Acidissiminin

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  • Identifiers

    CAS number
    126005-91-2

    Molecular formula
    C43H65NO4

    SMILES
    CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)/C(=C/COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C

    Safety labels

  • Odor profile

    Fragrance
    Floral 37.59%
    Waxy 37.01%
    Herbal 34.27%
    Balsamic 33.03%
    Fresh 29.8%
    Odorless 27.42%
    Oily 26.82%
    Woody 26.49%
    Animal 25.27%
    Sweet 25.17%

     

    Flavor
    Herbal 40.32%
    Mild 26.95%
    Woody 25.53%
    Bland 24.43%
    Oily 23.37%
    Warm 23.25%
    Waxy 23.09%
    Balsam 22.94%
    Floral 21.67%
    Jasmin 21.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    14.4

    pKa est.
    9.49 (weak base)

    Molecular weight
    660.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    702°C

    Melting point expt.

    • 65 °C

    Flash point

    • 265.2 ˚C est.

  • Synonyms

    • Acidissiminin
    • 126005-91-2
    • Acidissimin
    • Acidissiminine
    • [(2E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethylocta-2,6-dien-4-yl] octadecanoate
    • CHEBI:176282
    • DTXSID801108047
    • (2E)-3,7-DIMETHYL-1-{4-[2-(PHENYLFORMAMIDO)ETHYL]PHENOXY}OCTA-2,6-DIEN-4-YL OCTADECANOATE
    • Octadecanoic acid, 1-[3-[4-[2-(benzoylamino)ethyl]phenoxy]-1-methyl-1-propenyl]-4-methyl-3-pentenyl ester, (E)-
    • 126005-91-2

