Erucin

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    4430-36-8

    Molecular formula
    C6H11NS2

    SMILES
    CSCCCCN=C=S

    Safety labels

    Corrosive
    Corrosive

    Retention indicies (RI)

    • DB5: 1460.0
    • Carbowax: 2135.0

  • Odor profile

    Pungent 75.21%
    Radish 67.39%
    Cabbage 53.33%
    Sulfurous 52.78%
    Vegetable 47.33%
    Garlic 46.39%
    Onion 45.82%
    Sweet 41.77%
    Cooked 36.38%
    Alliaceous 36.31%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    Molecular weight
    161.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    276°C

    Flash point est.
    98.15 ˚C

    Solubility expt.

    • very slightly
    • Very slightly soluble in water; freely soluble in ether
    • Soluble (in ethanol)

  • Synonyms

    • Erucin
    • 4430-36-8
    • 4-methylthiobutyl isothiocyanate
    • 1-isothiocyanato-4-methylsulfanylbutane
    • 4-(Methylthio)butyl isothiocyanate
    • 4-(METHYLTHIOL)-1-(ISOTHIOCYANATO)BUTANE
    • (4-isothiocyanatobutyl)(methyl)sulfane
    • CCRIS 9056
    • UNII-CTE370DL3U
    • CTE370DL3U
    • 1-isothiocyanato-4-(methylsulfanyl)butane
    • Butane, 1-isothiocyanato-4-(methylthio)-
    • FEMA NO. 4414
    • Isothiocyanic acid, 4-(methylthio)butyl ester
    • DTXSID80196117
    • erucin;1-isothiocyanato-4-(methylthio)butane
    • 4-(METHYLTHIO)BUTYL ISOTHIOCYANATE [FHFI]
    • 4-methyl thiobutyl isothiocyanate
    • CCRIS 9056(Erucin)?
    • SCHEMBL435774
    • CHEMBL2151143
    • DTXCID90118608
    • CHEBI:180130
    • 1-isothiocyanato-4-methylthiobutane
    • BDBM50104737
    • MFCD01656048
    • 1-isothiocyanato-4-methylsulanylbutane
    • AKOS006278172
    • AT33616
    • FM25965
    • 1-isothiocyanato-4-(methylthio)-butane
    • DA-49734
    • 1-Isothiocyanato-4-(methylsulphanyl)butane
    • HY-121323
    • CS-0081434
    • E1455
    • NS00122221
    • Q27275769
    • 4-Methylsulfanyl-butyl isothiocyanate1-isotiocyanato-4-methylsulfanyl-butaneerucin;Erucin
    • 630-604-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 283.93
    methanol 208.66
    isopropanol 215.45
    water 0.03
    ethyl acetate 598.04
    n-propanol 231.19
    acetone 2006.16
    n-butanol 226.13
    acetonitrile 500.39
    DMF 1335.4
    toluene 596.19
    isobutanol 184.23
    1,4-dioxane 1099.86
    methyl acetate 548.35
    THF 2139.79
    2-butanone 997.5
    n-pentanol 199.4
    sec-butanol 182.6
    n-hexane 60.4
    ethylene glycol 52.53
    NMP 1236.47
    cyclohexane 245.82
    DMSO 3497.18
    n-butyl acetate 708.44
    n-octanol 136.35
    chloroform 2104.19
    n-propyl acetate 488.43
    acetic acid 519.92
    dichloromethane 2137.67
    cyclohexanone 2012.83
    propylene glycol 84.98
    isopropyl acetate 385.02
    DMAc 841.19
    2-ethoxyethanol 350.11
    isopentanol 220.65
    n-heptane 90.27
    ethyl formate 328.46
    1,2-dichloroethane 1625.01
    n-hexanol 263.04
    2-methoxyethanol 519.45
    isobutyl acetate 311.44
    tetrachloromethane 344.95
    n-pentyl acetate 379.15
    transcutol 1951.99
    n-heptanol 111.52
    ethylbenzene 197.74
    MIBK 432.1
    2-propoxyethanol 441.61
    tert-butanol 325.27
    MTBE 412.88
    2-butoxyethanol 244.13
    propionic acid 265.14
    o-xylene 289.59
    formic acid 81.99
    diethyl ether 498.4
    m-xylene 324.56
    p-xylene 284.15
    chlorobenzene 840.61
    dimethyl carbonate 185.25
    n-octane 29.88
    formamide 167.23
    cyclopentanone 2317.86
    2-pentanone 845.11
    anisole 409.06
    cyclopentyl methyl ether 886.89
    gamma-butyrolactone 1633.02
    1-methoxy-2-propanol 392.2
    pyridine 1427.7
    3-pentanone 620.99
    furfural 1361.65
    n-dodecane 21.71
    diethylene glycol 330.17
    diisopropyl ether 151.38
