Propanoic acid, 2-methyl-, 3,5,5-trimethylhexyl ester

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  • Identifiers

    CAS number
    67785-66-4

    Molecular formula
    C13H26O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 80.5%
    Floral 65.64%
    Woody 59.62%
    Herbal 57.01%
    Green 52.95%
    Rose 44.98%
    Apple 42.59%
    Sweet 40.11%
    Oily 39.16%
    Spicy 34.73%

     

    Flavor
    Green 71.61%
    Fruity 63.17%
    Floral 49.12%
    Tropical 44.47%
    Sweet 39.43%
    Waxy 37.45%
    Apple 34.69%
    Oily 32.18%
    Rose 30.66%
    Citrus 29.67%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    8.39 (weak base)

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    232°C

    Flash point

    • 87.2 ˚C est.

  • Synonyms

    • 3,5,5-Trimethylhexyl isobutyrate
    • 67785-66-4
    • Propanoic acid, 2-methyl-, 3,5,5-trimethylhexyl ester
    • DTXSID70886878
    • RefChem:176339
    • DTXCID501026195
    • 3,5,5-trimethylhexyl 2-methylpropanoate
    • SCHEMBL3289278
    • YQQKBMWPUKVLIF-UHFFFAOYSA-N
    • 67785-66-4

  • Applications

    Propanoic acid, 2-methyl-, 3,5,5-trimethylhexyl ester (CAS 67785-66-4) is used in fragrance formulations as a long-chain, branched ester that acts as a fragrance ingredient and fixative; it may also serve as a cosmetic fragrance component and as a solvent or carrier in perfume and flavor systems; it can function as a plasticizer in specialty coatings and adhesives; and it is commonly evaluated as an intermediate in fragrance synthesis or in household product formulations where lipophilic esters contribute to performance, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5014.46
    methanol 4187.66
    isopropanol 5118.3
    water 2.7
    ethyl acetate 6131.72
    n-propanol 4442.01
    acetone 5341.45
    n-butanol 4800.53
    acetonitrile 3192.17
    DMF 4484.85
    toluene 2434.27
    isobutanol 4859.77
    1,4-dioxane 5352.97
    methyl acetate 4288.57
    THF 7721.79
    2-butanone 4484.67
    n-pentanol 3107.17
    sec-butanol 4953.62
    n-hexane 2409.41
    ethylene glycol 565.43
    NMP 4471.01
    cyclohexane 2443.69
    DMSO 2643.53
    n-butyl acetate 6369.86
    n-octanol 2688.12
    chloroform 8818.18
    n-propyl acetate 3664.7
    acetic acid 4534.2
    dichloromethane 6329.21
    cyclohexanone 6860.68
    propylene glycol 1260.3
    isopropyl acetate 5401.63
    DMAc 4449.42
    2-ethoxyethanol 2847.72
    isopentanol 5225.93
    n-heptane 1289.11
    ethyl formate 2691.61
    1,2-dichloroethane 4638.22
    n-hexanol 5931.76
    2-methoxyethanol 4486.56
    isobutyl acetate 3149.85
    tetrachloromethane 2376.3
    n-pentyl acetate 3447.37
    transcutol 9158.87
    n-heptanol 2469.55
    ethylbenzene 1706.1
    MIBK 3988.92
    2-propoxyethanol 5555.89
    tert-butanol 7830.05
    MTBE 9063.73
    2-butoxyethanol 3244.95
    propionic acid 3576.75
    o-xylene 1968.8
    formic acid 1064.46
    diethyl ether 5800.04
    m-xylene 2343.23
    p-xylene 2425.01
    chlorobenzene 2724.36
    dimethyl carbonate 1267.7
    n-octane 541.57
    formamide 1062.17
    cyclopentanone 5391.34
    2-pentanone 4958.66
    anisole 2275.88
    cyclopentyl methyl ether 6294.75
    gamma-butyrolactone 5360.51
    1-methoxy-2-propanol 4302.6
    pyridine 3205.92
    3-pentanone 3499.14
    furfural 3713.63
    n-dodecane 301.74
    diethylene glycol 2362.49
    diisopropyl ether 3568.74
    tert-amyl alcohol 6951.48
    acetylacetone 4416.84
    n-hexadecane 343.5
    acetophenone 2093.12
    methyl propionate 3499.49
