3,5,5-Trimethylhexyl acetate

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  • Identifiers

    CAS number
    58430-94-7

    Molecular formula
    C11H22O2

    SMILES
    CC(CCOC(=O)C)CC(C)(C)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 79.45%
    Woody 70.84%
    Floral 69.49%
    Herbal 64.04%
    Sweet 58.95%
    Green 55.52%
    Fresh 53.21%
    Citrus 46.69%
    Spicy 45.74%
    Rose 43.84%

     

    Flavor
    Green 66.55%
    Floral 51.44%
    Bitter 48.87%
    Fruity 46.54%
    Sweet 44.52%
    Tropical 41.26%
    Citrus 39.1%
    Woody 38.23%
    Rose 36.07%
    Herbal 35.88%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.45 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    209°C

    Flash point

    • 76.97 ˚C est.

  • Synonyms

    • 3,5,5-Trimethylhexyl acetate
    • 58430-94-7
    • Nonanyl acetate
    • 1-Hexanol, 3,5,5-trimethyl-, acetate
    • EINECS 261-245-9
    • 3,5,5-Trimethylhexan-1-ol acetate
    • UNII-9HMD71U17Z
    • BRN 1758391
    • VANORIS
    • 9HMD71U17Z
    • Acetic Acid 3,5,5-Trimethylhexyl Ester
    • DTXSID0041270
    • 1-Hexanol, 3,5,5-trimethyl-, 1-acetate
    • 3,5,5-Trimethyl-1-hexanol acetate
    • 3,5,5-Trimethyl-1-hexanol, acetate
    • DTXCID8021270
    • EC 261-245-9
    • ACETIC ACID, 3,5,5-TRIMETHYLHEXYL ESTER
    • 4-02-00-00168 (Beilstein Handbook Reference)
    • MFCD00026336
    • trimethylhexyl Acetate
    • SCHEMBL113147
    • 3,5,5-trimethyl hexylacetate
    • CHEMBL3188283
    • Tox21_301881
    • AKOS015903302
    • NCGC00255507-01
    • CAS-58430-94-7
    • A0982
    • CS-0453892
    • NS00008359
    • Q2823829
    • 261-245-9