  • Applications

    Acidissiminin (CAS 126005-91-2) is viewed primarily as an intermediate in organic synthesis and may be used as a solvent or co-solvent in manufacturing processes; it serves as a building block for polymers/plastics as a precursor or by contributing to structural links; it is evaluated for applications in coatings and inks, where it may participate as a reactive component in formulations or influence film properties; in research and development contexts, it can be used as a reagent for analytical and formulation testing to assess properties and system compatibility.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.27
    methanol 4.94
    isopropanol 5.35
    water 0.05
    ethyl acetate 38.87
    n-propanol 9.2
    acetone 33.95
    n-butanol 9.87
    acetonitrile 10.0
    DMF 34.49
    toluene 37.85
    isobutanol 7.67
    1,4-dioxane 35.88
    methyl acetate 32.05
    THF 98.82
    2-butanone 54.4
    n-pentanol 12.39
    sec-butanol 11.93
    n-hexane 4.83
    ethylene glycol 0.54
    NMP 127.9
    cyclohexane 7.2
    DMSO 37.28
    n-butyl acetate 27.72
    n-octanol 9.25
    chloroform 221.84
    n-propyl acetate 34.52
    acetic acid 26.74
    dichloromethane 200.72
    cyclohexanone 116.07
    propylene glycol 1.79
    isopropyl acetate 28.56
    DMAc 148.95
    2-ethoxyethanol 19.19
    isopentanol 9.93
    n-heptane 2.89
    ethyl formate 19.55
    1,2-dichloroethane 93.99
    n-hexanol 8.66
    2-methoxyethanol 13.45
    isobutyl acetate 22.18
    tetrachloromethane 36.02
    n-pentyl acetate 42.26
    transcutol 60.31
    n-heptanol 10.59
    ethylbenzene 22.03
    MIBK 24.64
    2-propoxyethanol 19.62
    tert-butanol 7.79
    MTBE 21.79
    2-butoxyethanol 26.64
    propionic acid 18.7
    o-xylene 26.17
    formic acid 5.42
    diethyl ether 21.52
    m-xylene 19.96
    p-xylene 26.73
    chlorobenzene 61.83
    dimethyl carbonate 21.27
    n-octane 1.75
    formamide 8.94
    cyclopentanone 102.69
    2-pentanone 41.82
    anisole 34.14
    cyclopentyl methyl ether 46.21
    gamma-butyrolactone 101.62
    1-methoxy-2-propanol 14.64
    pyridine 67.16
    3-pentanone 47.94
    furfural 74.84
    n-dodecane 1.0
    diethylene glycol 5.85
    diisopropyl ether 7.76
    tert-amyl alcohol 15.93
    acetylacetone 50.37
    n-hexadecane 1.16
    acetophenone 46.51
    methyl propionate 37.66
    isopentyl acetate 27.55
    trichloroethylene 212.04
    n-nonanol 10.89
    cyclohexanol 19.62
    benzyl alcohol 21.21
    2-ethylhexanol 9.57
    isooctanol 10.32
    dipropyl ether 18.26
    1,2-dichlorobenzene 67.01
    ethyl lactate 15.44
    propylene carbonate 59.25
    n-methylformamide 13.83
    2-pentanol 9.16
    n-pentane 2.99
    1-propoxy-2-propanol 18.81
    1-methoxy-2-propyl acetate 33.21
    2-(2-methoxypropoxy) propanol 27.31
    mesitylene 10.78
    ε-caprolactone 102.91
    p-cymene 10.07
    epichlorohydrin 120.72
    1,1,1-trichloroethane 110.72
    2-aminoethanol 2.4
    morpholine-4-carbaldehyde 61.03
    sulfolane 131.67
    2,2,4-trimethylpentane 3.11
    2-methyltetrahydrofuran 71.31
    n-hexyl acetate 37.88
    isooctane 1.14
    2-(2-butoxyethoxy)ethanol 29.16
    sec-butyl acetate 29.83
    tert-butyl acetate 32.3
    decalin 5.05
    glycerin 2.79
    diglyme 62.67
    acrylic acid 16.42
    isopropyl myristate 11.97
    n-butyric acid 33.91
    acetyl acetate 30.54
    di(2-ethylhexyl) phthalate 16.29
    ethyl propionate 35.86
    nitromethane 45.79
    1,2-diethoxyethane 31.72
    benzonitrile 22.57
    trioctyl phosphate 9.87
    1-bromopropane 53.51
    gamma-valerolactone 123.77
    n-decanol 6.81
    triethyl phosphate 22.35
    4-methyl-2-pentanol 6.32
    propionitrile 13.67
    vinylene carbonate 53.09
    1,1,2-trichlorotrifluoroethane 80.7
    DMS 29.77
    cumene 13.16
    2-octanol 8.87
    2-hexanone 44.18
    octyl acetate 17.26
    limonene 15.03
    1,2-dimethoxyethane 40.4
    ethyl orthosilicate 21.46
    tributyl phosphate 13.16
    diacetone alcohol 26.94
    N,N-dimethylaniline 25.61
    acrylonitrile 14.93
    aniline 29.04
    1,3-propanediol 4.8
    bromobenzene 76.1
    dibromomethane 112.76
    1,1,2,2-tetrachloroethane 189.02
    2-methyl-cyclohexyl acetate 30.04
    tetrabutyl urea 20.64
    diisobutyl methanol 6.13
    2-phenylethanol 17.65
    styrene 24.41
    dioctyl adipate 23.4
    dimethyl sulfate 44.38
    ethyl butyrate 30.31
    methyl lactate 14.78
    butyl lactate 27.81
    diethyl carbonate 19.68
    propanediol butyl ether 15.29
    triethyl orthoformate 27.81
    p-tert-butyltoluene 9.26
    methyl 4-tert-butylbenzoate 40.41
    morpholine 41.88
    tert-butylamine 5.37
    n-dodecanol 4.62
    dimethoxymethane 28.65
    ethylene carbonate 45.22
    cyrene 38.32
    2-ethoxyethyl acetate 54.21
    2-ethylhexyl acetate 26.5
    1,2,4-trichlorobenzene 82.25
    4-methylpyridine 64.3
    dibutyl ether 17.37
    2,6-dimethyl-4-heptanol 6.13
    DEF 50.75
    dimethyl isosorbide 53.03
    tetrachloroethylene 107.93
    eugenol 31.3
    triacetin 46.04
    span 80 24.4
    1,4-butanediol 3.27
    1,1-dichloroethane 82.28
    2-methyl-1-pentanol 15.44
    methyl formate 12.96
    2-methyl-1-butanol 12.52
    n-decane 2.34
    butyronitrile 14.9
    3,7-dimethyl-1-octanol 9.22
    1-chlorooctane 11.43
    1-chlorotetradecane 3.62
    n-nonane 2.07
    undecane 1.42
    tert-butylcyclohexane 3.64
    cyclooctane 2.98
    cyclopentanol 18.41
    tetrahydropyran 58.08
    tert-amyl methyl ether 26.97
    2,5,8-trioxanonane 38.17
    1-hexene 15.26
    2-isopropoxyethanol 17.36
    2,2,2-trifluoroethanol 14.5
    methyl butyrate 46.53

    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