Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester

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  • Identifiers

    CAS number
    59219-71-5

    Molecular formula
    C18H36O2

    SMILES
    CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 68.8%
    Floral 58.63%
    Green 55.41%
    Herbal 52.46%
    Fruity 47.09%
    Rose 38.42%
    Oily 37.02%
    Dry 36.43%
    Vetiver 31.45%
    Spicy 29.57%

     

    Flavor
    Green 63.72%
    Floral 41.21%
    Fruity 31.28%
    Waxy 30.68%
    Oily 30.39%
    Lily 29.95%
    Mild 29.79%
    Tropical 28.02%
    Leaf 27.7%
    Bitter 25.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.5

    pKa est.
    6.98 (neutral)

    Molecular weight
    284.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Flash point

    • 129.57 ˚C est.

  • Synonyms

    • 3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate
    • 59219-71-5
    • Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester
    • DTXSID80866747
    • RefChem:1086612
    • DTXCID30815003
    • 261-665-2
    • Tegosoft Ini
    • Dermol 99
    • Hatcol 5131
    • S4V5BS6GCX
    • Isononanoic acid, isononyl ester
    • 3,5,5-Trimethylhexyl-3,5,5-trimethylhexanoate
    • 3 5 5-TRIMETHYLHEXYL 3 5 5-TRIMETHYL-
    • EINECS 261-665-2
    • UNII-S4V5BS6GCX
    • SALACOS 99
    • LANOL 99
    • SCHEMBL579240
    • 3,5,5-Trimethyl-1-hexyl 3,5,5-trimethylhexanoate
    • KAK 99
    • 3,5,5-trimethylhexanoic acid 3,5,5-trimethylhexyl ester
    • Isononyl 3,5,5 trimethylhexanoate
    • AKOS015902988
    • ISONONYL ISONONANOATE [WHO-DD]
    • DB-356637
    • NS00013782
    • EC 609-993-0
    • A832937
    • Q27288595
    • 3,5,5-trimethylhexanoic acid-3,5,5-trimethylhexyl ester
    • 59219-71-5

