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

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  • Identifiers

    CAS number
    59231-35-5

    Molecular formula
    C19H38O2

    SMILES
    CC(C)CCCCCCCOC(=O)CC(C)CC(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 63.61%
    Woody 59.05%
    Herbal 46.54%
    Rose 45.55%
    Oily 45.35%
    Fruity 44.32%
    Waxy 43.12%
    Green 41.62%
    Dry 30.13%
    Balsamic 29.72%

     

    Flavor
    Floral 46.06%
    Green 42.11%
    Oily 41.84%
    Waxy 38.44%
    Mild 34.36%
    Fruity 27.74%
    Lily 26.66%
    Herbal 25.32%
    Geranium 25.07%
    Rose 24.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    7.45 (neutral)

    Molecular weight
    298.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    322°C

    Flash point

    • 140.87 ˚C est.

  • Synonyms

    • 59231-35-5
    • DTXSID10866750
    • RefChem:146219
    • DTXCID10815006
    • HEXANOIC ACID, 3,5,5-TRIMETHYL-, ISODECYL ESTER
    • Isodecyl 3,5,5-trimethylhexanoate
    • 8-methylnonyl 3,5,5-trimethylhexanoate
    • SCHEMBL957367
    • DB-243607
    • 3,5,5-trimethylhexanoic acid-isodecyl ester
    • NS00013773
    • 59231-35-5