    tert-amyl alcohol 231.05
    acetylacetone 1130.59
    n-hexadecane 26.44
    acetophenone 451.86
    methyl propionate 409.07
    isopentyl acetate 545.28
    trichloroethylene 3085.99
    n-nonanol 123.02
    cyclohexanol 409.3
    benzyl alcohol 297.15
    2-ethylhexanol 211.41
    isooctanol 101.59
    dipropyl ether 413.51
    1,2-dichlorobenzene 702.69
    ethyl lactate 151.91
    propylene carbonate 672.87
    n-methylformamide 388.19
    2-pentanol 171.27
    n-pentane 57.12
    1-propoxy-2-propanol 409.94
    1-methoxy-2-propyl acetate 557.85
    2-(2-methoxypropoxy) propanol 300.94
    mesitylene 209.18
    ε-caprolactone 924.48
    p-cymene 168.18
    epichlorohydrin 1646.28
    1,1,1-trichloroethane 1560.19
    2-aminoethanol 105.6
    morpholine-4-carbaldehyde 1180.26
    sulfolane 2499.96
    2,2,4-trimethylpentane 30.9
    2-methyltetrahydrofuran 1280.61
    n-hexyl acetate 428.57
    isooctane 29.32
    2-(2-butoxyethoxy)ethanol 435.52
    sec-butyl acetate 284.8
    tert-butyl acetate 498.45
    decalin 69.99
    glycerin 138.21
    diglyme 989.62
    acrylic acid 272.06
    isopropyl myristate 173.14
    n-butyric acid 487.41
    acetyl acetate 442.6
    di(2-ethylhexyl) phthalate 147.99
    ethyl propionate 309.4
    nitromethane 1260.89
    1,2-diethoxyethane 797.36
    benzonitrile 591.06
    trioctyl phosphate 110.03
    1-bromopropane 765.28
    gamma-valerolactone 1939.53
    n-decanol 93.67
    triethyl phosphate 174.06
    4-methyl-2-pentanol 117.32
    propionitrile 351.3
    vinylene carbonate 592.5
    1,1,2-trichlorotrifluoroethane 986.02
    DMS 360.28
    cumene 125.01
    2-octanol 92.25
    2-hexanone 587.48
    octyl acetate 197.6
    limonene 290.4
    1,2-dimethoxyethane 830.02
    ethyl orthosilicate 168.8
    tributyl phosphate 157.29
    diacetone alcohol 471.34
    N,N-dimethylaniline 269.05
    acrylonitrile 489.24
    aniline 472.98
    1,3-propanediol 182.54
    bromobenzene 1084.58
    dibromomethane 1493.93
    1,1,2,2-tetrachloroethane 2177.73
    2-methyl-cyclohexyl acetate 324.79
    tetrabutyl urea 229.22
    diisobutyl methanol 156.18
    2-phenylethanol 316.14
    styrene 324.38
    dioctyl adipate 269.29
    dimethyl sulfate 456.49
    ethyl butyrate 416.76
    methyl lactate 180.9
    butyl lactate 244.76
    diethyl carbonate 242.96
    propanediol butyl ether 269.81
    triethyl orthoformate 284.26
    p-tert-butyltoluene 162.89
    methyl 4-tert-butylbenzoate 287.31
    morpholine 1120.52
    tert-butylamine 206.6
    n-dodecanol 76.99
    dimethoxymethane 619.48
    ethylene carbonate 473.78
    cyrene 349.97
    2-ethoxyethyl acetate 534.96
    2-ethylhexyl acetate 440.9
    1,2,4-trichlorobenzene 841.96
    4-methylpyridine 1130.69
    dibutyl ether 364.77
    2,6-dimethyl-4-heptanol 156.18
    DEF 694.32
    dimethyl isosorbide 667.12
    tetrachloroethylene 1338.65
    eugenol 284.42
    triacetin 431.8
    span 80 314.7
    1,4-butanediol 92.39
    1,1-dichloroethane 1397.72
    2-methyl-1-pentanol 181.28
    methyl formate 361.8
    2-methyl-1-butanol 181.6
    n-decane 37.99
    butyronitrile 431.77
    3,7-dimethyl-1-octanol 167.06
    1-chlorooctane 177.79
    1-chlorotetradecane 71.15
    n-nonane 40.67
    undecane 27.29
    tert-butylcyclohexane 51.92
    cyclooctane 70.22
    cyclopentanol 423.62
    tetrahydropyran 1385.86
    tert-amyl methyl ether 284.82
    2,5,8-trioxanonane 632.61
    1-hexene 213.3
    2-isopropoxyethanol 266.01
    2,2,2-trifluoroethanol 157.17
    methyl butyrate 453.85

    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) 55.6%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 60.13%
Rocket leaf 2 headspace Eruca sativa L., fam. Brassicaceae 14.2%