Isopropyl 3,5,5-trimethylhexanoate

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  • Identifiers

    CAS number
    53451-16-4

    Molecular formula
    C12H24O2

    SMILES
    CC(C)OC(=O)CC(C)CC(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 75.74%
    Herbal 57.67%
    Green 54.31%
    Floral 48.11%
    Apple 46.28%
    Woody 42.54%
    Oily 34.05%
    Winey 33.55%
    Rose 29.19%
    Spicy 28.08%

     

    Flavor
    Green 68.03%
    Fruity 60.51%
    Tropical 39.25%
    Sweet 35.72%
    Herbal 35.38%
    Pineapple 31.68%
    Apple 30.19%
    Banana 28.87%
    Floral 28.32%
    Citrus 26.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.59 (neutral)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    211°C

    Flash point

    • 78.27 ˚C est.

  • Synonyms

    • Isopropyl 3,5,5-trimethylhexanoate
    • 53451-16-4
    • propan-2-yl 3,5,5-trimethylhexanoate
    • EINECS 258-563-5
    • SCHEMBL11326360
    • DTXSID90968140
    • AKOS017417077
    • DB-243611
    • NS00058544
    • Hexanoic acid, 3,5,5-trimethyl-, isopropyl ester
    • 53451-16-4

  • Applications

    Isopropyl 3,5,5-trimethylhexanoate (CAS 53451-16-4) is principally used as a fragrance ester and fixative in perfumery, contributing to scent longevity and balance. It is commonly employed as a solvent and carrier for fragrance components in cosmetics and personal care formulations, enabling consistent fragrance release in lotions, creams, and shower products. In household products, it serves as a fragrance solvent and performance additive in cleaners, air fresheners, and laundry products to impart stable aromatics. It can function as a processing solvent or co-solvent in coatings and inks, aiding formulation of paints, varnishes, and printing inks. In industrial manufacturing, it may be synthesized or used as an intermediate for specialty esters and fragrance compounds, supporting scent-oriented product development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1589.49
    methanol 1875.99
    isopropanol 1335.73
    water 5.88
    ethyl acetate 1695.05
    n-propanol 1367.09
    acetone 1649.46
    n-butanol 1377.63
    acetonitrile 1008.87
    DMF 1872.28
    toluene 906.87
    isobutanol 1289.03
    1,4-dioxane 2323.16
    methyl acetate 1454.91
    THF 4022.07
    2-butanone 1324.37
    n-pentanol 874.63
    sec-butanol 1379.59
    n-hexane 757.64
    ethylene glycol 338.77
    NMP 3304.09
    cyclohexane 997.58
    DMSO 1155.74
    n-butyl acetate 2066.91
    n-octanol 1189.27
    chloroform 3999.2
    n-propyl acetate 1017.36
    acetic acid 2413.2
    dichloromethane 2783.47
    cyclohexanone 2879.9
    propylene glycol 696.99
    isopropyl acetate 1338.58
    DMAc 1970.45
    2-ethoxyethanol 742.21
    isopentanol 1341.23
    n-heptane 648.4
    ethyl formate 1048.09
    1,2-dichloroethane 1626.96
    n-hexanol 2654.61
    2-methoxyethanol 1506.37
    isobutyl acetate 875.66
    tetrachloromethane 789.59
    n-pentyl acetate 1211.64
    transcutol 3253.21
    n-heptanol 950.06
    ethylbenzene 626.47
    MIBK 1096.63
    2-propoxyethanol 2208.34
    tert-butanol 2089.7
    MTBE 1944.06
    2-butoxyethanol 1028.6
    propionic acid 1650.21
    o-xylene 751.1
    formic acid 660.77
    diethyl ether 1340.76
    m-xylene 871.87
    p-xylene 833.09
    chlorobenzene 1205.17
    dimethyl carbonate 603.89
    n-octane 226.49
    formamide 483.14
    cyclopentanone 2655.87
    2-pentanone 1324.78
    anisole 859.39
    cyclopentyl methyl ether 2475.25
    gamma-butyrolactone 3136.41
    1-methoxy-2-propanol 1396.12
    pyridine 1447.81
    3-pentanone 1049.52
    furfural 2130.13
    n-dodecane 160.97
    diethylene glycol 1123.52