  • Applications

    Hexanoic acid, 3,5,5-trimethyl-, isodecyl ester (CAS 59231-35-5) is widely used as a fragrance fixative in perfumery to prolong and stabilize scent notes. In cosmetics and personal care, it acts as an emollient and solvent for fragrance ingredients and actives, improving skin feel and formulation stability. In household products, it serves as a fragrance solvent and carrier in cleaners, detergents, and air fresheners. In coatings/inks and plastics formulations it can function as a processing aid or plasticizer, aiding formulability and handling. In industrial manufacturing, it may be used as a solvent or intermediate in ester syntheses, contributing to formulation flexibility and ingredient blending.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5472.48
    methanol 4078.59
    isopropanol 4760.31
    water 0.52
    ethyl acetate 8638.05
    n-propanol 4774.59
    acetone 7007.4
    n-butanol 5186.18
    acetonitrile 2703.91
    DMF 5399.55
    toluene 3261.45
    isobutanol 4593.85
    1,4-dioxane 6311.15
    methyl acetate 4574.06
    THF 12809.11
    2-butanone 6144.73
    n-pentanol 3166.35
    sec-butanol 4736.82
    n-hexane 1640.19
    ethylene glycol 252.0
    NMP 6806.0
    cyclohexane 2800.29
    DMSO 3709.53
    n-butyl acetate 7437.36
    n-octanol 2266.12
    chloroform 10298.81
    n-propyl acetate 5530.02
    acetic acid 4149.7
    dichloromethane 9195.73
    cyclohexanone 11475.98
    propylene glycol 800.77
    isopropyl acetate 7625.98
    DMAc 5514.52
    2-ethoxyethanol 2994.93
    isopentanol 5532.83
    n-heptane 1112.68
    ethyl formate 3118.29
    1,2-dichloroethane 6924.83
    n-hexanol 4178.06
    2-methoxyethanol 4751.61
    isobutyl acetate 4458.27
    tetrachloromethane 2164.73
    n-pentyl acetate 5232.88
    transcutol 13056.98
    n-heptanol 2250.06
    ethylbenzene 1862.05
    MIBK 5778.07
    2-propoxyethanol 5024.88
    tert-butanol 6140.6
    MTBE 9208.15
    2-butoxyethanol 3456.9
    propionic acid 3279.88
    o-xylene 2251.31
    formic acid 631.08
    diethyl ether 7222.86
    m-xylene 2699.82
    p-xylene 2659.34
    chlorobenzene 3778.72
    dimethyl carbonate 1462.81
    n-octane 426.15
    formamide 885.03
    cyclopentanone 8664.77
    2-pentanone 7403.83
    anisole 2749.39
    cyclopentyl methyl ether 9091.72
    gamma-butyrolactone 8275.29
    1-methoxy-2-propanol 4732.11
    pyridine 5086.02
    3-pentanone 4757.78
    furfural 4684.9
    n-dodecane 214.92
    diethylene glycol 1840.88
    diisopropyl ether 3810.04
    tert-amyl alcohol 6161.68
    acetylacetone 6640.63
    n-hexadecane 260.74
    acetophenone 2699.14
    methyl propionate 4930.23
    isopentyl acetate 8012.1
    trichloroethylene 11192.7
    n-nonanol 1966.37
    cyclohexanol 6520.21
    benzyl alcohol 1773.29
    2-ethylhexanol 3393.31
    isooctanol 2080.49
    dipropyl ether 4450.56
    1,2-dichlorobenzene 3148.02
    ethyl lactate 1515.04
    propylene carbonate 5164.73
    n-methylformamide 2445.75
    2-pentanol 4539.51
    n-pentane 1240.75
    1-propoxy-2-propanol 4941.16
    1-methoxy-2-propyl acetate 6083.51
    2-(2-methoxypropoxy) propanol 2556.68
    mesitylene 1937.26
    ε-caprolactone 10154.75
    p-cymene 1531.54
    epichlorohydrin 9690.6
    1,1,1-trichloroethane 8501.2
    2-aminoethanol 1132.59
    morpholine-4-carbaldehyde 6135.06
    sulfolane 7848.32
    2,2,4-trimethylpentane 929.55
    2-methyltetrahydrofuran 12104.71
    n-hexyl acetate 7236.59
    isooctane 708.95
    2-(2-butoxyethoxy)ethanol 3915.78
    sec-butyl acetate 5073.33
    tert-butyl acetate 8650.41
    decalin 1177.62
    glycerin 803.59
    diglyme 7399.07
    acrylic acid 1762.47
    isopropyl myristate 2171.26
    n-butyric acid 7621.3
    acetyl acetate 4266.44
    di(2-ethylhexyl) phthalate 1411.51
    ethyl propionate 4520.03
    nitromethane 5218.94
    1,2-diethoxyethane 5690.31
    benzonitrile 2621.21
    trioctyl phosphate 1203.61
    1-bromopropane 5617.47
    gamma-valerolactone 11241.77
    n-decanol 1279.53
    triethyl phosphate 1584.62
    4-methyl-2-pentanol 3119.14
    propionitrile 2801.63
    vinylene carbonate 3460.27
    1,1,2-trichlorotrifluoroethane 4860.62
    DMS 3217.39
    cumene 1470.33
    2-octanol 1804.08
    2-hexanone 4972.96
    octyl acetate 2679.57
    limonene 3264.94
    1,2-dimethoxyethane 5377.6
    ethyl orthosilicate 1766.49
    tributyl phosphate 1620.97
    diacetone alcohol 5756.78
    N,N-dimethylaniline 1960.7
    acrylonitrile 2276.25
    aniline 2700.04
    1,3-propanediol 2313.44
    bromobenzene 4184.43
    dibromomethane 6840.72
    1,1,2,2-tetrachloroethane 9589.43
    2-methyl-cyclohexyl acetate 3815.59
    tetrabutyl urea 1936.38
    diisobutyl methanol 1941.93
    2-phenylethanol 2282.47
    styrene 1925.16
    dioctyl adipate 2574.51
    dimethyl sulfate 2014.91
    ethyl butyrate 4736.44
    methyl lactate 1680.75
    butyl lactate 3125.09
    diethyl carbonate 2346.68
    propanediol butyl ether 2703.89
    triethyl orthoformate 3287.56
    p-tert-butyltoluene 1475.23
    methyl 4-tert-butylbenzoate 2809.07
    morpholine 9200.15
    tert-butylamine 4775.31
    n-dodecanol 903.21
    dimethoxymethane 4561.03
    ethylene carbonate 3892.86
    cyrene 1868.38
    2-ethoxyethyl acetate 5191.47
    2-ethylhexyl acetate 6209.22
    1,2,4-trichlorobenzene 3736.46
    4-methylpyridine 6282.72
    dibutyl ether 4290.35
    2,6-dimethyl-4-heptanol 1941.93
    DEF 7136.08
    dimethyl isosorbide 4406.17
    tetrachloroethylene 6072.31
    eugenol 1958.72
    triacetin 4429.12
    span 80 2641.48
    1,4-butanediol 819.75
    1,1-dichloroethane 8070.17
    2-methyl-1-pentanol 3522.92
    methyl formate 1727.96
    2-methyl-1-butanol 4836.1
    n-decane 506.74
    butyronitrile 4332.24
    3,7-dimethyl-1-octanol 2667.7
    1-chlorooctane 2368.62
    1-chlorotetradecane 675.39
    n-nonane 548.94
    undecane 308.92
    tert-butylcyclohexane 1096.0
    cyclooctane 945.08
    cyclopentanol 4750.94
    tetrahydropyran 12390.29
    tert-amyl methyl ether 6686.87
    2,5,8-trioxanonane 3676.23
    1-hexene 3836.39
    2-isopropoxyethanol 2935.88
    2,2,2-trifluoroethanol 1068.13
    methyl butyrate 5992.48

    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