Octadecanoic acid, 4-[4-[2-(benzoylamino)ethyl]phenoxy]-1-[(3,3-dimethyloxiranyl)methyl]-2-methyl-2-butenyl ester

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  • Identifiers

    CAS number
    139083-09-3

    Molecular formula
    C43H65NO5

    SMILES
    CCCCCCCCCCCCCCCCCC(=O)OC(CC1C(O1)(C)C)C(=CCOC2=CC=C(C=C2)CCNC(=O)C3=CC=CC=C3)C

    Safety labels

  • Odor profile

    Fragrance
    Waxy 33.25%
    Odorless 31.33%
    Herbal 29.54%
    Floral 29.04%
    Balsamic 28.84%
    Fresh 28.59%
    Woody 27.73%
    Animal 25.49%
    Oily 24.9%
    Savory 24.88%

     

    Flavor
    Herbal 32.92%
    Bland 28.64%
    Mild 28.42%
    Odorless 24.08%
    Oily 23.07%
    Woody 22.55%
    Waxy 22.18%
    Warm 20.92%
    Bitter 20.61%
    Heather 19.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    13.1

    pKa est.
    -2.72 (strong acid)

    Molecular weight
    676.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    843°C

    Flash point

    • 171.57 ˚C est.

  • Synonyms

    • DTXSID901107204
    • 139083-09-3
    • Octadecanoic acid, 4-[4-[2-(benzoylamino)ethyl]phenoxy]-1-[(3,3-dimethyloxiranyl)methyl]-2-methyl-2-butenyl ester
    • 139083-09-3

