Adouetine X

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  • Identifiers

    CAS number
    19542-37-1

    Molecular formula
    C28H44N4O4

    SMILES
    CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 52.95%
    Cooling 42.74%
    Mint 35.48%
    Savory 25.89%
    Roasted 22.7%
    Meaty 19.15%
    Bitter 16.89%
    Spicy 16.74%
    Animal 16.08%
    Popcorn 16.08%

     

    Flavor
    Bitter 69.78%
    Odorless 21.74%
    Herbal 21.61%
    Cedarleaf 21.23%
    Bland 20.98%
    Nitrile 18.97%
    Lovage 18.95%
    Green pepper 18.75%
    Carrot 18.47%
    Parsley 18.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    14.42 (strong base)

    Molecular weight
    500.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    955°C

    Flash point

    • 246.15 ˚C est.

  • Synonyms

    • Adouetine X
    • DTXSID60415136
    • (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide
    • (2S)-2-(dimethylamino)-N-((2Z,6S,9S,10S)-10-isopropyl-6-((1S)-1-methylpropyl)-5,8-dioxo-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),2,12,15-tetraen-9-yl)-4-methyl-pentanamide
    • (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10S)-10-isopropyl-6-[(1S)-1-methylpropyl]-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-4-methyl-pentanamide
    • (2S)-N-((3S,4S,7S,10Z)-7-((2S)-butan-2-yl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-4-methylpentanamide
    • RefChem:109820
    • DTXCID80365987
    • 19542-37-1
    • C09993
    • AC1NQYNS
    • CHEBI:2492
    • CHEMBL2372383
    • SCHEMBL29885973
    • Q27105686
    • N-[(3S,4S,7S,10Z)-7-[(2S)-Butan-2-yl]-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N~2~,N~2~-dimethyl-L-leucinamide
    • 19542-37-1

