Hexanoic acid, 3,5,5-trimethylhexyl ester

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  • Identifiers

    CAS number
    73019-16-6

    Molecular formula
    C15H30O2

    SMILES
    CCCCCC(=O)OCCC(C)CC(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 79.09%
    Herbal 61.73%
    Floral 55.45%
    Oily 52.42%
    Green 51.75%
    Apple 47.85%
    Woody 43.85%
    Winey 42.96%
    Rose 42.59%
    Sweet 35.41%

     

    Flavor
    Green 68.71%
    Fruity 59.15%
    Floral 47.53%
    Waxy 40.89%
    Sweet 39.64%
    Oily 39.37%
    Tropical 39.01%
    Herbal 35.53%
    Rose 33.67%
    Apple 31.39%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    7.74 (neutral)

    Molecular weight
    242.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    275°C

    Flash point

    • 113.82 ˚C est.

  • Synonyms

    • Hexanoic acid, 3,5,5-trimethylhexyl ester
    • 73019-16-6
    • DTXSID60888361
    • RefChem:146222
    • DTXCID601027641
    • 3,5,5-Trimethylhexyl hexanoate
    • SCHEMBL28374637
    • WZMVJDFJGFHBEJ-UHFFFAOYSA-N
    • 73019-16-6

  • Applications

    Hexanoic acid, 3,5,5-trimethylhexyl ester (CAS 73019-16-6) is used across several real-world applications, including as a fragrance ingredient and fixative in perfumes and cosmetics; as a solvent or fragrance carrier in personal care products; as a solvent and carrier for fragrances in household cleaners and air fresheners; as a plasticizer or processing aid in coatings, paints, and inks to improve flexibility and handling; and as an industrial synthesis intermediate in chemical manufacturing or as a polymer formulation component.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5667.84
    methanol 4955.7
    isopropanol 4979.59
    water 0.52
    ethyl acetate 6998.23
    n-propanol 4336.45
    acetone 6389.15
    n-butanol 4502.65
    acetonitrile 3033.54
    DMF 4508.92
    toluene 2134.09
    isobutanol 4187.82
    1,4-dioxane 5279.78
    methyl acetate 3939.72
    THF 9755.31
    2-butanone 4949.28
    n-pentanol 2580.75
    sec-butanol 4098.57
    n-hexane 1328.57
    ethylene glycol 412.6
    NMP 4470.38
    cyclohexane 1788.8
    DMSO 3527.76
    n-butyl acetate 6438.98
    n-octanol 1934.3
    chloroform 7731.31
    n-propyl acetate 3623.23
    acetic acid 3931.12
    dichloromethane 6882.42
    cyclohexanone 7408.44
    propylene glycol 1018.73
    isopropyl acetate 5776.85
    DMAc 3742.18
    2-ethoxyethanol 2512.59
    isopentanol 4594.43
    n-heptane 806.5
    ethyl formate 2586.14
    1,2-dichloroethane 5000.75
    n-hexanol 4324.02
    2-methoxyethanol 4443.34
    isobutyl acetate 2945.68
    tetrachloromethane 1424.5
    n-pentyl acetate 3324.37
    transcutol 11182.77
    n-heptanol 1761.89
    ethylbenzene 1256.1
    MIBK 4064.61
    2-propoxyethanol 4894.9
    tert-butanol 6426.9
    MTBE 7452.68
    2-butoxyethanol 2637.34
    propionic acid 2967.22
    o-xylene 1464.44
    formic acid 721.96
    diethyl ether 5699.11
    m-xylene 1895.47
    p-xylene 1759.97
    chlorobenzene 2740.35
    dimethyl carbonate 1163.62
    n-octane 317.15
    formamide 837.57
    cyclopentanone 6267.13
    2-pentanone 5413.45
    anisole 2006.71
    cyclopentyl methyl ether 6261.63
    gamma-butyrolactone 6446.23
    1-methoxy-2-propanol 4365.87
    pyridine 3537.26
    3-pentanone 3382.34
    furfural 3789.96
    n-dodecane 204.65
    diethylene glycol 2064.08
    diisopropyl ether 2665.77
    tert-amyl alcohol 5348.23
    acetylacetone 5190.68
    n-hexadecane 237.48
    acetophenone 1850.82
    methyl propionate 3760.5
