Iberverin

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    505-79-3

    Molecular formula
    C5H9NS2

    SMILES
    CSCCCN=C=S

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1317.0
    • Carbowax: 1970.0

  • Odor profile

    Pungent 78.33%
    Radish 70.57%
    Sulfurous 64.47%
    Garlic 57.69%
    Onion 56.44%
    Cabbage 55.48%
    Vegetable 50.89%
    Alliaceous 44.35%
    Sweet 38.84%
    Cooked 38.83%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    147.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 254.00 °C. @ 760.00 mm Hg

    Flash point est.
    85.59 ˚C

    Solubility expt.

    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3-(Methylthio)propyl isothiocyanate
    • 505-79-3
    • Iberverin
    • 3-Methylthiopropyl isothiocyanate
    • 1-Isothiocyanato-3-(methylthio)propane
    • Ibervirin
    • PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-
    • Isothiocyanic acid, 3-(methylthio)propyl ester
    • 3-Methylmercaptopropyl isothiocyanate
    • FEMA No. 3312
    • 3-(methylthio)propylisothiocyanate
    • radish isothiocyanate
    • EINECS 208-020-3
    • YTT13BN94Z
    • 1-isothiocyanato-3-methylsulfanylpropane
    • DTXSID3047132
    • MFCD00209521
    • 1-Isothiocyanato-3-(methylsulfanyl)propane
    • CHEMBL3186484
    • DTXCID1027132
    • (3-isothiocyanatopropyl)(methyl)sulfane
    • 3-METHYLSULFANYLPROPYLISOTHIOCYANATE
    • 3-METHYLTHIOPROPYL ISOTHIOCYANATE [FHFI]
    • 1-ISOTHIOCYANATO-3-(METHYLSULFENYL)-PROPANE
    • UNII-YTT13BN94Z
    • Isothiocyanic Acid 3-(Methylthio)propyl Ester
    • 3-Methylthiopropyl
    • SCHEMBL668271
    • FEMA 3312
    • Tox21_302609
    • BDBM50104731
    • AKOS000120740
    • 1-Isothiocyanato-3-(methylthio)-Propane
    • NCGC00256650-01
    • BP-12929
    • CAS-505-79-3
    • HY-121204
    • CS-0081225
    • M2027
    • NS00022253
    • 1-Isothiocyanato-3-(methylsulfanyl)propane #
    • EN300-21339
    • D91571
    • 3-(Methylthio)propyl isothiocyanate, >=98%, FG
    • Q27294710
    • Z104495408
    • 208-020-3

