Berteroin

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    4430-42-6

    Molecular formula
    C7H13NS2

    SMILES
    CSCCCCCN=C=S

    Retention indicies (RI)

    • DB5: 1554.0
    • Carbowax: 2242.0

  • Odor profile

    Pungent 71.9%
    Radish 63.54%
    Cabbage 51.05%
    Sweet 46.46%
    Vegetable 45.67%
    Sulfurous 45.13%
    Fatty 43.06%
    Onion 38.35%
    Garlic 36.89%
    Metallic 35.45%

    Scent© AI

  • Properties

    XLogP3-AA
    3.3

    Molecular weight
    175.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Flash point est.
    107.79 ˚C

    Solubility expt.

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

  • Synonyms

    • Berteroin
    • 4430-42-6
    • 5-Methylthiopentyl isothiocyanate
    • 1-isothiocyanato-5-methylsulfanylpentane
    • Pentane, 1-isothiocyanato-5-(methylthio)-
    • (5-Isothiocyanatopentyl)(methyl)sulfane
    • 5-(Methylthio)pentyl isothiocyanate
    • UNII-0L0K74BW6T
    • 0L0K74BW6T
    • 1-isothiocyanato-5-(methylsulfanyl)pentane
    • CHEMBL3593947
    • FEMA NO. 4416
    • Isothiocyanic acid, 5-(methylthio)pentyl ester
    • DTXSID00196119
    • 5-(Methylthio)pentyl isothiocyante
    • 1-Isothiocyanato-5-(methylthio)-Pentane
    • 1-ISOTHIOCYANATO-5-(METHYLTHIO)PENTANE
    • 5-(METHYLTHIO)PENTYL ISOTHIOCYANTE [FHFI]
    • 5-methyl thiopentyl isothiocyanate
    • SCHEMBL1020887
    • DTXCID60118610
    • CHEBI:173803
    • BDBM50104729
    • AKOS006274698
    • 1-isothiocyanato-5-methylsulanylpentane
    • 1-Isothiocyanato-5-(methylsulphanyl)pentane
    • DB-219578
    • HY-121076
    • CS-0079418
    • NS00121839
    • Q27236919

