
    propionitrile 101.04
    vinylene carbonate 207.26
    1,1,2-trichlorotrifluoroethane 349.33
    DMS 101.66
    cumene 28.04
    2-octanol 22.77
    2-hexanone 103.35
    octyl acetate 45.64
    limonene 50.28
    1,2-dimethoxyethane 246.99
    ethyl orthosilicate 46.67
    tributyl phosphate 45.75
    diacetone alcohol 118.08
    N,N-dimethylaniline 77.41
    acrylonitrile 163.0
    aniline 126.09
    1,3-propanediol 109.65
    bromobenzene 178.62
    dibromomethane 300.16
    1,1,2,2-tetrachloroethane 501.63
    2-methyl-cyclohexyl acetate 80.81
    tetrabutyl urea 68.21
    diisobutyl methanol 31.75
    2-phenylethanol 99.85
    styrene 60.89
    dioctyl adipate 71.24
    dimethyl sulfate 132.7
    ethyl butyrate 77.72
    methyl lactate 80.8
    butyl lactate 84.06
    diethyl carbonate 55.9
    propanediol butyl ether 127.36
    triethyl orthoformate 63.92
    p-tert-butyltoluene 32.09
    methyl 4-tert-butylbenzoate 95.27
    morpholine 309.7
    tert-butylamine 47.8
    n-dodecanol 20.92
    dimethoxymethane 165.95
    ethylene carbonate 157.08
    cyrene 151.93
    2-ethoxyethyl acetate 122.7
    2-ethylhexyl acetate 74.7
    1,2,4-trichlorobenzene 210.31
    4-methylpyridine 244.97
    dibutyl ether 51.08
    2,6-dimethyl-4-heptanol 31.75
    DEF 153.76
    dimethyl isosorbide 210.8
    tetrachloroethylene 336.88
    eugenol 114.98
    triacetin 143.76
    span 80 117.86
    1,4-butanediol 59.31
    1,1-dichloroethane 222.91
    2-methyl-1-pentanol 57.9
    methyl formate 152.23
    2-methyl-1-butanol 54.89
    n-decane 4.82
    butyronitrile 100.01
    3,7-dimethyl-1-octanol 41.57
    1-chlorooctane 26.79
    1-chlorotetradecane 11.33
    n-nonane 4.36
    undecane 3.59
    tert-butylcyclohexane 7.02
    cyclooctane 6.97
    cyclopentanol 127.2
    tetrahydropyran 244.89
    tert-amyl methyl ether 46.35
    2,5,8-trioxanonane 241.3
    1-hexene 23.76
    2-isopropoxyethanol 101.73
    2,2,2-trifluoroethanol 103.25
    methyl butyrate 100.14

    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