  • Applications

    3-(Methylthio)propyl isothiocyanate (CAS 505-79-3) is a naturally occurring compound in cruciferous plants such as rocket, radish and cabbage, prized for its pungent mustard-garlic-like aroma; in the food industry it functions as a spicy flavor additive and trigeminal stimulant in sauces, processed meats, snacks and beverages, and as a fragrance note in personal-care formulations; in pharmaceutical and cosmeceutical research it serves as a precursor for isothiocyanate derivatives that show antioxidant activity, phase-II detox-enzyme induction, anti-inflammatory effects and promising antiproliferative action against cancer cells; ongoing studies worldwide explore its antimicrobial, antifungal, insect-repellent and deodorizing properties, leading to trials as a biopesticide, fumigant for stored grains, and antimicrobial coating for active food packaging; in analytical chemistry it is widely used as an internal or reference standard for quantifying isothiocyanates in food and herbal matrices by GC-MS or LC-MS; although of natural origin, its application must respect FAO/WHO and local exposure limits because elevated concentrations may irritate skin, eyes and respiratory tract.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 74.76
    methanol 79.36
    isopropanol 43.84
    water 0.16
    ethyl acetate 138.72
    n-propanol 59.49
    acetone 317.28
    n-butanol 55.02
    acetonitrile 134.54
    DMF 385.77
    toluene 177.08
    isobutanol 39.76
    1,4-dioxane 418.34
    methyl acetate 153.23
    THF 467.99
    2-butanone 192.43
    n-pentanol 50.25
    sec-butanol 40.76
    n-hexane 10.84
    ethylene glycol 25.06
    NMP 418.35
    cyclohexane 49.73
    DMSO 538.28
    n-butyl acetate 164.57
    n-octanol 23.12
    chloroform 597.14
    n-propyl acetate 112.24
    acetic acid 181.77
    dichloromethane 487.72
    cyclohexanone 362.96
    propylene glycol 25.61
    isopropyl acetate 88.27
    DMAc 317.14
    2-ethoxyethanol 114.67
    isopentanol 48.68
    n-heptane 14.66
    ethyl formate 97.88
    1,2-dichloroethane 368.36
    n-hexanol 58.98
    2-methoxyethanol 169.58
    isobutyl acetate 75.02
    tetrachloromethane 101.19
    n-pentyl acetate 73.41
    transcutol 551.83
    n-heptanol 26.49
    ethylbenzene 58.72
    MIBK 86.94
    2-propoxyethanol 146.77
    tert-butanol 67.81
    MTBE 92.99
    2-butoxyethanol 73.73
    propionic acid 78.58
    o-xylene 92.38
    formic acid 56.05
    diethyl ether 117.29
    m-xylene 87.89
    p-xylene 84.24
    chlorobenzene 266.09
    dimethyl carbonate 64.03
    n-octane 4.05
    formamide 89.45
    cyclopentanone 428.45
    2-pentanone 147.46
    anisole 158.12
    cyclopentyl methyl ether 184.27
    gamma-butyrolactone 348.11
    1-methoxy-2-propanol 102.28
    pyridine 481.79
    3-pentanone 132.37
    furfural 509.93
    n-dodecane 3.16
    diethylene glycol 116.57
    diisopropyl ether 33.17
    tert-amyl alcohol 51.67
    acetylacetone 255.58
    n-hexadecane 3.85
    acetophenone 162.12
    methyl propionate 106.46
    isopentyl acetate 129.49
    trichloroethylene 825.93
    n-nonanol 24.02
    cyclohexanol 81.65
    benzyl alcohol 102.9
    2-ethylhexanol 50.01
    isooctanol 22.86
    dipropyl ether 93.73
    1,2-dichlorobenzene 232.27
    ethyl lactate 47.15
    propylene carbonate 173.35
    n-methylformamide 124.22
    2-pentanol 32.92
    n-pentane 11.71
    1-propoxy-2-propanol 110.91
    1-methoxy-2-propyl acetate 163.58
    2-(2-methoxypropoxy) propanol 107.71
    mesitylene 55.24
    ε-caprolactone 224.78
    p-cymene 48.43
    epichlorohydrin 427.75
    1,1,1-trichloroethane 351.95
    2-aminoethanol 41.07
    morpholine-4-carbaldehyde 422.37
    sulfolane 480.5
    2,2,4-trimethylpentane 7.86
    2-methyltetrahydrofuran 265.47
    n-hexyl acetate 81.08
    isooctane 5.78
    2-(2-butoxyethoxy)ethanol 140.07
    sec-butyl acetate 70.89
    tert-butyl acetate 109.81
    decalin 16.26
    glycerin 51.95
    diglyme 313.29
    acrylic acid 103.2
    isopropyl myristate 38.15
    n-butyric acid 111.02
    acetyl acetate 141.25
    di(2-ethylhexyl) phthalate 49.57
    ethyl propionate 80.31
    nitromethane 367.76
    1,2-diethoxyethane 202.95
    benzonitrile 182.74
    trioctyl phosphate 28.15
    1-bromopropane 146.64
    gamma-valerolactone 530.29
    n-decanol 18.47
    triethyl phosphate 59.02
    4-methyl-2-pentanol 24.05
    propionitrile 93.4
    vinylene carbonate 193.95
    1,1,2-trichlorotrifluoroethane 356.79
    DMS 116.34
    cumene 36.99
    2-octanol 16.27
    2-hexanone 121.08
    octyl acetate 44.88
    limonene 73.9
    1,2-dimethoxyethane 254.58
    ethyl orthosilicate 56.45
    tributyl phosphate 41.73
    diacetone alcohol 101.62
    N,N-dimethylaniline 98.0
    acrylonitrile 133.5
    aniline 147.94
    1,3-propanediol 58.96
    bromobenzene 321.37
    dibromomethane 304.19
    1,1,2,2-tetrachloroethane 560.87
    2-methyl-cyclohexyl acetate 98.76
    tetrabutyl urea 60.03
    diisobutyl methanol 34.82
    2-phenylethanol 111.91
    styrene 103.25
    dioctyl adipate 74.56
    dimethyl sulfate 129.53
    ethyl butyrate 109.47
    methyl lactate 60.09
    butyl lactate 57.24
    diethyl carbonate 73.73
    propanediol butyl ether 67.87
    triethyl orthoformate 86.94
    p-tert-butyltoluene 45.45
    methyl 4-tert-butylbenzoate 95.83
    morpholine 371.28
    tert-butylamine 41.85
    n-dodecanol 15.17
    dimethoxymethane 187.39
    ethylene carbonate 141.87
    cyrene 125.9
    2-ethoxyethyl acetate 141.29
    2-ethylhexyl acetate 115.3
    1,2,4-trichlorobenzene 310.64
    4-methylpyridine 342.28
    dibutyl ether 55.02
    2,6-dimethyl-4-heptanol 34.82
    DEF 180.88
    dimethyl isosorbide 225.15
    tetrachloroethylene 399.95
    eugenol 107.42
    triacetin 121.54
    span 80 93.04
    1,4-butanediol 26.6
    1,1-dichloroethane 265.84
    2-methyl-1-pentanol 48.2
    methyl formate 109.06
    2-methyl-1-butanol 42.3
    n-decane 5.0
    butyronitrile 92.69
    3,7-dimethyl-1-octanol 32.14
    1-chlorooctane 25.94
    1-chlorotetradecane 12.43
    n-nonane 4.58
    undecane 3.81
    tert-butylcyclohexane 11.75
    cyclooctane 13.63
    cyclopentanol 88.69
    tetrahydropyran 324.14
    tert-amyl methyl ether 73.32
    2,5,8-trioxanonane 228.74
    1-hexene 39.62
    2-isopropoxyethanol 80.1
    2,2,2-trifluoroethanol 66.75
    methyl butyrate 110.29

    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
Horseradish Armoracia lapathifolia Gilib., fam. Brassicaceae (Cruciferae) 0.01%
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 2.6%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.23%