Isofetamid

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  • Identifiers

    CAS number
    875915-78-9

    Molecular formula
    C20H25NO3S

    SMILES
    CC1=C(SC=C1)C(=O)NC(C)(C)C(=O)C2=C(C=C(C=C2)OC(C)C)C

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Grape 33.33%
    Odorless 30.58%
    Fruity 29.81%
    Floral 28.61%
    Roasted 27.8%
    Grapefruit 27.59%
    Meaty 26.31%
    Citrus 26.3%
    Savory 25.0%
    Dry 22.74%

     

    Flavor
    Bitter 62.54%
    Odorless 26.13%
    Bland 23.52%
    Heather 19.6%
    Broom 19.54%
    Cedarleaf 19.37%
    Green pepper 19.34%
    Parsley 19.13%
    Carrot 19.05%
    Genet 19.03%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    6.84 (neutral)

    Molecular weight
    359.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    601°C

    Flash point

    • 169.37 ˚C est.

  • Synonyms

    • Isofetamid
    • 875915-78-9
    • IKF 5411
    • IKF-5411
    • 95499Z1H0H
    • 2-Thiophenecarboxamide, N-(1,1-dimethyl-2-(2-methyl-4-(1-methylethoxy)phenyl)-2-oxoethyl)-3-methyl-
    • CHEBI:83065
    • DTXSID50893848
    • 2-Thiophenecarboxamide, N-[1,1-dimethyl-2-[2-methyl-4-(1-methylethoxy)phenyl]-2-oxoethyl]-3-methyl-
    • RefChem:149326
    • DTXCID901323888
    • UNII-95499Z1H0H
    • 3-methyl-N-[2-methyl-1-(2-methyl-4-propan-2-yloxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
    • N-(1-(4-Isopropoxy-2-methylphenyl)-2-methyl-1-oxo-2-propanyl)-3-methyl-2-thiophenecarboxamide
    • SCHEMBL15155692
    • SCHEMBL29359077
    • MSK21373
    • EBC-08422
    • Isofetamid 100 ?g/mL in Acetonitrile
    • 3-methyl-N-{2-methyl-1-[2-methyl-4-(propan-2-yloxy)phenyl]-1-oxopropan-2-yl}thiophene-2-carboxamide
    • FI146456
    • Isofetamid - 100 mug/ml in Acetonitrile
    • NS00126360
    • Q19286296
    • 3-Methyl-N-(2-methyl-1-{2-methyl-4-[(propan-2-yl)oxy]phenyl}-1-oxopropan-2-yl)thiophene-2-carboxamide
    • N-[1,1-dimethyl-2-[2-methyl-4-(1-methylethoxy)phenyl]-2-oxoethyl]-3-methyl-2-thiophenecarboxamide
    • N-[1-(4-isopropoxy-2-methylphenyl)-2-methyl-1-oxopropan-2-yl]-3-methylthiophene-2-carboxamide
    • N-[2-(4-isopropoxy-2-methyl-phenyl)-1,1-dimethyl-2-oxo-ethyl]-3-methyl-thiophene-2-carboxamide
    • 875915-78-9