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 444.73
    methanol 338.49
    isopropanol 300.38
    water 0.02
    ethyl acetate 783.06
    n-propanol 339.7
    acetone 2746.86
    n-butanol 330.97
    acetonitrile 672.15
    DMF 1609.63
    toluene 975.48
    isobutanol 239.71
    1,4-dioxane 1461.54
    methyl acetate 727.1
    THF 2934.96
    2-butanone 1363.08
    n-pentanol 285.56
    sec-butanol 258.36
    n-hexane 66.57
    ethylene glycol 62.04
    NMP 1472.63
    cyclohexane 320.98
    DMSO 5317.43
    n-butyl acetate 972.74
    n-octanol 160.04
    chloroform 3096.25
    n-propyl acetate 637.65
    acetic acid 636.63
    dichloromethane 3385.84
    cyclohexanone 2704.46
    propylene glycol 120.59
    isopropyl acetate 439.03
    DMAc 947.9
    2-ethoxyethanol 482.92
    isopentanol 278.73
    n-heptane 109.92
    ethyl formate 528.68
    1,2-dichloroethane 2379.68
    n-hexanol 355.59
    2-methoxyethanol 711.7
    isobutyl acetate 362.94
    tetrachloromethane 453.21
    n-pentyl acetate 470.49
    transcutol 2615.93
    n-heptanol 146.68
    ethylbenzene 280.98
    MIBK 483.55
    2-propoxyethanol 579.61
    tert-butanol 411.95
    MTBE 432.36
    2-butoxyethanol 318.18
    propionic acid 370.0
    o-xylene 417.46
    formic acid 102.31
    diethyl ether 620.07
    m-xylene 443.83
    p-xylene 392.92
    chlorobenzene 1261.79
    dimethyl carbonate 222.41
    n-octane 30.48
    formamide 220.72
    cyclopentanone 3030.66
    2-pentanone 1080.49
    anisole 552.31
    cyclopentyl methyl ether 1122.91
    gamma-butyrolactone 2101.52
    1-methoxy-2-propanol 521.42
    pyridine 2253.06
    3-pentanone 771.08
    furfural 1888.8
    n-dodecane 19.53
    diethylene glycol 382.18
    diisopropyl ether 157.67
    tert-amyl alcohol 287.49
    acetylacetone 1368.75
    n-hexadecane 24.06
    acetophenone 587.95
    methyl propionate 551.28
    isopentyl acetate 675.08
    trichloroethylene 4570.38
    n-nonanol 140.38
    cyclohexanol 564.1
    benzyl alcohol 432.51
    2-ethylhexanol 269.88
    isooctanol 119.34
    dipropyl ether 505.1
    1,2-dichlorobenzene 952.12
    ethyl lactate 185.23
    propylene carbonate 839.31
    n-methylformamide 558.8
    2-pentanol 222.25
    n-pentane 62.75
    1-propoxy-2-propanol 538.36
    1-methoxy-2-propyl acetate 687.95
    2-(2-methoxypropoxy) propanol 337.41
    mesitylene 250.84
    ε-caprolactone 1316.15
    p-cymene 217.57
    epichlorohydrin 2297.6
    1,1,1-trichloroethane 1998.89
    2-aminoethanol 146.49
    morpholine-4-carbaldehyde 1381.06
    sulfolane 3147.85
    2,2,4-trimethylpentane 28.84
    2-methyltetrahydrofuran 1694.15
    n-hexyl acetate 510.72
    isooctane 23.96
    2-(2-butoxyethoxy)ethanol 515.77
    sec-butyl acetate 336.51
    tert-butyl acetate 520.96
    decalin 76.6
    glycerin 165.55
    diglyme 1302.81
    acrylic acid 368.86
    isopropyl myristate 181.85
    n-butyric acid 643.75
    acetyl acetate 516.14
    di(2-ethylhexyl) phthalate 172.13
    ethyl propionate 389.27
    nitromethane 1506.43
    1,2-diethoxyethane 1021.68
    benzonitrile 876.57
    trioctyl phosphate 121.94
    1-bromopropane 1035.78
    gamma-valerolactone 2601.19
    n-decanol 103.61
    triethyl phosphate 206.53
    4-methyl-2-pentanol 130.13
    propionitrile 499.82
    vinylene carbonate 801.87
    1,1,2-trichlorotrifluoroethane 1270.47
    DMS 402.97
    cumene 158.31
    2-octanol 107.38
    2-hexanone 744.44
    octyl acetate 219.84
    limonene 376.36
    1,2-dimethoxyethane 1117.26
    ethyl orthosilicate 204.26
    tributyl phosphate 179.57
    diacetone alcohol 534.07
    N,N-dimethylaniline 325.43
    acrylonitrile 706.48
    aniline 746.03
    1,3-propanediol 255.04
    bromobenzene 1592.45
    dibromomethane 2288.66
    1,1,2,2-tetrachloroethane 3041.57
    2-methyl-cyclohexyl acetate 397.7
    tetrabutyl urea 264.12
    diisobutyl methanol 178.06
    2-phenylethanol 431.48
    styrene 482.03
    dioctyl adipate 308.94
    dimethyl sulfate 480.83
    ethyl butyrate 558.07
    methyl lactate 222.35
    butyl lactate 300.68
    diethyl carbonate 301.97
    propanediol butyl ether 331.31
    triethyl orthoformate 354.85
    p-tert-butyltoluene 199.05
    methyl 4-tert-butylbenzoate 332.77
    morpholine 1657.34
    tert-butylamine 244.84
    n-dodecanol 82.12
    dimethoxymethane 806.15
    ethylene carbonate 645.52
    cyrene 385.93
    2-ethoxyethyl acetate 666.73
    2-ethylhexyl acetate 545.83
    1,2,4-trichlorobenzene 1105.44
    4-methylpyridine 1809.91
    dibutyl ether 439.64
    2,6-dimethyl-4-heptanol 178.06
    DEF 860.02
    dimethyl isosorbide 750.74
    tetrachloroethylene 1895.05
    eugenol 345.8
    triacetin 509.53
    span 80 353.51
    1,4-butanediol 125.54
    1,1-dichloroethane 1880.78
    2-methyl-1-pentanol 225.71
    methyl formate 505.68
    2-methyl-1-butanol 241.42
    n-decane 35.79
    butyronitrile 619.71
    3,7-dimethyl-1-octanol 189.16
    1-chlorooctane 199.55
    1-chlorotetradecane 69.02
    n-nonane 39.06
    undecane 25.02
    tert-butylcyclohexane 52.28
    cyclooctane 81.87
    cyclopentanol 590.04
    tetrahydropyran 2020.97
    tert-amyl methyl ether 315.02
    2,5,8-trioxanonane 751.42
    1-hexene 263.84
    2-isopropoxyethanol 336.71
    2,2,2-trifluoroethanol 168.96
    methyl butyrate 601.52

    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%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.17%
Rocket leaf 2 headspace Eruca sativa L., fam. Brassicaceae 9.3%