    diisopropyl ether 772.51
    tert-amyl alcohol 1914.86
    acetylacetone 1546.07
    n-hexadecane 182.74
    acetophenone 871.18
    methyl propionate 1306.91
    isopentyl acetate 2036.04
    trichloroethylene 3272.92
    n-nonanol 941.79
    cyclohexanol 2148.44
    benzyl alcohol 690.58
    2-ethylhexanol 1635.7
    isooctanol 755.27
    dipropyl ether 1261.27
    1,2-dichlorobenzene 1181.72
    ethyl lactate 548.21
    propylene carbonate 2277.79
    n-methylformamide 933.45
    2-pentanol 1139.99
    n-pentane 489.53
    1-propoxy-2-propanol 1782.39
    1-methoxy-2-propyl acetate 1856.03
    2-(2-methoxypropoxy) propanol 1150.73
    mesitylene 648.8
    ε-caprolactone 2888.59
    p-cymene 644.83
    epichlorohydrin 2619.38
    1,1,1-trichloroethane 2336.21
    2-aminoethanol 731.68
    morpholine-4-carbaldehyde 2485.15
    sulfolane 3098.79
    2,2,4-trimethylpentane 339.14
    2-methyltetrahydrofuran 3377.17
    n-hexyl acetate 2231.38
    isooctane 273.18
    2-(2-butoxyethoxy)ethanol 1440.64
    sec-butyl acetate 870.59
    tert-butyl acetate 1711.08
    decalin 479.46
    glycerin 734.23
    diglyme 1933.93
    acrylic acid 1241.99
    isopropyl myristate 803.77
    n-butyric acid 2248.18
    acetyl acetate 1392.32
    di(2-ethylhexyl) phthalate 685.01
    ethyl propionate 941.42
    nitromethane 2106.54
    1,2-diethoxyethane 1216.55
    benzonitrile 1025.84
    trioctyl phosphate 565.59
    1-bromopropane 1351.85
    gamma-valerolactone 3319.95
    n-decanol 679.43
    triethyl phosphate 597.37
    4-methyl-2-pentanol 829.26
    propionitrile 913.69
    vinylene carbonate 1747.58
    1,1,2-trichlorotrifluoroethane 2070.82
    DMS 1256.94
    cumene 520.92
    2-octanol 751.89
    2-hexanone 998.1
    octyl acetate 1049.51
    limonene 1224.22
    1,2-dimethoxyethane 1455.04
    ethyl orthosilicate 610.15
    tributyl phosphate 740.75
    diacetone alcohol 1546.33
    N,N-dimethylaniline 689.76
    acrylonitrile 903.59
    aniline 924.05
    1,3-propanediol 970.99
    bromobenzene 1303.12
    dibromomethane 2134.04
    1,1,2,2-tetrachloroethane 2872.64
    2-methyl-cyclohexyl acetate 1253.39
    tetrabutyl urea 845.33
    diisobutyl methanol 775.97
    2-phenylethanol 1130.19
    styrene 617.58
    dioctyl adipate 959.92
    dimethyl sulfate 902.16
    ethyl butyrate 1190.57
    methyl lactate 733.14
    butyl lactate 1012.42
    diethyl carbonate 802.05
    propanediol butyl ether 1155.23
    triethyl orthoformate 931.08
    p-tert-butyltoluene 645.15
    methyl 4-tert-butylbenzoate 1105.92
    morpholine 2757.95
    tert-butylamine 1593.05
    n-dodecanol 520.19
    dimethoxymethane 1269.68
    ethylene carbonate 1602.41
    cyrene 955.67
    2-ethoxyethyl acetate 1242.9
    2-ethylhexyl acetate 1649.19
    1,2,4-trichlorobenzene 1416.79
    4-methylpyridine 1810.03
    dibutyl ether 1197.42
    2,6-dimethyl-4-heptanol 775.97
    DEF 1544.04
    dimethyl isosorbide 2103.93
    tetrachloroethylene 1884.69
    eugenol 860.3
    triacetin 1477.14
    span 80 1291.54
    1,4-butanediol 367.41
    1,1-dichloroethane 1948.7
    2-methyl-1-pentanol 871.65
    methyl formate 868.75
    2-methyl-1-butanol 1288.77
    n-decane 300.48
    butyronitrile 1192.55
    3,7-dimethyl-1-octanol 1149.51
    1-chlorooctane 912.94
    1-chlorotetradecane 361.87
    n-nonane 337.43
    undecane 208.41
    tert-butylcyclohexane 487.22
    cyclooctane 422.37
    cyclopentanol 1919.0
    tetrahydropyran 3110.95
    tert-amyl methyl ether 1631.04
    2,5,8-trioxanonane 1327.6
    1-hexene 1158.6
    2-isopropoxyethanol 642.6
    2,2,2-trifluoroethanol 791.44
    methyl butyrate 1242.27

    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