  • Applications

    Octadecanoic acid, 4-[4-[2-(benzoylamino)ethyl]phenoxy]-1-[(3,3-dimethyloxiranyl)methyl]-2-methyl-2-butenyl ester; CAS number: 139083-09-3 may serve as a long-chain fatty acid ester that acts as an intermediate in the synthesis of specialty polymers and crosslinking agents, and as a plasticizer or processing aid in coatings, inks, and adhesives. In cosmetics/personal care, it may function as an emollient ester or conditioning ingredient. It can be evaluated as a pharmaceutical intermediate for the preparation of more complex molecules, and as a building block in niche polymers within polymer science. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.86
    methanol 3.2
    isopropanol 3.37
    water 0.01
    ethyl acetate 25.65
    n-propanol 6.26
    acetone 20.36
    n-butanol 6.31
    acetonitrile 6.92
    DMF 18.23
    toluene 17.82
    isobutanol 4.97
    1,4-dioxane 24.43
    methyl acetate 22.68
    THF 70.63
    2-butanone 38.04
    n-pentanol 7.77
    sec-butanol 7.66
    n-hexane 1.25
    ethylene glycol 0.45
    NMP 73.32
    cyclohexane 1.91
    DMSO 23.06
    n-butyl acetate 19.71
    n-octanol 4.73
    chloroform 177.62
    n-propyl acetate 23.79
    acetic acid 20.35
    dichloromethane 149.27
    cyclohexanone 75.41
    propylene glycol 1.49
    isopropyl acetate 19.51
    DMAc 94.93
    2-ethoxyethanol 14.15
    isopentanol 6.59
    n-heptane 0.96
    ethyl formate 12.56
    1,2-dichloroethane 55.32
    n-hexanol 5.26
    2-methoxyethanol 10.13
    isobutyl acetate 15.54
    tetrachloromethane 17.25
    n-pentyl acetate 24.65
    transcutol 43.59
    n-heptanol 5.27
    ethylbenzene 11.13
    MIBK 16.58
    2-propoxyethanol 15.4
    tert-butanol 4.39
    MTBE 13.04
    2-butoxyethanol 17.72
    propionic acid 13.45
    o-xylene 11.56
    formic acid 4.37
    diethyl ether 11.34
    m-xylene 8.86
    p-xylene 14.1
    chlorobenzene 38.84
    dimethyl carbonate 12.13
    n-octane 0.52
    formamide 6.59
    cyclopentanone 69.32
    2-pentanone 27.77
    anisole 22.53
    cyclopentyl methyl ether 25.8
    gamma-butyrolactone 67.67
    1-methoxy-2-propanol 10.21
    pyridine 51.63
    3-pentanone 29.18
    furfural 51.17
    n-dodecane 0.4
    diethylene glycol 4.52
    diisopropyl ether 3.97
    tert-amyl alcohol 9.31
    acetylacetone 35.0
    n-hexadecane 0.47
    acetophenone 31.12
    methyl propionate 23.42
    isopentyl acetate 21.17
    trichloroethylene 154.61
    n-nonanol 5.75
    cyclohexanol 9.68
    benzyl alcohol 15.01
    2-ethylhexanol 5.61
    isooctanol 5.41
    dipropyl ether 10.3
    1,2-dichlorobenzene 38.86
    ethyl lactate 11.95
    propylene carbonate 38.54
    n-methylformamide 8.83
    2-pentanol 5.02
    n-pentane 0.82
    1-propoxy-2-propanol 13.72
    1-methoxy-2-propyl acetate 26.51
    2-(2-methoxypropoxy) propanol 21.92
    mesitylene 4.51
    ε-caprolactone 69.31
    p-cymene 5.76
    epichlorohydrin 90.62
    1,1,1-trichloroethane 70.48
    2-aminoethanol 1.9
    morpholine-4-carbaldehyde 40.75
    sulfolane 87.49
    2,2,4-trimethylpentane 1.09
    2-methyltetrahydrofuran 46.05
    n-hexyl acetate 23.62
    isooctane 0.43
    2-(2-butoxyethoxy)ethanol 21.56
    sec-butyl acetate 20.63
    tert-butyl acetate 21.08
    decalin 1.86
    glycerin 2.52
    diglyme 47.0
    acrylic acid 12.34
    isopropyl myristate 8.09
    n-butyric acid 23.32
    acetyl acetate 22.28
    di(2-ethylhexyl) phthalate 10.95
    ethyl propionate 23.59
    nitromethane 36.19
    1,2-diethoxyethane 19.56
    benzonitrile 15.95
    trioctyl phosphate 6.14
    1-bromopropane 32.51
    gamma-valerolactone 96.46
    n-decanol 3.56
    triethyl phosphate 14.43
    4-methyl-2-pentanol 3.77
    propionitrile 8.84
    vinylene carbonate 34.14
    1,1,2-trichlorotrifluoroethane 67.74
    DMS 17.92
    cumene 7.0
    2-octanol 4.01
    2-hexanone 29.28
    octyl acetate 10.94
    limonene 8.37
    1,2-dimethoxyethane 27.95
    ethyl orthosilicate 14.14
    tributyl phosphate 8.55
    diacetone alcohol 18.27
    N,N-dimethylaniline 15.5
    acrylonitrile 9.72
    aniline 17.28
    1,3-propanediol 3.57
    bromobenzene 47.37
    dibromomethane 77.68
    1,1,2,2-tetrachloroethane 128.21
    2-methyl-cyclohexyl acetate 21.52
    tetrabutyl urea 12.69
    diisobutyl methanol 3.6
    2-phenylethanol 12.51
    styrene 13.32
    dioctyl adipate 15.51
    dimethyl sulfate 26.99
    ethyl butyrate 21.54
    methyl lactate 10.46
    butyl lactate 17.04
    diethyl carbonate 13.84
    propanediol butyl ether 10.09
    triethyl orthoformate 19.34
    p-tert-butyltoluene 4.87
    methyl 4-tert-butylbenzoate 26.18
    morpholine 31.07
    tert-butylamine 2.77
    n-dodecanol 2.4
    dimethoxymethane 16.51
    ethylene carbonate 29.23
    cyrene 29.32
    2-ethoxyethyl acetate 34.48
    2-ethylhexyl acetate 18.72
    1,2,4-trichlorobenzene 54.55
    4-methylpyridine 43.59
    dibutyl ether 9.64
    2,6-dimethyl-4-heptanol 3.6
    DEF 30.62
    dimethyl isosorbide 39.23
    tetrachloroethylene 61.01
    eugenol 20.95
    triacetin 32.57
    span 80 16.41
    1,4-butanediol 2.22
    1,1-dichloroethane 55.3
    2-methyl-1-pentanol 9.87
    methyl formate 7.63
    2-methyl-1-butanol 7.85
    n-decane 0.89
    butyronitrile 9.55
    3,7-dimethyl-1-octanol 5.48
    1-chlorooctane 5.66
    1-chlorotetradecane 1.7
    n-nonane 0.73
    undecane 0.55
    tert-butylcyclohexane 1.32
    cyclooctane 0.71
    cyclopentanol 10.47
    tetrahydropyran 33.9
    tert-amyl methyl ether 14.87
    2,5,8-trioxanonane 28.94
    1-hexene 6.21
    2-isopropoxyethanol 12.86
    2,2,2-trifluoroethanol 10.05
    methyl butyrate 29.92

    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