Isopropyl undecylenate

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  • Identifiers

    CAS number
    5459-98-3

    Molecular formula
    C14H26O2

    SMILES
    CC(C)OC(=O)CCCCCCCCC=C

  • Odor profile

    Fragrance
    Fruity 78.4%
    Fatty 74.75%
    Waxy 64.97%
    Oily 53.96%
    Winey 47.78%
    Sweet 42.07%
    Green 41.34%
    Pineapple 39.48%
    Floral 39.36%
    Creamy 38.01%

     

    Flavor
    Fruity 66.37%
    Waxy 46.47%
    Oily 39.86%
    Floral 39.08%
    Tropical 34.38%
    Soapy 31.65%
    Green 29.91%
    Fresh 26.4%
    Fatty 26.06%
    Creamy 25.9%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    7.04 (neutral)

    Molecular weight
    226.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    267°C

    Flash point

    • 115.46 ˚C est.

  • Synonyms

    • isopropyl undecylenate
    • 5459-98-3
    • 10-Undecenoic acid, 1-methylethyl ester
    • Isopropyl 10-undecenate
    • propan-2-yl undec-10-enoate
    • Isopropyl undec-10-enoate
    • Isopropyl 10-undecenoate
    • I26WN49JJO
    • NSC 6658
    • NSC-6658
    • EINECS 226-735-9
    • AI3-22364
    • DTXSID8063915
    • 2-PROPYL 10-UNDECENOATE
    • 10-UNDECENOIC ACID, ISOPROPYL ESTER
    • ISO-PROPYL-UNDECYLENATE
    • UNII-I26WN49JJO
    • SCHEMBL3122706
    • DTXCID7041756
    • NSC6658
    • SJMKHCGKNIXLKH-UHFFFAOYSA-N
    • NS00033142
    • 226-735-9

