Benthiavalicarb

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  • Identifiers

    CAS number
    413615-35-7

    Molecular formula
    C15H18FN3O3S

    SMILES
    C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 70.86%
    Savory 40.92%
    Meaty 37.31%
    Roasted 28.01%
    Cooling 27.9%
    Cooked 27.55%
    Milky 19.99%
    Bitter 16.41%
    Beefy 14.86%
    Burnt 14.85%

     

    Flavor
    Bitter 72.46%
    Odorless 52.0%
    Bland 33.01%
    Mild 24.61%
    Sweet-like 21.0%
    Nitrile 19.35%
    Yeast 18.55%
    Cedarleaf 18.54%
    Taco 18.17%
    Roasted peanuts 18.11%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.15 (neutral)

    Molecular weight
    339.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    481°C

    Flash point

    • 231.51 ˚C est.

  • Synonyms

    • Benthiavalicarb
    • 413615-35-7
    • 6YZ3ZXJ6WN
    • FLUBENTHIAVALICARB
    • CHEBI:83601
    • ((1S)-1-((((1R)-1-(6-FLUORO-2-BENZOTHIAZOLYL)ETHYL)AMINO)CARBONYL)-2-METHYLPROPYL)CARBAMIC ACID
    • [(1S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamic acid
    • CARBAMIC ACID, ((1S)-1-((((1R)-1-(6-FLUORO-2-BENZOTHIAZOLYL)ETHYL)AMINO)CARBONYL)-2-METHYLPROPYL)-
    • CARBAMIC ACID, N-((1S)-1-((((1R)-1-(6-FLUORO-2-BENZOTHIAZOLYL)ETHYL)AMINO)CARBONYL)-2-METHYLPROPYL)-
    • DTXSID7058096
    • ((1S)-1-(((1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl)carbamoyl)-2-methylpropyl)carbamic acid
    • N-((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamic acid
    • N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamic acid
    • RefChem:117037
    • DTXCID901772336
    • (1-((1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl)carbamoyl)-2-methylpropyl)carbamic acid
    • 609-913-4
    • Benthiavalicarb [ISO]
    • UNII-6YZ3ZXJ6WN
    • rel-Benthiavalicarb
    • [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
    • Benthiavalicarb (free acid)
    • benthiavalicarbe
    • [(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamic acid
    • SCHEMBL21965
    • FF102474
    • Q818263
    • ((S)-1-(((R)-1-(6-Fluorobenzo[d]thiazol-2-yl)ethyl)amino)-3-methyl-1-oxobutan-2-yl)carbamic acid
    • [(2S)-1-{[(1R)-1-(6-Fluoro-1,3-Benzothiazol-2-Yl)Ethyl]Amino}-3-Methyl-1-Oxo-2-Butanyl]Carbamic Acid
    • 413615-35-7