    isopentyl acetate 6722.79
    trichloroethylene 8174.35
    n-nonanol 2123.97
    cyclohexanol 5508.53
    benzyl alcohol 1602.42
    2-ethylhexanol 3982.89
    isooctanol 2151.92
    dipropyl ether 3820.24
    1,2-dichlorobenzene 2545.64
    ethyl lactate 1284.19
    propylene carbonate 3965.04
    n-methylformamide 2379.68
    2-pentanol 4594.56
    n-pentane 1651.44
    1-propoxy-2-propanol 4950.98
    1-methoxy-2-propyl acetate 5050.25
    2-(2-methoxypropoxy) propanol 2262.25
    mesitylene 1788.23
    ε-caprolactone 6263.57
    p-cymene 1418.06
    epichlorohydrin 6267.98
    1,1,1-trichloroethane 7379.18
    2-aminoethanol 1572.64
    morpholine-4-carbaldehyde 4667.55
    sulfolane 4984.14
    2,2,4-trimethylpentane 1077.75
    2-methyltetrahydrofuran 8037.81
    n-hexyl acetate 5586.03
    isooctane 924.14
    2-(2-butoxyethoxy)ethanol 3415.55
    sec-butyl acetate 3476.44
    tert-butyl acetate 6306.99
    decalin 1281.01
    glycerin 1236.67
    diglyme 5480.16
    acrylic acid 2247.7
    isopropyl myristate 1733.7
    n-butyric acid 6314.5
    acetyl acetate 3605.96
    di(2-ethylhexyl) phthalate 1155.7
    ethyl propionate 2923.07
    nitromethane 5176.85
    1,2-diethoxyethane 4303.21
    benzonitrile 2289.4
    trioctyl phosphate 1060.43
    1-bromopropane 4530.13
    gamma-valerolactone 6670.78
    n-decanol 1405.64
    triethyl phosphate 1212.61
    4-methyl-2-pentanol 3146.46
    propionitrile 2955.54
    vinylene carbonate 2988.65
    1,1,2-trichlorotrifluoroethane 4494.02
    DMS 2619.06
    cumene 1391.3
    2-octanol 1933.67
    2-hexanone 3471.16
    octyl acetate 2156.56
    limonene 2671.79
    1,2-dimethoxyethane 4817.46
    ethyl orthosilicate 1445.35
    tributyl phosphate 1442.82
    diacetone alcohol 4801.56
    N,N-dimethylaniline 1759.08
    acrylonitrile 2497.68
    aniline 2244.95
    1,3-propanediol 2612.65
    bromobenzene 2986.8
    dibromomethane 5086.61
    1,1,2,2-tetrachloroethane 7301.91
    2-methyl-cyclohexyl acetate 2911.27
    tetrabutyl urea 1500.83
    diisobutyl methanol 2048.83
    2-phenylethanol 2265.22
    styrene 1679.09
    dioctyl adipate 1871.8
    dimethyl sulfate 1632.75
    ethyl butyrate 3456.38
    methyl lactate 1530.66
    butyl lactate 2542.66
    diethyl carbonate 1932.87
    propanediol butyl ether 2842.59
    triethyl orthoformate 2425.74
    p-tert-butyltoluene 1469.71
    methyl 4-tert-butylbenzoate 2282.53
    morpholine 6451.68
    tert-butylamine 5934.63
    n-dodecanol 1005.87
    dimethoxymethane 3379.62
    ethylene carbonate 3078.27
    cyrene 1551.49
    2-ethoxyethyl acetate 3461.13
    2-ethylhexyl acetate 5073.83
    1,2,4-trichlorobenzene 2804.12
    4-methylpyridine 4422.77
    dibutyl ether 3592.52
    2,6-dimethyl-4-heptanol 2048.83
    DEF 4912.92
    dimethyl isosorbide 3439.1
    tetrachloroethylene 4823.09
    eugenol 1703.77
    triacetin 2840.9
    span 80 2237.22
    1,4-butanediol 1075.95
    1,1-dichloroethane 6467.71
    2-methyl-1-pentanol 3293.2
    methyl formate 1879.38
    2-methyl-1-butanol 4924.58
    n-decane 621.78
    butyronitrile 4154.08
    3,7-dimethyl-1-octanol 2813.46
    1-chlorooctane 2170.21
    1-chlorotetradecane 729.53
    n-nonane 699.65
    undecane 410.96
    tert-butylcyclohexane 1406.92
    cyclooctane 997.03
    cyclopentanol 4208.94
    tetrahydropyran 7539.87
    tert-amyl methyl ether 6574.28
    2,5,8-trioxanonane 2933.19
    1-hexene 4121.09
    2-isopropoxyethanol 2575.42
    2,2,2-trifluoroethanol 1490.55
    methyl butyrate 3868.93

    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