3-Hexadecenoic acid

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  • Identifiers

    CAS number
    2457-70-7

    Molecular formula
    C16H30O2

    SMILES
    CCCCCCCCCCCCC=CCC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 86.49%
    Waxy 66.33%
    Oily 55.16%
    Dairy 37.68%
    Green 30.32%
    Milky 30.3%
    Creamy 28.58%
    Citrus 27.8%
    Meaty 25.61%
    Buttery 23.21%

     

    Flavor
    Fatty 58.25%
    Waxy 46.25%
    Fat 32.69%
    Faint 30.49%
    Mild 27.8%
    Oily 27.42%
    Slightly waxy 24.46%
    Coconut 23.68%
    Bay oil 23.41%
    Soapy 23.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.6

    pKa est.
    7.16 (neutral)

    Molecular weight
    254.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    340°C

    Flash point

    • 180.12 ˚C est.

  • Synonyms

    • hexadec-3-enoic acid
    • 3-Hexadecenoic acid
    • 2457-70-7
    • delta(3)-Hexadecenoic acid
    • (3E)-3-hexadecenoic acid
    • SCHEMBL407961
    • DTXSID501315629
    • DS-004844
    • 2457-70-7

  • Applications

    3-Hexadecenoic acid (CAS 2457-70-7) is a C16 unsaturated fatty acid that serves mainly as an oleochemical feedstock and synthesis intermediate: it is used to prepare fatty alcohols and fatty esters for detergents, surfactants, and cleaners; it can act as a precursor for cosmetic emollients and specialty esters in personal care formulations; it can be incorporated into lubricant formulations as a fatty acid component and as a plasticizer or stabilizing modifier in polymers; it is employed in coatings and alkyd resins as a drying oil constituent; and it may also be evaluated as a building block for specialty polymers and biobased materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 303.85
    methanol 205.77
    isopropanol 330.17
    water 0.01
    ethyl acetate 251.36
    n-propanol 272.42
    acetone 316.06
    n-butanol 276.73
    acetonitrile 63.76
    DMF 446.62
    toluene 94.64
    isobutanol 244.57
    1,4-dioxane 313.88
    methyl acetate 136.74
    THF 1184.97
    2-butanone 318.86
    n-pentanol 255.66
    sec-butanol 277.54
    n-hexane 114.85
    ethylene glycol 10.59
    NMP 514.46
    cyclohexane 126.63
    DMSO 777.99
    n-butyl acetate 387.0
    n-octanol 120.02
    chloroform 339.14
    n-propyl acetate 337.67
    acetic acid 86.38
    dichloromethane 348.21
    cyclohexanone 631.01
    propylene glycol 54.37
    isopropyl acetate 284.34
    DMAc 478.68
    2-ethoxyethanol 320.8
    isopentanol 335.02
    n-heptane 59.55
    ethyl formate 97.55
    1,2-dichloroethane 374.86
    n-hexanol 250.25
    2-methoxyethanol 364.65
    isobutyl acetate 258.79
    tetrachloromethane 85.33
    n-pentyl acetate 311.01
    transcutol 1196.29
    n-heptanol 132.42
    ethylbenzene 91.38
    MIBK 363.69
    2-propoxyethanol 395.79
    tert-butanol 462.4
    MTBE 501.88
    2-butoxyethanol 274.87
    propionic acid 114.42
    o-xylene 89.73
    formic acid 15.55
    diethyl ether 382.06
    m-xylene 101.78
    p-xylene 110.99
    chlorobenzene 125.88
    dimethyl carbonate 45.68
    n-octane 21.29
    formamide 32.41
    cyclopentanone 656.28
    2-pentanone 412.02
    anisole 177.41
    cyclopentyl methyl ether 567.72
    gamma-butyrolactone 466.66
    1-methoxy-2-propanol 453.62
    pyridine 228.75
    3-pentanone 223.04
    furfural 292.88
    n-dodecane 12.15
    diethylene glycol 145.27
    diisopropyl ether 165.61
    tert-amyl alcohol 397.91
    acetylacetone 341.03
    n-hexadecane 14.44