  • Applications

    Benthiavalicarb (CAS 413615-35-7) is an active ingredient used in agricultural fungicide products to control fungal diseases on crops. It is typically formulated for foliar sprays and seed treatments to protect cereals, fruits, vegetables, and other crops. Common formulations include suspension concentrates (SC) and emulsifiable concentrates (EC). The compound has been evaluated for greenhouse and nursery uses, including protection of vegetables and ornamentals, and may serve as an intermediate in the synthesis of related carboxamide fungicides within crop-protection programs, subject to regulatory approvals and local formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.67
    methanol 16.58
    isopropanol 6.63
    water 0.1
    ethyl acetate 3.25
    n-propanol 11.43
    acetone 15.33
    n-butanol 9.94
    acetonitrile 2.74
    DMF 102.53
    toluene 0.18
    isobutanol 6.15
    1,4-dioxane 9.27
    methyl acetate 7.13
    THF 61.59
    2-butanone 23.9
    n-pentanol 8.06
    sec-butanol 10.89
    n-hexane 0.02
    ethylene glycol 4.68
    NMP 50.2
    cyclohexane 0.02
    DMSO 95.35
    n-butyl acetate 5.32
    n-octanol 2.5
    chloroform 1.75
    n-propyl acetate 4.28
    acetic acid 16.26
    dichloromethane 1.98
    cyclohexanone 20.78
    propylene glycol 9.83
    isopropyl acetate 1.89
    DMAc 136.97
    2-ethoxyethanol 43.23
    isopentanol 7.58
    n-heptane 0.02
    ethyl formate 7.12
    1,2-dichloroethane 1.53
    n-hexanol 4.5
    2-methoxyethanol 76.5
    isobutyl acetate 1.91
    tetrachloromethane 0.18
    n-pentyl acetate 4.65
    transcutol 24.32
    n-heptanol 3.66
    ethylbenzene 0.29
    MIBK 3.43
    2-propoxyethanol 32.59
    tert-butanol 4.89
    MTBE 1.62
    2-butoxyethanol 21.98
    propionic acid 7.73
    o-xylene 0.21
    formic acid 18.18
    diethyl ether 1.04
    m-xylene 0.16
    p-xylene 0.55
    chlorobenzene 0.43
    dimethyl carbonate 2.88
    n-octane 0.02
    formamide 27.69
    cyclopentanone 35.5
    2-pentanone 7.94
    anisole 1.91
    cyclopentyl methyl ether 2.22
    gamma-butyrolactone 27.35
    1-methoxy-2-propanol 34.21
    pyridine 7.27
    3-pentanone 3.81
    furfural 24.96
    n-dodecane 0.03
    diethylene glycol 28.51
    diisopropyl ether 0.18
    tert-amyl alcohol 8.14
    acetylacetone 7.97
    n-hexadecane 0.04
    acetophenone 4.47
    methyl propionate 4.48
    isopentyl acetate 5.08
    trichloroethylene 3.84
    n-nonanol 2.6
    cyclohexanol 3.38
    benzyl alcohol 5.65
    2-ethylhexanol 2.03
    isooctanol 2.64
    dipropyl ether 0.89
    1,2-dichlorobenzene 0.56
    ethyl lactate 6.73
    propylene carbonate 8.9
    n-methylformamide 26.81
    2-pentanol 2.73
    n-pentane 0.01
    1-propoxy-2-propanol 15.31
    1-methoxy-2-propyl acetate 7.25
    2-(2-methoxypropoxy) propanol 15.49
    mesitylene 0.1
    ε-caprolactone 17.6
    p-cymene 0.29
    epichlorohydrin 28.83
    1,1,1-trichloroethane 0.68
    2-aminoethanol 13.85
    morpholine-4-carbaldehyde 47.85
    sulfolane 41.92
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 12.21
    n-hexyl acetate 5.08
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 20.56
    sec-butyl acetate 2.28
    tert-butyl acetate 2.22
    decalin 0.03
    glycerin 20.91
    diglyme 28.6
    acrylic acid 7.34
    isopropyl myristate 1.54
    n-butyric acid 10.78
    acetyl acetate 1.53
    di(2-ethylhexyl) phthalate 4.22
    ethyl propionate 3.19
    nitromethane 25.19
    1,2-diethoxyethane 5.03
    benzonitrile 3.5
    trioctyl phosphate 2.8
    1-bromopropane 0.71
    gamma-valerolactone 68.93
    n-decanol 1.79
    triethyl phosphate 2.76
    4-methyl-2-pentanol 1.58
    propionitrile 2.7
    vinylene carbonate 6.61
    1,1,2-trichlorotrifluoroethane 24.11
    DMS 3.63
    cumene 0.25
    2-octanol 2.09
    2-hexanone 8.44
    octyl acetate 2.82
    limonene 0.35
    1,2-dimethoxyethane 45.77
    ethyl orthosilicate 2.39
    tributyl phosphate 3.01
    diacetone alcohol 11.4
    N,N-dimethylaniline 1.47
    acrylonitrile 4.62
    aniline 1.29
    1,3-propanediol 26.73
    bromobenzene 0.27
    dibromomethane 0.98
    1,1,2,2-tetrachloroethane 3.39
    2-methyl-cyclohexyl acetate 3.63
    tetrabutyl urea 6.11
    diisobutyl methanol 0.79
    2-phenylethanol 5.51
    styrene 0.29
    dioctyl adipate 3.73
    dimethyl sulfate 7.14
    ethyl butyrate 3.32
    methyl lactate 9.55
    butyl lactate 8.66
    diethyl carbonate 2.5
    propanediol butyl ether 16.67
    triethyl orthoformate 3.23
    p-tert-butyltoluene 0.24
    methyl 4-tert-butylbenzoate 6.58
    morpholine 22.92
    tert-butylamine 0.88
    n-dodecanol 1.14
    dimethoxymethane 17.83
    ethylene carbonate 5.03
    cyrene 20.91
    2-ethoxyethyl acetate 8.29
    2-ethylhexyl acetate 3.45
    1,2,4-trichlorobenzene 1.08
    4-methylpyridine 5.09
    dibutyl ether 1.29
    2,6-dimethyl-4-heptanol 0.79
    DEF 12.75
    dimethyl isosorbide 19.89
    tetrachloroethylene 1.7
    eugenol 12.41
    triacetin 5.15
    span 80 10.58
    1,4-butanediol 12.21
    1,1-dichloroethane 0.88
    2-methyl-1-pentanol 7.45
    methyl formate 16.0
    2-methyl-1-butanol 8.96
    n-decane 0.05
    butyronitrile 3.67
    3,7-dimethyl-1-octanol 1.87
    1-chlorooctane 0.38
    1-chlorotetradecane 0.16
    n-nonane 0.03
    undecane 0.04
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 7.75
    tetrahydropyran 4.63
    tert-amyl methyl ether 1.87
    2,5,8-trioxanonane 21.27
    1-hexene 0.27
    2-isopropoxyethanol 17.59
    2,2,2-trifluoroethanol 5.64
    methyl butyrate 7.17

    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