    isopentyl acetate 6380.23
    trichloroethylene 8208.43
    n-nonanol 1609.72
    cyclohexanol 4774.35
    benzyl alcohol 1403.77
    2-ethylhexanol 2890.04
    isooctanol 1547.45
    dipropyl ether 3250.27
    1,2-dichlorobenzene 2451.67
    ethyl lactate 1138.83
    propylene carbonate 4112.09
    n-methylformamide 2180.41
    2-pentanol 3741.64
    n-pentane 925.71
    1-propoxy-2-propanol 4398.39
    1-methoxy-2-propyl acetate 5121.56
    2-(2-methoxypropoxy) propanol 2238.44
    mesitylene 1379.02
    ε-caprolactone 6689.84
    p-cymene 1077.96
    epichlorohydrin 7512.37
    1,1,1-trichloroethane 5984.8
    2-aminoethanol 1262.63
    morpholine-4-carbaldehyde 4493.86
    sulfolane 5837.39
    2,2,4-trimethylpentane 617.48
    2-methyltetrahydrofuran 9029.76
    n-hexyl acetate 5250.95
    isooctane 544.07
    2-(2-butoxyethoxy)ethanol 3440.72
    sec-butyl acetate 3242.66
    tert-butyl acetate 6135.81
    decalin 795.46
    glycerin 999.31
    diglyme 5567.92
    acrylic acid 1661.58
    isopropyl myristate 1601.11
    n-butyric acid 6420.45
    acetyl acetate 3715.16
    di(2-ethylhexyl) phthalate 1089.68
    ethyl propionate 3000.39
    nitromethane 4846.26
    1,2-diethoxyethane 4516.49
    benzonitrile 2188.12
    trioctyl phosphate 943.52
    1-bromopropane 4128.77
    gamma-valerolactone 7591.81
    n-decanol 1099.05
    triethyl phosphate 1064.94
    4-methyl-2-pentanol 2504.47
    propionitrile 2690.4
    vinylene carbonate 2893.49
    1,1,2-trichlorotrifluoroethane 3994.02
    DMS 2488.09
    cumene 979.4
    2-octanol 1389.05
    2-hexanone 3417.43
    octyl acetate 1976.03
    limonene 2213.52
    1,2-dimethoxyethane 4487.88
    ethyl orthosilicate 1176.76
    tributyl phosphate 1281.73
    diacetone alcohol 4483.64
    N,N-dimethylaniline 1412.26
    acrylonitrile 2263.5
    aniline 1956.7
    1,3-propanediol 2291.35
    bromobenzene 3036.91
    dibromomethane 5144.29
    1,1,2,2-tetrachloroethane 6883.93
    2-methyl-cyclohexyl acetate 2720.87
    tetrabutyl urea 1437.56
    diisobutyl methanol 1602.1
    2-phenylethanol 1956.98
    styrene 1384.28
    dioctyl adipate 1858.44
    dimethyl sulfate 1544.17
    ethyl butyrate 3503.46
    methyl lactate 1399.97
    butyl lactate 2253.79
    diethyl carbonate 1783.86
    propanediol butyl ether 2572.11
    triethyl orthoformate 2230.7
    p-tert-butyltoluene 1101.65
    methyl 4-tert-butylbenzoate 2022.49
    morpholine 7131.08
    tert-butylamine 4471.61
    n-dodecanol 813.33
    dimethoxymethane 3753.9
    ethylene carbonate 3064.77
    cyrene 1466.69
    2-ethoxyethyl acetate 3646.01
    2-ethylhexyl acetate 4733.91
    1,2,4-trichlorobenzene 2727.98
    4-methylpyridine 4476.95
    dibutyl ether 3236.95
    2,6-dimethyl-4-heptanol 1602.1
    DEF 4787.15
    dimethyl isosorbide 3616.05
    tetrachloroethylene 4132.98
    eugenol 1543.27
    triacetin 2988.59
    span 80 2191.95
    1,4-butanediol 802.41
    1,1-dichloroethane 6096.03
    2-methyl-1-pentanol 2744.7
    methyl formate 1577.61
    2-methyl-1-butanol 3939.81
    n-decane 398.42
    butyronitrile 4090.85
    3,7-dimethyl-1-octanol 2229.41
    1-chlorooctane 1693.78
    1-chlorotetradecane 576.63
    n-nonane 435.91
    undecane 272.45
    tert-butylcyclohexane 801.4
    cyclooctane 598.63
    cyclopentanol 3853.28
    tetrahydropyran 8813.84
    tert-amyl methyl ether 4874.6
    2,5,8-trioxanonane 3101.33
    1-hexene 3027.69
    2-isopropoxyethanol 2256.36
    2,2,2-trifluoroethanol 988.15
    methyl butyrate 3983.88

    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