(Z)-Octadec-9-enyl isovalerate

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  • Identifiers

    CAS number
    51677-68-0

    Molecular formula
    C23H44O2

    SMILES
    CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fatty 70.44%
    Oily 64.72%
    Waxy 61.7%
    Fruity 48.76%
    Sweet 28.66%
    Creamy 26.74%
    Dairy 23.87%
    Floral 23.47%
    Winey 22.77%
    Milky 22.01%

     

    Flavor
    Waxy 42.98%
    Oily 35.88%
    Fatty 31.58%
    Mild 30.8%
    Faint 29.61%
    Bland 25.43%
    Slightly waxy 22.94%
    Soapy 22.73%
    Delicate 22.59%
    Beer 22.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.3

    pKa est.
    7.01 (neutral)

    Molecular weight
    352.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    397°C

    Flash point

    • 176.29 ˚C est.

  • Synonyms

    • 51677-68-0
    • (Z)-9-Octadecenyl 3-methylbutanoate
    • WE(18:1(9Z)/4:0(3Me))
    • (Z)-Octadec-9-enyl isovalerate
    • EINECS 257-345-7
    • (9Z)-OCTADEC-9-EN-1-YL 3-METHYLBUTANOATE
    • SCHEMBL9404513
    • LOCNAPVACGRDIV-QXMHVHEDSA-N
    • DTXSID101225236
    • LMFA07010562
    • NS00058144
    • Butanoic acid, 3-methyl-, 9-octadecenyl ester, (Z)-
    • 51677-68-0