  • Applications

    Adouetine X (CAS 19542-37-1) is an industrial chemical with versatile applications across sectors, including as an organic synthesis intermediate; as a solvent for various industrial formulations; as a fragrance ingredient or fixative in perfumery; in cosmetics and personal care it may serve as a solvent or fragrance carrier; as a processing aid or solvent in coatings and inks, as well as in plastics and polymer systems; and as a cleaning formulation additive or processing aid, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 75.55
    methanol 69.97
    isopropanol 52.77
    water 1.38
    ethyl acetate 81.04
    n-propanol 76.19
    acetone 93.48
    n-butanol 62.06
    acetonitrile 34.9
    DMF 120.94
    toluene 28.21
    isobutanol 60.35
    1,4-dioxane 77.72
    methyl acetate 86.89
    THF 119.43
    2-butanone 100.68
    n-pentanol 64.73
    sec-butanol 71.78
    n-hexane 4.0
    ethylene glycol 30.27
    NMP 231.44
    cyclohexane 3.86
    DMSO 142.6
    n-butyl acetate 65.41
    n-octanol 29.06
    chloroform 146.53
    n-propyl acetate 53.74
    acetic acid 351.97
    dichloromethane 110.73
    cyclohexanone 135.19
    propylene glycol 53.64
    isopropyl acetate 54.51
    DMAc 256.35
    2-ethoxyethanol 117.68
    isopentanol 52.26
    n-heptane 2.47
    ethyl formate 71.97
    1,2-dichloroethane 76.54
    n-hexanol 55.14
    2-methoxyethanol 127.34
    isobutyl acetate 38.58
    tetrachloromethane 32.83
    n-pentyl acetate 69.68
    transcutol 263.95
    n-heptanol 40.97
    ethylbenzene 16.72
    MIBK 47.58
    2-propoxyethanol 124.82
    tert-butanol 47.72
    MTBE 37.34
    2-butoxyethanol 111.57
    propionic acid 134.01
    o-xylene 24.82
    formic acid 143.16
    diethyl ether 38.39
    m-xylene 20.56
    p-xylene 23.33
    chlorobenzene 47.49
    dimethyl carbonate 60.27
    n-octane 1.69
    formamide 117.06
    cyclopentanone 140.34
    2-pentanone 78.48
    anisole 27.57
    cyclopentyl methyl ether 57.5
    gamma-butyrolactone 178.66
    1-methoxy-2-propanol 103.57
    pyridine 81.34
    3-pentanone 69.51
    furfural 149.55
    n-dodecane 1.25
    diethylene glycol 101.05
    diisopropyl ether 12.42
    tert-amyl alcohol 70.1
    acetylacetone 91.03
    n-hexadecane 1.37
    acetophenone 54.41
    methyl propionate 82.37
    isopentyl acetate 59.08
    trichloroethylene 163.93
    n-nonanol 29.19
    cyclohexanol 63.35
    benzyl alcohol 55.77
    2-ethylhexanol 30.35
    isooctanol 31.71
    dipropyl ether 20.3
    1,2-dichlorobenzene 46.79
    ethyl lactate 50.4
    propylene carbonate 121.51
    n-methylformamide 90.24
    2-pentanol 46.36
    n-pentane 3.86
    1-propoxy-2-propanol 81.74
    1-methoxy-2-propyl acetate 81.25
    2-(2-methoxypropoxy) propanol 73.79
    mesitylene 11.28
    ε-caprolactone 163.38
    p-cymene 13.79
    epichlorohydrin 163.38
    1,1,1-trichloroethane 80.4
    2-aminoethanol 60.74
    morpholine-4-carbaldehyde 193.13
    sulfolane 218.5
    2,2,4-trimethylpentane 3.58
    2-methyltetrahydrofuran 92.48
    n-hexyl acetate 69.23
    isooctane 1.54
    2-(2-butoxyethoxy)ethanol 107.6
    sec-butyl acetate 39.59
    tert-butyl acetate 44.47
    decalin 3.56
    glycerin 81.11
    diglyme 136.07
    acrylic acid 137.79
    isopropyl myristate 18.93
    n-butyric acid 138.99
    acetyl acetate 76.27
    di(2-ethylhexyl) phthalate 39.78
    ethyl propionate 44.78
    nitromethane 224.44
    1,2-diethoxyethane 65.2
    benzonitrile 45.61
    trioctyl phosphate 29.16
    1-bromopropane 43.59
    gamma-valerolactone 227.54
    n-decanol 19.9
    triethyl phosphate 29.07
    4-methyl-2-pentanol 25.54
    propionitrile 36.22
    vinylene carbonate 117.45
    1,1,2-trichlorotrifluoroethane 204.62
    DMS 73.44
    cumene 13.64
    2-octanol 25.39
    2-hexanone 59.67
    octyl acetate 33.74
    limonene 18.88
    1,2-dimethoxyethane 80.76
    ethyl orthosilicate 26.56
    tributyl phosphate 32.82
    diacetone alcohol 76.44
    N,N-dimethylaniline 25.95
    acrylonitrile 45.72
    aniline 50.88
    1,3-propanediol 82.64
    bromobenzene 41.34
    dibromomethane 76.88
    1,1,2,2-tetrachloroethane 143.3
    2-methyl-cyclohexyl acetate 42.37
    tetrabutyl urea 39.56
    diisobutyl methanol 14.24
    2-phenylethanol 53.22
    styrene 17.79
    dioctyl adipate 36.82
    dimethyl sulfate 110.1
    ethyl butyrate 38.38
    methyl lactate 87.42
    butyl lactate 76.98
    diethyl carbonate 29.92
    propanediol butyl ether 99.4
    triethyl orthoformate 31.91
    p-tert-butyltoluene 11.75
    methyl 4-tert-butylbenzoate 60.08
    morpholine 109.4
    tert-butylamine 22.09
    n-dodecanol 13.36
    dimethoxymethane 81.28
    ethylene carbonate 100.18
    cyrene 94.96
    2-ethoxyethyl acetate 112.26
    2-ethylhexyl acetate 48.74
    1,2,4-trichlorobenzene 66.2
    4-methylpyridine 77.34
    dibutyl ether 18.47
    2,6-dimethyl-4-heptanol 14.24
    DEF 93.65
    dimethyl isosorbide 92.84
    tetrachloroethylene 101.11
    eugenol 61.63
    triacetin 77.15
    span 80 68.48
    1,4-butanediol 57.6
    1,1-dichloroethane 77.47
    2-methyl-1-pentanol 61.97
    methyl formate 84.76
    2-methyl-1-butanol 66.52
    n-decane 2.22
    butyronitrile 36.4
    3,7-dimethyl-1-octanol 25.01
    1-chlorooctane 12.85
    1-chlorotetradecane 4.69
    n-nonane 1.92
    undecane 1.59
    tert-butylcyclohexane 2.98
    cyclooctane 1.7
    cyclopentanol 72.54
    tetrahydropyran 70.08
    tert-amyl methyl ether 40.42
    2,5,8-trioxanonane 85.92
    1-hexene 15.81
    2-isopropoxyethanol 88.12
    2,2,2-trifluoroethanol 150.86
    methyl butyrate 59.51

    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