3,5,5-Trimethylhexyl butanoate

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  • Identifiers

    CAS number
    72939-68-5

    Molecular formula
    C13H26O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 87.58%
    Floral 63.38%
    Herbal 61.88%
    Woody 55.66%
    Apple 53.77%
    Green 52.25%
    Rose 46.58%
    Oily 38.88%
    Sweet 37.84%
    Winey 36.14%

     

    Flavor
    Green 74.44%
    Fruity 72.45%
    Sweet 53.62%
    Tropical 45.71%
    Apple 45.61%
    Floral 39.15%
    Banana 38.08%
    Pineapple 37.69%
    Waxy 37.48%
    Fruit 36.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    7.92 (neutral)

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    238°C

    Flash point

    • 95.27 ˚C est.

  • Synonyms

    • 72939-68-5
    • 3,5,5-trimethylhexyl butanoate
    • RefChem:271363
    • BUTANOIC ACID 3,5,5-TRIMETHYLHEXYL ESTER
    • DTXSID40888329
    • HUSIKNOPTGNAOC-UHFFFAOYSA-N
    • 72939-68-5

  • Applications

    3,5,5-Trimethylhexyl butanoate (CAS number: 72939-68-5) is primarily used as a fragrance ingredient in the perfume and cosmetics industries, contributing fruity ester notes to formulations; it is also employed in consumer personal care products as a fragrance component in moisturizers, shampoos, and related items. It may function as a solvent or processing aid in coating, ink, and other industrial formulations, and can act as a plasticizer or additive for certain polymers. The compound is also encountered as an intermediate in the synthesis of related fragrance compounds, with use subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5026.58
    methanol 4658.48
    isopropanol 4710.56
    water 1.08
    ethyl acetate 5166.58
    n-propanol 4125.22
    acetone 5479.82
    n-butanol 4260.95
    acetonitrile 3083.21
    DMF 3955.34
    toluene 1872.02
    isobutanol 4228.22
    1,4-dioxane 4735.1
    methyl acetate 3346.46
    THF 8011.0
    2-butanone 4066.99
    n-pentanol 2612.43
    sec-butanol 4237.92
    n-hexane 1699.46
    ethylene glycol 493.37
    NMP 4046.19
    cyclohexane 1884.26
    DMSO 3019.83
    n-butyl acetate 5663.21
    n-octanol 2209.14
    chloroform 7396.15
    n-propyl acetate 2917.81
    acetic acid 4122.14
    dichloromethane 5682.33
    cyclohexanone 6767.71
    propylene glycol 1253.29
    isopropyl acetate 4280.08
    DMAc 3136.77
    2-ethoxyethanol 2064.77
    isopentanol 4256.46
    n-heptane 992.32
    ethyl formate 2312.32
    1,2-dichloroethane 3971.14
    n-hexanol 5380.6
    2-methoxyethanol 3710.19
    isobutyl acetate 2417.43
    tetrachloromethane 1508.58
    n-pentyl acetate 2817.77
    transcutol 8486.29
    n-heptanol 1925.3
    ethylbenzene 1197.71
    MIBK 3277.24
    2-propoxyethanol 4754.16
    tert-butanol 6745.49
    MTBE 6675.1
    2-butoxyethanol 2368.18
    propionic acid 3191.52
    o-xylene 1377.45
    formic acid 816.07
    diethyl ether 4629.15
    m-xylene 1759.19
    p-xylene 1644.92
    chlorobenzene 2448.45
    dimethyl carbonate 1034.07
    n-octane 386.8
    formamide 752.74
    cyclopentanone 5540.68
    2-pentanone 4327.34
    anisole 1744.96
    cyclopentyl methyl ether 5211.12
    gamma-butyrolactone 5597.5
    1-methoxy-2-propanol 3683.44
    pyridine 2953.36
    3-pentanone 2863.51
    furfural 3402.6
    n-dodecane 245.79
    diethylene glycol 1987.83
    diisopropyl ether 2374.68
    tert-amyl alcohol 5659.99
    acetylacetone 3997.7
    n-hexadecane 283.56
    acetophenone 1652.42
    methyl propionate 2945.19
    isopentyl acetate 5530.81