  • Applications

    3,5,5-Trimethylhexyl acetate (CAS 58430-94-7) is an ester of acetic acid and a branched long-chain alcohol, commonly used as a fragrance ingredient and, in some formulations, as a fixative in perfumery. In cosmetics and personal care, it serves as a scent component in products such as lotions, creams, and shampoos. In household products, it functions as a fragrance carrier in air fresheners and cleaners. In coatings and inks, it can act as a processing solvent or co-solvent for resin systems. In polymers and plastics, it may be used as a plasticizer or processing aid to improve film formation and flexibility. It is also encountered as a solvent in various industrial manufacturing formulations. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1284.1
    methanol 1328.57
    isopropanol 1163.2
    water 1.99
    ethyl acetate 1234.91
    n-propanol 1055.17
    acetone 1170.74
    n-butanol 1069.72
    acetonitrile 715.96
    DMF 1267.87
    toluene 516.2
    isobutanol 1014.43
    1,4-dioxane 1523.43
    methyl acetate 995.65
    THF 2526.62
    2-butanone 977.04
    n-pentanol 667.4
    sec-butanol 1038.07
    n-hexane 407.2
    ethylene glycol 254.81
    NMP 1640.58
    cyclohexane 383.82
    DMSO 810.2
    n-butyl acetate 1283.69
    n-octanol 797.95
    chloroform 2383.06
    n-propyl acetate 683.71
    acetic acid 1332.55
    dichloromethane 1574.42
    cyclohexanone 1756.25
    propylene glycol 616.27
    isopropyl acetate 998.72
    DMAc 1233.63
    2-ethoxyethanol 674.89
    isopentanol 1070.52
    n-heptane 275.4
    ethyl formate 634.81
    1,2-dichloroethane 1018.1
    n-hexanol 1767.07
    2-methoxyethanol 1276.95
    isobutyl acetate 621.6
    tetrachloromethane 461.3
    n-pentyl acetate 739.76
    transcutol 3105.56
    n-heptanol 650.48
    ethylbenzene 358.81
    MIBK 826.07
    2-propoxyethanol 1751.08
    tert-butanol 1943.34
    MTBE 1720.33
    2-butoxyethanol 828.66
    propionic acid 1065.1
    o-xylene 434.79
    formic acid 350.25
    diethyl ether 1055.12
    m-xylene 537.26
    p-xylene 469.73
    chlorobenzene 680.72
    dimethyl carbonate 360.21
    n-octane 111.02
    formamide 288.91
    cyclopentanone 1653.18
    2-pentanone 1028.45
    anisole 641.9
    cyclopentyl methyl ether 1558.24
    gamma-butyrolactone 1800.83
    1-methoxy-2-propanol 1281.96
    pyridine 787.31
    3-pentanone 726.23
    furfural 1249.01
    n-dodecane 81.88
    diethylene glycol 912.09
    diisopropyl ether 604.57
    tert-amyl alcohol 1540.51
    acetylacetone 1084.24
    n-hexadecane 91.6
    acetophenone 580.82
    methyl propionate 890.1
    isopentyl acetate 1336.22
    trichloroethylene 1953.1
    n-nonanol 639.21
    cyclohexanol 1350.51
    benzyl alcohol 468.91
    2-ethylhexanol 1015.07
    isooctanol 542.06
    dipropyl ether 846.16
    1,2-dichlorobenzene 694.49
    ethyl lactate 407.3
    propylene carbonate 1219.61
    n-methylformamide 602.07
    2-pentanol 924.35
    n-pentane 280.28
    1-propoxy-2-propanol 1435.37
    1-methoxy-2-propyl acetate 1374.77
    2-(2-methoxypropoxy) propanol 918.25
    mesitylene 407.41
    ε-caprolactone 1599.67
    p-cymene 358.48
    epichlorohydrin 1779.64
    1,1,1-trichloroethane 1545.15
    2-aminoethanol 599.9
    morpholine-4-carbaldehyde 1616.55
    sulfolane 1924.15
    2,2,4-trimethylpentane 200.83
    2-methyltetrahydrofuran 2082.55
    n-hexyl acetate 1378.94
    isooctane 175.94
    2-(2-butoxyethoxy)ethanol 1239.49
    sec-butyl acetate 631.28
    tert-butyl acetate 1422.03
    decalin 229.29
    glycerin 638.67
    diglyme 1616.34
    acrylic acid 722.48
    isopropyl myristate 499.86
    n-butyric acid 1477.15
    acetyl acetate 873.54
    di(2-ethylhexyl) phthalate 441.2
    ethyl propionate 646.58
    nitromethane 1254.75
    1,2-diethoxyethane 989.16
    benzonitrile 621.67
    trioctyl phosphate 348.34
    1-bromopropane 893.76
    gamma-valerolactone 2057.81
    n-decanol 459.68
    triethyl phosphate 360.19
    4-methyl-2-pentanol 689.44
    propionitrile 679.01
    vinylene carbonate 933.47
    1,1,2-trichlorotrifluoroethane 1454.85
    DMS 780.0
    cumene 318.4
    2-octanol 490.72
    2-hexanone 726.87
    octyl acetate 638.5
    limonene 650.63
    1,2-dimethoxyethane 1103.78
    ethyl orthosilicate 382.69
    tributyl phosphate 460.98
    diacetone alcohol 1279.44
    N,N-dimethylaniline 480.71
    acrylonitrile 625.53
    aniline 608.89
    1,3-propanediol 740.58
    bromobenzene 725.11
    dibromomethane 1230.93
    1,1,2,2-tetrachloroethane 1792.7
    2-methyl-cyclohexyl acetate 797.51
    tetrabutyl urea 511.71
    diisobutyl methanol 512.92
    2-phenylethanol 761.89
    styrene 361.01
    dioctyl adipate 628.96
    dimethyl sulfate 551.73
    ethyl butyrate 763.97
    methyl lactate 563.56
    butyl lactate 700.12
    diethyl carbonate 486.86
    propanediol butyl ether 1042.59
    triethyl orthoformate 589.61
    p-tert-butyltoluene 389.16
    methyl 4-tert-butylbenzoate 760.75
    morpholine 1838.76
    tert-butylamine 1351.45
    n-dodecanol 342.96
    dimethoxymethane 889.31
    ethylene carbonate 872.14
    cyrene 673.27
    2-ethoxyethyl acetate 862.73
    2-ethylhexyl acetate 1011.38
    1,2,4-trichlorobenzene 840.7
    4-methylpyridine 1070.84
    dibutyl ether 814.77
    2,6-dimethyl-4-heptanol 512.92
    DEF 1007.99
    dimethyl isosorbide 1426.95
    tetrachloroethylene 1072.11
    eugenol 616.43
    triacetin 982.54
    span 80 938.5
    1,4-butanediol 300.91
    1,1-dichloroethane 1338.26
    2-methyl-1-pentanol 662.48
    methyl formate 500.36
    2-methyl-1-butanol 1010.19
    n-decane 151.22
    butyronitrile 882.26
    3,7-dimethyl-1-octanol 828.14
    1-chlorooctane 537.58
    1-chlorotetradecane 211.51
    n-nonane 163.59
    undecane 106.51
    tert-butylcyclohexane 276.96
    cyclooctane 177.46
    cyclopentanol 1198.17
    tetrahydropyran 1889.36
    tert-amyl methyl ether 1307.26
    2,5,8-trioxanonane 1107.04
    1-hexene 755.9
    2-isopropoxyethanol 617.25
    2,2,2-trifluoroethanol 468.93
    methyl butyrate 776.03

    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