  • Applications

    Isopropyl undecylenate (CAS 5459-98-3) is commonly used as an emollient and solvent in cosmetics and personal care formulations, delivering skin-conditioning properties with a light, non-greasy feel. It also functions as a fragrance solvent and carrier in perfumery, aiding solubilization of aroma ingredients while contributing a pleasant formulation texture. In coatings and inks, it acts as a processing aid or plasticizer to improve application properties and film formation, while in polymer formulations it can serve as a compatible additive. It is employed as a solvent or vehicle in cleaning formulations and can be evaluated as a pharmaceutical excipient/solvent under regulatory controls. Additionally, it may act as a compatible additive in various polymer formulations and related industrial applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2330.07
    methanol 2182.75
    isopropanol 2457.66
    water 0.06
    ethyl acetate 2278.64
    n-propanol 2167.49
    acetone 3565.8
    n-butanol 2056.3
    acetonitrile 1495.31
    DMF 2428.63
    toluene 1061.6
    isobutanol 1894.36
    1,4-dioxane 2422.82
    methyl acetate 1537.94
    THF 4640.94
    2-butanone 2596.8
    n-pentanol 1594.26
    sec-butanol 2334.69
    n-hexane 1301.62
    ethylene glycol 130.13
    NMP 2302.79
    cyclohexane 1354.52
    DMSO 2812.44
    n-butyl acetate 2032.88
    n-octanol 698.45
    chloroform 4340.17
    n-propyl acetate 1699.43
    acetic acid 1185.37
    dichloromethane 3914.74
    cyclohexanone 4226.17
    propylene glycol 356.18
    isopropyl acetate 1678.8
    DMAc 1999.1
    2-ethoxyethanol 1223.2
    isopentanol 1976.02
    n-heptane 371.84
    ethyl formate 956.13
    1,2-dichloroethane 2704.23
    n-hexanol 1590.55
    2-methoxyethanol 1736.36
    isobutyl acetate 1065.15
    tetrachloromethane 711.86
    n-pentyl acetate 1232.96
    transcutol 4190.73
    n-heptanol 585.69
    ethylbenzene 657.9
    MIBK 1527.76
    2-propoxyethanol 1714.18
    tert-butanol 2784.03
    MTBE 3085.05
    2-butoxyethanol 869.54
    propionic acid 1111.43
    o-xylene 674.98
    formic acid 187.43
    diethyl ether 3234.82
    m-xylene 758.06
    p-xylene 826.3
    chlorobenzene 1394.76
    dimethyl carbonate 346.7
    n-octane 132.26
    formamide 290.27
    cyclopentanone 3201.31
    2-pentanone 2644.0
    anisole 955.65
    cyclopentyl methyl ether 2836.88
    gamma-butyrolactone 2763.71
    1-methoxy-2-propanol 1640.54
    pyridine 2112.4
    3-pentanone 1639.17
    furfural 1741.72
    n-dodecane 76.28
    diethylene glycol 710.56
    diisopropyl ether 994.84
    tert-amyl alcohol 2422.79
    acetylacetone 1833.51
    n-hexadecane 92.65
    acetophenone 881.3
    methyl propionate 1363.53
    isopentyl acetate 1751.18
    trichloroethylene 3855.41
    n-nonanol 591.0
    cyclohexanol 2446.54
    benzyl alcohol 744.85
    2-ethylhexanol 1053.75
    isooctanol 537.23
    dipropyl ether 1490.21
    1,2-dichlorobenzene 1180.02
    ethyl lactate 477.79
    propylene carbonate 1513.09
    n-methylformamide 890.54
    2-pentanol 1797.43
    n-pentane 681.32
    1-propoxy-2-propanol 1513.35
    1-methoxy-2-propyl acetate 1366.88
    2-(2-methoxypropoxy) propanol 855.91
    mesitylene 522.04
    ε-caprolactone 2761.05
    p-cymene 372.81
    epichlorohydrin 3030.52
    1,1,1-trichloroethane 2856.56
    2-aminoethanol 492.91
    morpholine-4-carbaldehyde 1784.97
    sulfolane 3089.59
    2,2,4-trimethylpentane 250.79
    2-methyltetrahydrofuran 4054.45
    n-hexyl acetate 1684.1
    isooctane 189.68
    2-(2-butoxyethoxy)ethanol 1219.97
    sec-butyl acetate 1180.65
    tert-butyl acetate 1751.51
    decalin 419.44
    glycerin 363.12
    diglyme 2076.69
    acrylic acid 636.05
    isopropyl myristate 572.19
    n-butyric acid 2230.34
    acetyl acetate 1005.83
    di(2-ethylhexyl) phthalate 436.0
    ethyl propionate 1294.62
    nitromethane 1783.59
    1,2-diethoxyethane 1862.9
    benzonitrile 1077.96
    trioctyl phosphate 335.2
    1-bromopropane 2562.73
    gamma-valerolactone 3219.86
    n-decanol 408.68
    triethyl phosphate 461.07
    4-methyl-2-pentanol 870.28
    propionitrile 1411.94
    vinylene carbonate 1154.8
    1,1,2-trichlorotrifluoroethane 1624.84
    DMS 824.54
    cumene 437.69
    2-octanol 513.09
    2-hexanone 1955.43
    octyl acetate 699.65
    limonene 818.98
    1,2-dimethoxyethane 2491.87
    ethyl orthosilicate 487.94
    tributyl phosphate 468.13
    diacetone alcohol 1403.22
    N,N-dimethylaniline 681.84
    acrylonitrile 1188.88
    aniline 1095.35
    1,3-propanediol 856.28
    bromobenzene 1618.81
    dibromomethane 3121.5
    1,1,2,2-tetrachloroethane 3730.09
    2-methyl-cyclohexyl acetate 988.07
    tetrabutyl urea 597.2
    diisobutyl methanol 559.36
    2-phenylethanol 760.62
    styrene 801.44
    dioctyl adipate 787.21
    dimethyl sulfate 597.45
    ethyl butyrate 1243.52
    methyl lactate 485.56
    butyl lactate 777.83
    diethyl carbonate 677.74
    propanediol butyl ether 834.74
    triethyl orthoformate 797.64
    p-tert-butyltoluene 360.36
    methyl 4-tert-butylbenzoate 755.55
    morpholine 3506.0
    tert-butylamine 1936.01
    n-dodecanol 302.04
    dimethoxymethane 1449.85
    ethylene carbonate 1131.85
    cyrene 694.85
    2-ethoxyethyl acetate 1159.63
    2-ethylhexyl acetate 1368.88
    1,2,4-trichlorobenzene 1275.41
    4-methylpyridine 2362.0
    dibutyl ether 1517.3
    2,6-dimethyl-4-heptanol 559.36
    DEF 2203.29
    dimethyl isosorbide 1392.72
    tetrachloroethylene 2330.83
    eugenol 659.07
    triacetin 1112.34
    span 80 925.28
    1,4-butanediol 388.77
    1,1-dichloroethane 3167.32
    2-methyl-1-pentanol 1460.5
    methyl formate 576.54
    2-methyl-1-butanol 1837.08
    n-decane 164.17
    butyronitrile 2014.22
    3,7-dimethyl-1-octanol 774.71
    1-chlorooctane 677.67
    1-chlorotetradecane 225.37
    n-nonane 180.77
    undecane 105.04
    tert-butylcyclohexane 355.21
    cyclooctane 340.52
    cyclopentanol 2172.93
    tetrahydropyran 4767.43
    tert-amyl methyl ether 2083.11
    2,5,8-trioxanonane 1322.67
    1-hexene 2583.86
    2-isopropoxyethanol 1069.3
    2,2,2-trifluoroethanol 280.71
    methyl butyrate 1887.11

    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