    trichloroethylene 6959.77
    n-nonanol 1754.37
    cyclohexanol 4867.18
    benzyl alcohol 1324.91
    2-ethylhexanol 3205.75
    isooctanol 1623.41
    dipropyl ether 3055.57
    1,2-dichlorobenzene 2249.7
    ethyl lactate 1034.45
    propylene carbonate 3726.27
    n-methylformamide 1923.54
    2-pentanol 3664.95
    n-pentane 1157.81
    1-propoxy-2-propanol 4077.32
    1-methoxy-2-propyl acetate 4308.75
    2-(2-methoxypropoxy) propanol 1980.48
    mesitylene 1333.08
    ε-caprolactone 5712.54
    p-cymene 1045.97
    epichlorohydrin 5789.75
    1,1,1-trichloroethane 5505.5
    2-aminoethanol 1380.86
    morpholine-4-carbaldehyde 3943.4
    sulfolane 5322.49
    2,2,4-trimethylpentane 670.37
    2-methyltetrahydrofuran 7558.02
    n-hexyl acetate 4761.57
    isooctane 621.67
    2-(2-butoxyethoxy)ethanol 2983.56
    sec-butyl acetate 2514.92
    tert-butyl acetate 4990.97
    decalin 845.25
    glycerin 1173.73
    diglyme 4481.4
    acrylic acid 1912.52
    isopropyl myristate 1525.97
    n-butyric acid 5796.65
    acetyl acetate 3004.77
    di(2-ethylhexyl) phthalate 1022.12
    ethyl propionate 2287.66
    nitromethane 4407.94
    1,2-diethoxyethane 3486.84
    benzonitrile 2039.76
    trioctyl phosphate 918.62
    1-bromopropane 3731.66
    gamma-valerolactone 6310.51
    n-decanol 1205.35
    triethyl phosphate 927.68
    4-methyl-2-pentanol 2436.06
    propionitrile 2692.92
    vinylene carbonate 2755.28
    1,1,2-trichlorotrifluoroethane 3756.42
    DMS 2101.59
    cumene 980.75
    2-octanol 1557.49
    2-hexanone 2969.3
    octyl acetate 1890.74
    limonene 2154.55
    1,2-dimethoxyethane 3848.42
    ethyl orthosilicate 1021.23
    tributyl phosphate 1220.14
    diacetone alcohol 3985.55
    N,N-dimethylaniline 1268.12
    acrylonitrile 2221.67
    aniline 1803.15
    1,3-propanediol 2220.42
    bromobenzene 2665.07
    dibromomethane 4611.79
    1,1,2,2-tetrachloroethane 6063.52
    2-methyl-cyclohexyl acetate 2387.1
    tetrabutyl urea 1364.67
    diisobutyl methanol 1634.24
    2-phenylethanol 2005.81
    styrene 1244.44
    dioctyl adipate 1672.66
    dimethyl sulfate 1400.67
    ethyl butyrate 2881.16
    methyl lactate 1312.11
    butyl lactate 2106.18
    diethyl carbonate 1501.03
    propanediol butyl ether 2485.11
    triethyl orthoformate 1842.25
    p-tert-butyltoluene 1084.56
    methyl 4-tert-butylbenzoate 1847.36
    morpholine 5833.56
    tert-butylamine 4840.3
    n-dodecanol 892.53
    dimethoxymethane 2939.0
    ethylene carbonate 2734.85
    cyrene 1373.9
    2-ethoxyethyl acetate 2817.53
    2-ethylhexyl acetate 4021.29
    1,2,4-trichlorobenzene 2388.29
    4-methylpyridine 3836.38
    dibutyl ether 2968.88
    2,6-dimethyl-4-heptanol 1634.24
    DEF 3833.53
    dimethyl isosorbide 3215.61
    tetrachloroethylene 3645.12
    eugenol 1422.44
    triacetin 2627.71
    span 80 2072.54
    1,4-butanediol 837.81
    1,1-dichloroethane 5231.8
    2-methyl-1-pentanol 2589.12
    methyl formate 1502.87
    2-methyl-1-butanol 3923.97
    n-decane 481.71
    butyronitrile 3831.32
    3,7-dimethyl-1-octanol 2369.1
    1-chlorooctane 1789.36
    1-chlorotetradecane 615.98
    n-nonane 557.33
    undecane 324.67
    tert-butylcyclohexane 920.07
    cyclooctane 698.61
    cyclopentanol 4072.99
    tetrahydropyran 7424.85
    tert-amyl methyl ether 4532.23
    2,5,8-trioxanonane 2619.07
    1-hexene 3276.39
    2-isopropoxyethanol 1931.46
    2,2,2-trifluoroethanol 1098.29
    methyl butyrate 3094.64

    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