1-Hexanol, 3,3,5-trimethyl-, 1-propanoate

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  • Identifiers

    CAS number
    68991-95-7

    Molecular formula
    C12H24O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 84.38%
    Woody 62.98%
    Floral 58.33%
    Herbal 57.84%
    Green 51.99%
    Sweet 48.37%
    Apple 43.19%
    Rose 40.62%
    Oily 38.28%
    Fresh 36.94%

     

    Flavor
    Green 66.46%
    Fruity 52.79%
    Floral 43.66%
    Bitter 42.25%
    Tropical 38.85%
    Sweet 36.87%
    Apple 32.04%
    Waxy 31.61%
    Rose 31.33%
    Oily 30.12%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.4 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    223°C

    Flash point

    • 86.48 ˚C est.

  • Synonyms

    • 3,3,5-Trimethylhexyl propanoate
    • 68991-95-7
    • 1-Hexanol, 3,3,5-trimethyl-, propanoate
    • 1-Hexanol, 3,3,5-trimethyl-, 1-propanoate
    • EINECS 273-659-7
    • DTXSID50887641
    • RefChem:75919
    • DTXCID101026929
    • 3,3,5-Trimethylhexyl propionate
    • XTUTYJWSYRBOJQ-UHFFFAOYSA-N
    • NS00013289
    • 68991-95-7