  • Applications

    Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester (CAS 59219-71-5) is used in perfumery as a fragrance fixative and odorant carrier due to its bulky branched alkyl group; it also serves as an emollient solvent and processing aid in cosmetics and personal care products; in polymer and coating formulations it can function as a plasticizer or processing aid to improve flexibility and handling; in industrial manufacturing it is evaluated as an intermediate for the synthesis of other specialty esters and fragrance-related chemicals; and in household products it may act as a fragrance solvent and scent carrier, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1239.37
    methanol 1185.03
    isopropanol 1127.7
    water 2.04
    ethyl acetate 2715.84
    n-propanol 1236.59
    acetone 2259.19
    n-butanol 1256.13
    acetonitrile 1142.67
    DMF 2783.6
    toluene 1557.66
    isobutanol 1320.73
    1,4-dioxane 2276.89
    methyl acetate 2173.7
    THF 5029.4
    2-butanone 2153.09
    n-pentanol 856.91
    sec-butanol 1266.86
    n-hexane 597.05
    ethylene glycol 202.26
    NMP 5163.11
    cyclohexane 824.54
    DMSO 1764.56
    n-butyl acetate 3043.06
    n-octanol 1185.76
    chloroform 5660.85
    n-propyl acetate 1925.34
    acetic acid 2467.23
    dichloromethane 4240.45
    cyclohexanone 4392.22
    propylene glycol 474.51
    isopropyl acetate 2553.7
    DMAc 3472.03
    2-ethoxyethanol 1015.77
    isopentanol 1412.07
    n-heptane 592.92
    ethyl formate 1362.22
    1,2-dichloroethane 2848.18
    n-hexanol 1943.26
    2-methoxyethanol 1662.8
    isobutyl acetate 1882.76
    tetrachloromethane 1136.85
    n-pentyl acetate 2154.15
    transcutol 4715.94
    n-heptanol 1075.78
    ethylbenzene 929.88
    MIBK 1966.86
    2-propoxyethanol 2339.88
    tert-butanol 1762.51
    MTBE 2610.43
    2-butoxyethanol 1623.05
    propionic acid 1899.32
    o-xylene 1265.0
    formic acid 570.46
    diethyl ether 1808.87
    m-xylene 1538.03
    p-xylene 1348.81
    chlorobenzene 1986.79
    dimethyl carbonate 1025.62
    n-octane 248.32
    formamide 577.11
    cyclopentanone 4350.29
    2-pentanone 2192.75
    anisole 1413.21
    cyclopentyl methyl ether 3993.76
    gamma-butyrolactone 4830.98
    1-methoxy-2-propanol 1652.5
    pyridine 2140.38
    3-pentanone 1816.17
    furfural 2973.53
    n-dodecane 146.57
    diethylene glycol 1037.8
    diisopropyl ether 1218.25
    tert-amyl alcohol 1864.93
    acetylacetone 2687.93
    n-hexadecane 170.33
    acetophenone 1556.32
    methyl propionate 2246.25
    isopentyl acetate 3500.69
    trichloroethylene 5625.53
    n-nonanol 1035.45
    cyclohexanol 2220.17
    benzyl alcohol 902.83
    2-ethylhexanol 1654.78
    isooctanol 1021.24
    dipropyl ether 1808.04
    1,2-dichlorobenzene 1921.77
    ethyl lactate 863.98
    propylene carbonate 3181.12
    n-methylformamide 1341.1
    2-pentanol 1197.77
    n-pentane 423.42
    1-propoxy-2-propanol 2146.67
    1-methoxy-2-propyl acetate 3232.07
    2-(2-methoxypropoxy) propanol 1588.1
    mesitylene 1128.12
    ε-caprolactone 4506.49
    p-cymene 1027.46
    epichlorohydrin 4437.77
    1,1,1-trichloroethane 4240.86
    2-aminoethanol 590.76
    morpholine-4-carbaldehyde 3568.68
    sulfolane 5218.78
    2,2,4-trimethylpentane 440.73
    2-methyltetrahydrofuran 4598.27
    n-hexyl acetate 3507.35
    isooctane 320.05
    2-(2-butoxyethoxy)ethanol 1977.54
    sec-butyl acetate 1844.36
    tert-butyl acetate 3308.76
    decalin 590.93
    glycerin 564.41
    diglyme 3285.4
    acrylic acid 1374.06
    isopropyl myristate 1252.62
    n-butyric acid 2731.1
    acetyl acetate 2173.18
    di(2-ethylhexyl) phthalate 962.14
    ethyl propionate 1749.37
    nitromethane 2998.91
    1,2-diethoxyethane 1973.87
    benzonitrile 1318.68
    trioctyl phosphate 812.71
    1-bromopropane 2011.0
    gamma-valerolactone 5065.57
    n-decanol 720.93
    triethyl phosphate 1007.73
    4-methyl-2-pentanol 989.38
    propionitrile 1184.41
    vinylene carbonate 2338.29
    1,1,2-trichlorotrifluoroethane 3084.49
    DMS 2146.51
    cumene 839.02
    2-octanol 850.68
    2-hexanone 1685.35
    octyl acetate 1559.35
    limonene 1823.69
    1,2-dimethoxyethane 1884.27
    ethyl orthosilicate 1053.43
    tributyl phosphate 1066.97
    diacetone alcohol 2330.53
    N,N-dimethylaniline 1217.47
    acrylonitrile 1160.61
    aniline 1310.92
    1,3-propanediol 835.71
    bromobenzene 2163.97
    dibromomethane 3119.19
    1,1,2,2-tetrachloroethane 4880.43
    2-methyl-cyclohexyl acetate 2187.36
    tetrabutyl urea 1237.45
    diisobutyl methanol 916.2
    2-phenylethanol 1397.43
    styrene 908.85
    dioctyl adipate 1581.18
    dimethyl sulfate 1694.56
    ethyl butyrate 2031.93
    methyl lactate 1079.25
    butyl lactate 1620.62
    diethyl carbonate 1271.74
    propanediol butyl ether 1373.17
    triethyl orthoformate 1614.94
    p-tert-butyltoluene 1068.95
    methyl 4-tert-butylbenzoate 1928.99
    morpholine 2947.8
    tert-butylamine 1392.99
    n-dodecanol 534.73
    dimethoxymethane 1974.86
    ethylene carbonate 2211.15
    cyrene 1342.28
    2-ethoxyethyl acetate 2303.07
    2-ethylhexyl acetate 2962.63
    1,2,4-trichlorobenzene 2383.53
    4-methylpyridine 2685.25
    dibutyl ether 1676.27
    2,6-dimethyl-4-heptanol 916.2
    DEF 2614.5
    dimethyl isosorbide 3045.6
    tetrachloroethylene 3034.5
    eugenol 1301.33
    triacetin 2589.88
    span 80 1626.06
    1,4-butanediol 362.92
    1,1-dichloroethane 3329.21
    2-methyl-1-pentanol 1021.9
    methyl formate 1163.36
    2-methyl-1-butanol 1434.31
    n-decane 316.72
    butyronitrile 1378.32
    3,7-dimethyl-1-octanol 1336.18
    1-chlorooctane 1236.0
    1-chlorotetradecane 421.56
    n-nonane 331.36
    undecane 206.68
    tert-butylcyclohexane 627.56
    cyclooctane 417.54
    cyclopentanol 2044.02
    tetrahydropyran 3519.12
    tert-amyl methyl ether 2417.74
    2,5,8-trioxanonane 1871.15
    1-hexene 1195.7
    2-isopropoxyethanol 1000.88
    2,2,2-trifluoroethanol 967.23
    methyl butyrate 2210.61

    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