2-Aminopropyl (9Z,12Z)-octadeca-9,12-dienoate

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  • Identifiers

    CAS number
    71685-98-8

    Molecular formula
    C21H39NO2

    SMILES
    CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(C)N

    Safety labels

  • Odor profile

    Fragrance
    Fatty 58.95%
    Oily 46.51%
    Waxy 46.21%
    Fruity 30.15%
    Meaty 26.72%
    Savory 24.84%
    Sweet 24.42%
    Citrus 24.29%
    Milky 24.12%
    Herbal 23.02%

     

    Flavor
    Faint 27.91%
    Fatty 24.09%
    Waxy 22.03%
    Delicate 20.65%
    Slightly waxy 20.63%
    Bay oil 19.56%
    Diterpene 19.51%
    Low 19.44%
    Oriental 19.1%
    Honeydew 18.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.4

    pKa est.
    7.45 (neutral)

    Molecular weight
    337.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    370°C

    Flash point

    • 194.17 ˚C est.

  • Synonyms

    • 71685-98-8
    • 2-Aminopropyl (9Z,12Z)-octadeca-9,12-dienoate
    • EINECS 275-840-6
    • TZKLETZQFBNKFN-NQLNTKRDSA-N
    • DTXSID301021244
    • 2-Aminopropyl(9Z,12Z)-octadeca-9,12-dienoate
    • 71685-98-8