  • Applications

    Isofetamid is an amide-containing compound commonly used as an intermediate and building block in chemical synthesis, with evaluation by laboratories and industry for the development of agrochemical and pharmaceutical candidates. It can act as a precursor for more complex amide derivatives and as a stepping stone in organic synthesis. In polymer and plastics contexts, it may serve as a building block for amide-containing materials or as a reactive component in processing formulations. In coatings, inks, and adhesives, it can be considered as a reactive substrate or linker for surface attachment. Additionally, Isofetamid may be explored for industrial surface treatment and processing applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 35.44
    methanol 28.87
    isopropanol 32.98
    water 0.04
    ethyl acetate 122.24
    n-propanol 48.33
    acetone 168.63
    n-butanol 50.91
    acetonitrile 63.98
    DMF 301.73
    toluene 100.43
    isobutanol 44.45
    1,4-dioxane 152.59
    methyl acetate 124.28
    THF 382.91
    2-butanone 187.05
    n-pentanol 62.45
    sec-butanol 58.43
    n-hexane 3.25
    ethylene glycol 4.6
    NMP 366.36
    cyclohexane 4.63
    DMSO 175.78
    n-butyl acetate 84.51
    n-octanol 36.19
    chloroform 559.99
    n-propyl acetate 97.9
    acetic acid 79.82
    dichloromethane 460.86
    cyclohexanone 292.53
    propylene glycol 17.12
    isopropyl acetate 78.54
    DMAc 398.68
    2-ethoxyethanol 91.77
    isopentanol 47.55
    n-heptane 1.99
    ethyl formate 68.79
    1,2-dichloroethane 222.95
    n-hexanol 55.6
    2-methoxyethanol 92.78
    isobutyl acetate 74.76
    tetrachloromethane 34.59
    n-pentyl acetate 88.4
    transcutol 142.02
    n-heptanol 39.95
    ethylbenzene 48.18
    MIBK 85.98
    2-propoxyethanol 111.82
    tert-butanol 41.35
    MTBE 57.44
    2-butoxyethanol 78.99
    propionic acid 69.86
    o-xylene 49.09
    formic acid 21.16
    diethyl ether 69.67
    m-xylene 51.7
    p-xylene 65.14
    chlorobenzene 164.22
    dimethyl carbonate 68.8
    n-octane 1.5
    formamide 39.59
    cyclopentanone 349.27
    2-pentanone 142.77
    anisole 104.15
    cyclopentyl methyl ether 145.77
    gamma-butyrolactone 315.18
    1-methoxy-2-propanol 102.15
    pyridine 213.29
    3-pentanone 125.18
    furfural 238.13
    n-dodecane 1.7
    diethylene glycol 65.31
    diisopropyl ether 18.45
    tert-amyl alcohol 60.45
    acetylacetone 158.76
    n-hexadecane 2.07
    acetophenone 125.73
    methyl propionate 124.63
    isopentyl acetate 81.03
    trichloroethylene 512.45
    n-nonanol 37.45
    cyclohexanol 77.52
    benzyl alcohol 102.69
    2-ethylhexanol 40.31
    isooctanol 35.37
    dipropyl ether 35.34
    1,2-dichlorobenzene 138.8
    ethyl lactate 59.8
    propylene carbonate 173.99
    n-methylformamide 85.62
    2-pentanol 41.29
    n-pentane 2.25
    1-propoxy-2-propanol 82.13
    1-methoxy-2-propyl acetate 103.11
    2-(2-methoxypropoxy) propanol 82.38
    mesitylene 23.44
    ε-caprolactone 218.26
    p-cymene 25.95
    epichlorohydrin 352.18
    1,1,1-trichloroethane 189.21
    2-aminoethanol 18.29
    morpholine-4-carbaldehyde 262.81
    sulfolane 315.65
    2,2,4-trimethylpentane 3.39
    2-methyltetrahydrofuran 222.71
    n-hexyl acetate 105.52
    isooctane 1.7
    2-(2-butoxyethoxy)ethanol 88.48
    sec-butyl acetate 70.13
    tert-butyl acetate 77.57
    decalin 5.08
    glycerin 27.81
    diglyme 153.26
    acrylic acid 65.69
    isopropyl myristate 35.22
    n-butyric acid 93.32
    acetyl acetate 79.99
    di(2-ethylhexyl) phthalate 52.25
    ethyl propionate 84.2
    nitromethane 170.64
    1,2-diethoxyethane 70.24
    benzonitrile 115.13
    trioctyl phosphate 34.02
    1-bromopropane 113.69
    gamma-valerolactone 357.07
    n-decanol 26.58
    triethyl phosphate 44.04
    4-methyl-2-pentanol 27.09
    propionitrile 67.81
    vinylene carbonate 152.98
    1,1,2-trichlorotrifluoroethane 191.91
    DMS 96.18
    cumene 30.22
    2-octanol 32.85
    2-hexanone 116.29
    octyl acetate 50.67
    limonene 35.17
    1,2-dimethoxyethane 147.07
    ethyl orthosilicate 41.24
    tributyl phosphate 39.08
    diacetone alcohol 93.4
    N,N-dimethylaniline 74.36
    acrylonitrile 84.71
    aniline 98.22
    1,3-propanediol 34.32
    bromobenzene 171.33
    dibromomethane 273.06
    1,1,2,2-tetrachloroethane 368.12
    2-methyl-cyclohexyl acetate 74.46
    tetrabutyl urea 54.68
    diisobutyl methanol 20.23
    2-phenylethanol 92.51
    styrene 59.16
    dioctyl adipate 57.56
    dimethyl sulfate 131.26
    ethyl butyrate 65.84
    methyl lactate 64.18
    butyl lactate 71.02
    diethyl carbonate 46.74
    propanediol butyl ether 72.31
    triethyl orthoformate 51.68
    p-tert-butyltoluene 22.17
    methyl 4-tert-butylbenzoate 98.18
    morpholine 197.13
    tert-butylamine 21.85
    n-dodecanol 18.97
    dimethoxymethane 145.81
    ethylene carbonate 120.71
    cyrene 130.79
    2-ethoxyethyl acetate 115.07
    2-ethylhexyl acetate 71.11
    1,2,4-trichlorobenzene 177.79
    4-methylpyridine 231.13
    dibutyl ether 36.04
    2,6-dimethyl-4-heptanol 20.23
    DEF 155.1
    dimethyl isosorbide 140.59
    tetrachloroethylene 194.68
    eugenol 92.87
    triacetin 106.56
    span 80 73.74
    1,4-butanediol 25.89
    1,1-dichloroethane 213.0
    2-methyl-1-pentanol 65.84
    methyl formate 77.34
    2-methyl-1-butanol 58.4
    n-decane 3.34
    butyronitrile 74.89
    3,7-dimethyl-1-octanol 35.41
    1-chlorooctane 26.34
    1-chlorotetradecane 9.17
    n-nonane 2.63
    undecane 2.28
    tert-butylcyclohexane 4.75
    cyclooctane 1.45
    cyclopentanol 89.76
    tetrahydropyran 174.58
    tert-amyl methyl ether 62.86
    2,5,8-trioxanonane 103.64
    1-hexene 28.94
    2-isopropoxyethanol 80.35
    2,2,2-trifluoroethanol 44.33
    methyl butyrate 113.52

    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