  • Applications

    1-Hexanol, 3,3,5-trimethyl-, 1-propanoate (CAS 68991-95-7) is commonly used as a fragrance ingredient and fixative in perfumery/fragrance, functioning as an odorant or fixative to prolong aroma. In cosmetics and personal care, it is often considered a fragrance component and can also serve as a mild solvent. In household products, it may contribute to fragrance delivery in cleaners and air fresheners. In industrial manufacturing, it may act as a solvent or processing aid in coatings, inks, and adhesives and as an intermediate in the synthesis of other esters for industrial applications. Owing to its branched long-chain structure, it may be used as a plasticizer for certain polymers or as a precursor in polymer synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7058.39
    methanol 6589.59
    isopropanol 6012.08
    water 2.49
    ethyl acetate 6402.63
    n-propanol 5471.3
    acetone 6200.9
    n-butanol 5693.23
    acetonitrile 3653.07
    DMF 4889.06
    toluene 2215.97
    isobutanol 5132.76
    1,4-dioxane 6164.49
    methyl acetate 3863.08
    THF 9173.42
    2-butanone 4557.9
    n-pentanol 3406.69
    sec-butanol 5335.34
    n-hexane 1836.54
    ethylene glycol 630.9
    NMP 4878.56
    cyclohexane 2150.14
    DMSO 3090.94
    n-butyl acetate 5752.33
    n-octanol 2139.74
    chloroform 8572.22
    n-propyl acetate 3200.65
    acetic acid 5209.27
    dichloromethane 6235.92
    cyclohexanone 7684.62
    propylene glycol 1427.1
    isopropyl acetate 4905.51
    DMAc 3981.32
    2-ethoxyethanol 2788.59
    isopentanol 5583.45
    n-heptane 882.63
    ethyl formate 2822.88
    1,2-dichloroethane 4559.98
    n-hexanol 6343.44
    2-methoxyethanol 4946.63
    isobutyl acetate 2475.66
    tetrachloromethane 1944.56
    n-pentyl acetate 2959.93
    transcutol 9154.65
    n-heptanol 2066.15
    ethylbenzene 1283.64
    MIBK 3490.87
    2-propoxyethanol 5668.51
    tert-butanol 7914.95
    MTBE 8523.24
    2-butoxyethanol 2624.97
    propionic acid 3765.12
    o-xylene 1507.42
    formic acid 1248.18
    diethyl ether 6314.94
    m-xylene 1933.45
    p-xylene 1770.08
    chlorobenzene 2733.2
    dimethyl carbonate 1093.65
    n-octane 303.95
    formamide 1241.44
    cyclopentanone 5847.68
    2-pentanone 5063.81
    anisole 1893.42
    cyclopentyl methyl ether 6311.94
    gamma-butyrolactone 6110.35
    1-methoxy-2-propanol 4294.9
    pyridine 3643.12
    3-pentanone 3264.65
    furfural 3887.8
    n-dodecane 170.16
    diethylene glycol 2333.52
    diisopropyl ether 2780.21
    tert-amyl alcohol 6980.02
    acetylacetone 4122.33
    n-hexadecane 201.2
    acetophenone 1668.95
    methyl propionate 3403.67
    isopentyl acetate 5360.4
    trichloroethylene 7855.0
    n-nonanol 1645.65
    cyclohexanol 6273.85
    benzyl alcohol 1467.72
    2-ethylhexanol 3321.82
    isooctanol 1597.16
    dipropyl ether 3104.11
    1,2-dichlorobenzene 2268.91
    ethyl lactate 998.84
    propylene carbonate 3830.4
    n-methylformamide 2568.03
    2-pentanol 4623.39
    n-pentane 1284.58
    1-propoxy-2-propanol 4459.55
    1-methoxy-2-propyl acetate 4252.04
    2-(2-methoxypropoxy) propanol 1926.5
    mesitylene 1342.97
    ε-caprolactone 6778.46
    p-cymene 974.53
    epichlorohydrin 6749.76
    1,1,1-trichloroethane 6193.33
    2-aminoethanol 1858.57
    morpholine-4-carbaldehyde 4798.27
    sulfolane 5179.36
    2,2,4-trimethylpentane 719.78
    2-methyltetrahydrofuran 9354.87
    n-hexyl acetate 4733.7
    isooctane 579.45
    2-(2-butoxyethoxy)ethanol 2935.28
    sec-butyl acetate 2776.63
    tert-butyl acetate 5308.41
    decalin 866.3
    glycerin 1295.9
    diglyme 4633.81
    acrylic acid 2286.53
    isopropyl myristate 1278.17
    n-butyric acid 7057.63
    acetyl acetate 3249.4
    di(2-ethylhexyl) phthalate 920.39
    ethyl propionate 2506.87
    nitromethane 5346.82
    1,2-diethoxyethane 3872.93
    benzonitrile 2201.59
    trioctyl phosphate 781.69
    1-bromopropane 4116.1
    gamma-valerolactone 7412.91
    n-decanol 1064.3
    triethyl phosphate 894.37
    4-methyl-2-pentanol 2636.54
    propionitrile 3120.31
    vinylene carbonate 2922.13
    1,1,2-trichlorotrifluoroethane 4361.51
    DMS 2090.11
    cumene 976.44
    2-octanol 1555.75
    2-hexanone 3310.5
    octyl acetate 1613.86
    limonene 2016.91
    1,2-dimethoxyethane 4643.96
    ethyl orthosilicate 1022.62
    tributyl phosphate 1064.89
    diacetone alcohol 4199.59
    N,N-dimethylaniline 1322.92
    acrylonitrile 2589.7
    aniline 2278.12
    1,3-propanediol 2995.77
    bromobenzene 2860.88
    dibromomethane 5058.16
    1,1,2,2-tetrachloroethane 6641.44
    2-methyl-cyclohexyl acetate 2241.3
    tetrabutyl urea 1153.61
    diisobutyl methanol 1460.68
    2-phenylethanol 2100.08
    styrene 1373.98
    dioctyl adipate 1458.57
    dimethyl sulfate 1454.7
    ethyl butyrate 2783.54
    methyl lactate 1335.46
    butyl lactate 1980.06
    diethyl carbonate 1476.04
    propanediol butyl ether 2329.72
    triethyl orthoformate 1848.7
    p-tert-butyltoluene 985.75
    methyl 4-tert-butylbenzoate 1688.58
    morpholine 8336.53
    tert-butylamine 5710.26
    n-dodecanol 745.24
    dimethoxymethane 3356.25
    ethylene carbonate 3007.84
    cyrene 1392.38
    2-ethoxyethyl acetate 3026.96
    2-ethylhexyl acetate 3994.69
    1,2,4-trichlorobenzene 2546.43
    4-methylpyridine 4807.03
    dibutyl ether 2783.56
    2,6-dimethyl-4-heptanol 1460.68
    DEF 5040.69
    dimethyl isosorbide 2982.16
    tetrachloroethylene 4403.38
    eugenol 1297.62
    triacetin 2305.04
    span 80 1894.12
    1,4-butanediol 1047.03
    1,1-dichloroethane 5929.91
    2-methyl-1-pentanol 3230.06
    methyl formate 1934.18
    2-methyl-1-butanol 5155.42
    n-decane 381.71
    butyronitrile 4668.95
    3,7-dimethyl-1-octanol 2088.06
    1-chlorooctane 1586.35
    1-chlorotetradecane 489.63
    n-nonane 425.29
    undecane 239.92
    tert-butylcyclohexane 868.42
    cyclooctane 694.73
    cyclopentanol 5038.15
    tetrahydropyran 9703.05
    tert-amyl methyl ether 5591.27
    2,5,8-trioxanonane 2471.94
    1-hexene 3773.82
    2-isopropoxyethanol 2330.89
    2,2,2-trifluoroethanol 1500.29
    methyl butyrate 3406.43

    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