  • Applications

    2-Aminopropyl (9Z,12Z)-octadeca-9,12-dienoate (CAS 71685-98-8) is primarily used as an intermediate to synthesize cationic surfactants and conditioning agents for cosmetics and personal care, where the amino functionality can be quaternized or transformed to functional esters to tailor surfactant performance. It also serves as an emulsifier and wetting agent in household cleaners and industrial detergents, leveraging its amphiphilic fatty acid tail. In polymer and coating formulations, it can act as a surfactant or dispersing and coupling additive to improve pigment dispersion, wetting, and adhesion, or as a building block for functionalized fatty-acid esters used in specialty polymers. Additionally, it may be used as a precursor or modifier for lubricants and plasticizers in polymer processing, enhancing processability and lubricity. Overall, its applications are primarily as an intermediate for surfactants and formulation aids across cosmetics, cleaners, coatings, and plastics, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 144.15
    methanol 219.03
    isopropanol 107.38
    water 0.12
    ethyl acetate 253.56
    n-propanol 118.1
    acetone 254.07
    n-butanol 141.62
    acetonitrile 88.46
    DMF 242.02
    toluene 81.74
    isobutanol 100.45
    1,4-dioxane 262.23
    methyl acetate 145.05
    THF 586.97
    2-butanone 224.86
    n-pentanol 117.14
    sec-butanol 116.29
    n-hexane 11.91
    ethylene glycol 9.21
    NMP 379.44
    cyclohexane 49.8
    DMSO 548.44
    n-butyl acetate 196.51
    n-octanol 58.53
    chloroform 566.57
    n-propyl acetate 265.48
    acetic acid 193.26
    dichloromethane 612.6
    cyclohexanone 524.2
    propylene glycol 28.59
    isopropyl acetate 213.73
    DMAc 480.91
    2-ethoxyethanol 239.76
    isopentanol 160.27
    n-heptane 9.47
    ethyl formate 137.76
    1,2-dichloroethane 424.56
    n-hexanol 82.96
    2-methoxyethanol 246.58
    isobutyl acetate 171.61
    tetrachloromethane 94.9
    n-pentyl acetate 224.35
    transcutol 958.23
    n-heptanol 67.18
    ethylbenzene 55.56
    MIBK 206.95
    2-propoxyethanol 191.62
    tert-butanol 153.71
    MTBE 175.84
    2-butoxyethanol 195.34
    propionic acid 114.98
    o-xylene 70.78
    formic acid 51.17
    diethyl ether 148.35
    m-xylene 62.68
    p-xylene 75.41
    chlorobenzene 133.35
    dimethyl carbonate 60.74
    n-octane 5.2
    formamide 80.54
    cyclopentanone 442.44
    2-pentanone 248.89
    anisole 130.75
    cyclopentyl methyl ether 253.51
    gamma-butyrolactone 407.16
    1-methoxy-2-propanol 222.96
    pyridine 236.55
    3-pentanone 173.42
    furfural 340.9
    n-dodecane 3.79
    diethylene glycol 93.91
    diisopropyl ether 50.38
    tert-amyl alcohol 149.77
    acetylacetone 323.23
    n-hexadecane 4.43
    acetophenone 172.6
    methyl propionate 155.47
    isopentyl acetate 197.32
    trichloroethylene 652.06
    n-nonanol 59.18
    cyclohexanol 192.38
    benzyl alcohol 108.34
    2-ethylhexanol 69.86
    isooctanol 68.5
    dipropyl ether 99.12
    1,2-dichlorobenzene 151.76
    ethyl lactate 107.44
    propylene carbonate 266.79
    n-methylformamide 108.57
    2-pentanol 94.9
    n-pentane 9.05
    1-propoxy-2-propanol 166.36
    1-methoxy-2-propyl acetate 216.12
    2-(2-methoxypropoxy) propanol 149.5
    mesitylene 45.66
    ε-caprolactone 437.79
    p-cymene 39.84
    epichlorohydrin 508.61
    1,1,1-trichloroethane 322.07
    2-aminoethanol 41.11
    morpholine-4-carbaldehyde 342.4
    sulfolane 607.45
    2,2,4-trimethylpentane 12.41
    2-methyltetrahydrofuran 390.13
    n-hexyl acetate 205.38
    isooctane 6.56
    2-(2-butoxyethoxy)ethanol 240.81
    sec-butyl acetate 178.17
    tert-butyl acetate 239.96
    decalin 21.36
    glycerin 50.72
    diglyme 548.19
    acrylic acid 80.85
    isopropyl myristate 57.38
    n-butyric acid 301.37
    acetyl acetate 171.72
    di(2-ethylhexyl) phthalate 67.12
    ethyl propionate 183.81
    nitromethane 312.44
    1,2-diethoxyethane 268.92
    benzonitrile 123.69
    trioctyl phosphate 47.64
    1-bromopropane 198.51
    gamma-valerolactone 625.16
    n-decanol 37.44
    triethyl phosphate 88.47
    4-methyl-2-pentanol 72.35
    propionitrile 93.49
    vinylene carbonate 195.5
    1,1,2-trichlorotrifluoroethane 385.12
    DMS 112.12
    cumene 42.5
    2-octanol 49.47
    2-hexanone 221.49
    octyl acetate 77.62
    limonene 66.88
    1,2-dimethoxyethane 436.81
    ethyl orthosilicate 98.19
    tributyl phosphate 65.18
    diacetone alcohol 254.36
    N,N-dimethylaniline 95.53
    acrylonitrile 90.67
    aniline 107.75
    1,3-propanediol 100.78
    bromobenzene 143.85
    dibromomethane 372.61
    1,1,2,2-tetrachloroethane 621.52
    2-methyl-cyclohexyl acetate 153.18
    tetrabutyl urea 91.97
    diisobutyl methanol 48.77
    2-phenylethanol 95.17
    styrene 69.27
    dioctyl adipate 111.61
    dimethyl sulfate 126.07
    ethyl butyrate 174.73
    methyl lactate 85.86
    butyl lactate 172.3
    diethyl carbonate 103.74
    propanediol butyl ether 156.39
    triethyl orthoformate 139.29
    p-tert-butyltoluene 37.19
    methyl 4-tert-butylbenzoate 159.15
    morpholine 385.73
    tert-butylamine 84.55
    n-dodecanol 25.88
    dimethoxymethane 212.8
    ethylene carbonate 186.56
    cyrene 169.81
    2-ethoxyethyl acetate 284.0
    2-ethylhexyl acetate 153.66
    1,2,4-trichlorobenzene 179.36
    4-methylpyridine 234.72
    dibutyl ether 109.69
    2,6-dimethyl-4-heptanol 48.77
    DEF 287.75
    dimethyl isosorbide 290.23
    tetrachloroethylene 399.11
    eugenol 148.65
    triacetin 222.92
    span 80 142.56
    1,4-butanediol 43.5
    1,1-dichloroethane 301.58
    2-methyl-1-pentanol 134.42
    methyl formate 78.6
    2-methyl-1-butanol 136.44
    n-decane 7.92
    butyronitrile 139.73
    3,7-dimethyl-1-octanol 65.7
    1-chlorooctane 47.31
    1-chlorotetradecane 14.4
    n-nonane 7.22
    undecane 5.04
    tert-butylcyclohexane 15.07
    cyclooctane 11.3
    cyclopentanol 153.39
    tetrahydropyran 391.07
    tert-amyl methyl ether 143.53
    2,5,8-trioxanonane 292.0
    1-hexene 50.69
    2-isopropoxyethanol 188.26
    2,2,2-trifluoroethanol 68.13
    methyl butyrate 289.95

    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