  • Applications

    (Z)-Octadec-9-enyl isovalerate (CAS 51677-68-0) is used as a high‑molecular‑weight emollient and solvent in cosmetics and personal care formulations, where it can help improve texture and aid in the incorporation of fragrance oils. In perfumery, it serves as a fragrance ingredient and may contribute as a weak fixative due to its lipophilic, long‑chain structure. It can function as a plasticizer or processing aid in polymers, coatings, inks, and adhesives, imparting flexibility and influencing flow properties. The ester may also be employed in cleaning and formulation applications as a mild, nonpolar solvent component, and in industrial chemical manufacturing as an intermediate for synthesizing longer‑chain esters or related derivatives. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 390.52
    methanol 278.86
    isopropanol 552.56
    water 0.07
    ethyl acetate 1560.04
    n-propanol 539.7
    acetone 1298.98
    n-butanol 681.51
    acetonitrile 401.08
    DMF 950.59
    toluene 613.23
    isobutanol 568.7
    1,4-dioxane 1337.33
    methyl acetate 813.45
    THF 2970.2
    2-butanone 1338.47
    n-pentanol 440.68
    sec-butanol 711.38
    n-hexane 308.78
    ethylene glycol 13.06
    NMP 1833.11
    cyclohexane 1370.15
    DMSO 1152.74
    n-butyl acetate 1456.86
    n-octanol 429.8
    chloroform 2981.09
    n-propyl acetate 1513.64
    acetic acid 431.24
    dichloromethane 3046.15
    cyclohexanone 3437.86
    propylene glycol 59.34
    isopropyl acetate 1414.91
    DMAc 1561.93
    2-ethoxyethanol 562.86
    isopentanol 811.4
    n-heptane 240.08
    ethyl formate 547.03
    1,2-dichloroethane 2281.91
    n-hexanol 422.52
    2-methoxyethanol 587.48
    isobutyl acetate 1042.08
    tetrachloromethane 769.8
    n-pentyl acetate 1761.23
    transcutol 2636.01
    n-heptanol 380.05
    ethylbenzene 440.39
    MIBK 1347.1
    2-propoxyethanol 658.01
    tert-butanol 857.48
    MTBE 1401.72
    2-butoxyethanol 715.73
    propionic acid 439.54
    o-xylene 544.9
    formic acid 53.28
    diethyl ether 1294.81
    m-xylene 471.03
    p-xylene 655.2
    chlorobenzene 1006.95
    dimethyl carbonate 227.47
    n-octane 112.03
    formamide 116.42
    cyclopentanone 2620.13
    2-pentanone 1619.73
    anisole 719.25
    cyclopentyl methyl ether 1928.18
    gamma-butyrolactone 2027.38
    1-methoxy-2-propanol 738.74
    pyridine 1317.22
    3-pentanone 1148.18
    furfural 1218.63
    n-dodecane 54.9
    diethylene glycol 189.16
    diisopropyl ether 593.93
    tert-amyl alcohol 942.43
    acetylacetone 1519.75
    n-hexadecane 68.93
    acetophenone 832.26
    methyl propionate 891.86
    isopentyl acetate 1405.53
    trichloroethylene 3225.79
    n-nonanol 413.39
    cyclohexanol 1281.56
    benzyl alcohol 412.32
    2-ethylhexanol 478.95
    isooctanol 430.34
    dipropyl ether 1019.44
    1,2-dichlorobenzene 1047.81
    ethyl lactate 377.13
    propylene carbonate 1219.03
    n-methylformamide 330.73
    2-pentanol 654.75
    n-pentane 238.25
    1-propoxy-2-propanol 788.43
    1-methoxy-2-propyl acetate 1073.66
    2-(2-methoxypropoxy) propanol 562.36
    mesitylene 380.86
    ε-caprolactone 2501.25
    p-cymene 332.33
    epichlorohydrin 2404.88
    1,1,1-trichloroethane 2658.26
    2-aminoethanol 81.22
    morpholine-4-carbaldehyde 1369.04
    sulfolane 2589.06
    2,2,4-trimethylpentane 172.56
    2-methyltetrahydrofuran 2744.14
    n-hexyl acetate 1707.17
    isooctane 105.08
    2-(2-butoxyethoxy)ethanol 841.77
    sec-butyl acetate 1202.6
    tert-butyl acetate 1669.84
    decalin 335.17
    glycerin 75.7
    diglyme 1871.6
    acrylic acid 236.81
    isopropyl myristate 527.83
    n-butyric acid 1328.95
    acetyl acetate 764.45
    di(2-ethylhexyl) phthalate 354.66
    ethyl propionate 1147.57
    nitromethane 861.6
    1,2-diethoxyethane 1459.34
    benzonitrile 626.46
    trioctyl phosphate 289.66
    1-bromopropane 1619.25
    gamma-valerolactone 2936.25
    n-decanol 254.29
    triethyl phosphate 480.49
    4-methyl-2-pentanol 447.98
    propionitrile 526.91
    vinylene carbonate 847.93
    1,1,2-trichlorotrifluoroethane 1118.27
    DMS 680.54
    cumene 322.22
    2-octanol 397.27
    2-hexanone 1333.91
    octyl acetate 630.53
    limonene 728.33
    1,2-dimethoxyethane 1515.78
    ethyl orthosilicate 518.44
    tributyl phosphate 382.41
    diacetone alcohol 1166.75
    N,N-dimethylaniline 522.94
    acrylonitrile 415.21
    aniline 540.17
    1,3-propanediol 237.26
    bromobenzene 1210.84
    dibromomethane 2213.88
    1,1,2,2-tetrachloroethane 3119.02
    2-methyl-cyclohexyl acetate 954.53
    tetrabutyl urea 576.02
    diisobutyl methanol 367.12
    2-phenylethanol 412.96
    styrene 506.01
    dioctyl adipate 745.66
    dimethyl sulfate 443.78
    ethyl butyrate 1248.12
    methyl lactate 279.94
    butyl lactate 863.98
    diethyl carbonate 594.87
    propanediol butyl ether 547.68
    triethyl orthoformate 875.09
    p-tert-butyltoluene 300.3
    methyl 4-tert-butylbenzoate 879.83
    morpholine 1915.63
    tert-butylamine 649.35
    n-dodecanol 180.78
    dimethoxymethane 735.66
    ethylene carbonate 926.18
    cyrene 548.76
    2-ethoxyethyl acetate 1430.21
    2-ethylhexyl acetate 1204.32
    1,2,4-trichlorobenzene 1170.73
    4-methylpyridine 1502.74
    dibutyl ether 1302.37
    2,6-dimethyl-4-heptanol 367.12
    DEF 1638.19
    dimethyl isosorbide 1183.17
    tetrachloroethylene 1976.1
    eugenol 594.36
    triacetin 1240.35
    span 80 665.39
    1,4-butanediol 90.74
    1,1-dichloroethane 2240.75
    2-methyl-1-pentanol 541.07
    methyl formate 234.4
    2-methyl-1-butanol 716.17
    n-decane 134.81
    butyronitrile 844.65
    3,7-dimethyl-1-octanol 481.03
    1-chlorooctane 608.06
    1-chlorotetradecane 170.86
    n-nonane 140.96
    undecane 79.31
    tert-butylcyclohexane 221.12
    cyclooctane 303.14
    cyclopentanol 1034.65
    tetrahydropyran 3020.19
    tert-amyl methyl ether 1123.06
    2,5,8-trioxanonane 974.71
    1-hexene 646.06
    2-isopropoxyethanol 570.48
    2,2,2-trifluoroethanol 158.35
    methyl butyrate 1615.65

    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