    acetophenone 197.57
    methyl propionate 184.95
    isopentyl acetate 397.62
    trichloroethylene 460.03
    n-nonanol 118.4
    cyclohexanol 325.46
    benzyl alcohol 129.87
    2-ethylhexanol 201.32
    isooctanol 145.2
    dipropyl ether 365.9
    1,2-dichlorobenzene 145.95
    ethyl lactate 116.37
    propylene carbonate 240.54
    n-methylformamide 111.17
    2-pentanol 262.42
    n-pentane 55.95
    1-propoxy-2-propanol 400.03
    1-methoxy-2-propyl acetate 344.67
    2-(2-methoxypropoxy) propanol 236.44
    mesitylene 85.52
    ε-caprolactone 456.41
    p-cymene 73.3
    epichlorohydrin 589.44
    1,1,1-trichloroethane 309.58
    2-aminoethanol 70.79
    morpholine-4-carbaldehyde 409.82
    sulfolane 852.38
    2,2,4-trimethylpentane 38.07
    2-methyltetrahydrofuran 733.99
    n-hexyl acetate 335.57
    isooctane 32.76
    2-(2-butoxyethoxy)ethanol 365.44
    sec-butyl acetate 282.86
    tert-butyl acetate 408.91
    decalin 63.01
    glycerin 66.09
    diglyme 638.36
    acrylic acid 53.4
    isopropyl myristate 127.97
    n-butyric acid 298.6
    acetyl acetate 107.69
    di(2-ethylhexyl) phthalate 95.28
    ethyl propionate 249.07
    nitromethane 155.12
    1,2-diethoxyethane 491.95
    benzonitrile 128.83
    trioctyl phosphate 79.56
    1-bromopropane 310.32
    gamma-valerolactone 691.06
    n-decanol 84.5
    triethyl phosphate 122.02
    4-methyl-2-pentanol 185.58
    propionitrile 102.02
    vinylene carbonate 143.23
    1,1,2-trichlorotrifluoroethane 339.45
    DMS 134.59
    cumene 80.18
    2-octanol 107.97
    2-hexanone 403.29
    octyl acetate 145.76
    limonene 146.7
    1,2-dimethoxyethane 576.39
    ethyl orthosilicate 134.66
    tributyl phosphate 105.16
    diacetone alcohol 433.89
    N,N-dimethylaniline 153.11
    acrylonitrile 84.69
    aniline 116.45
    1,3-propanediol 151.33
    bromobenzene 141.74
    dibromomethane 279.87
    1,1,2,2-tetrachloroethane 533.58
    2-methyl-cyclohexyl acetate 260.2
    tetrabutyl urea 149.9
    diisobutyl methanol 136.83
    2-phenylethanol 151.45
    styrene 99.69
    dioctyl adipate 182.24
    dimethyl sulfate 115.96
    ethyl butyrate 288.39
    methyl lactate 97.51
    butyl lactate 210.64
    diethyl carbonate 131.51
    propanediol butyl ether 228.15
    triethyl orthoformate 223.66
    p-tert-butyltoluene 76.3
    methyl 4-tert-butylbenzoate 211.99
    morpholine 597.48
    tert-butylamine 323.5
    n-dodecanol 61.77
    dimethoxymethane 310.69
    ethylene carbonate 140.48
    cyrene 210.93
    2-ethoxyethyl acetate 295.63
    2-ethylhexyl acetate 311.77
    1,2,4-trichlorobenzene 172.53
    4-methylpyridine 264.26
    dibutyl ether 299.3
    2,6-dimethyl-4-heptanol 136.83
    DEF 394.73
    dimethyl isosorbide 462.14
    tetrachloroethylene 298.66
    eugenol 180.28
    triacetin 256.81
    span 80 229.01
    1,4-butanediol 57.41
    1,1-dichloroethane 304.65
    2-methyl-1-pentanol 252.81
    methyl formate 53.65
    2-methyl-1-butanol 271.77
    n-decane 26.77
    butyronitrile 187.11
    3,7-dimethyl-1-octanol 160.23
    1-chlorooctane 120.45
    1-chlorotetradecane 39.46
    n-nonane 27.11
    undecane 17.01
    tert-butylcyclohexane 57.79
    cyclooctane 37.9
    cyclopentanol 335.45
    tetrahydropyran 678.8
    tert-amyl methyl ether 363.37
    2,5,8-trioxanonane 396.15
    1-hexene 272.94
    2-isopropoxyethanol 297.36
    2,2,2-trifluoroethanol 24.64
    methyl butyrate 354.28

    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