Hexanoic acid, 3,5,5-trimethyl-, isotridecyl ester

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  • Identifiers

    CAS number
    59231-37-7

    Molecular formula
    C22H44O2

    SMILES
    CC(C)CCCCCCCCCCOC(=O)CC(C)CC(C)(C)C

  • Odor profile

    Fragrance
    Waxy 57.66%
    Floral 55.24%
    Woody 54.02%
    Oily 47.03%
    Green 37.53%
    Rose 36.7%
    Fatty 34.79%
    Fruity 33.92%
    Herbal 32.82%
    Balsamic 31.46%

     

    Flavor
    Oily 42.73%
    Waxy 39.5%
    Mild 37.92%
    Floral 36.69%
    Green 25.1%
    Delicate 23.8%
    Bland 23.5%
    Soapy 23.32%
    Beer 22.84%
    Leathery 22.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.9

    pKa est.
    7.36 (neutral)

    Molecular weight
    340.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    362°C

    Flash point

    • 159.29 ˚C est.

  • Synonyms

    • Isotridecyl isononanoate
    • 59231-37-7
    • 11-methyldodecyl 3,5,5-trimethylhexanoate
    • Isotridecyl 3,5,5-trimethylhexanoate
    • Wickenol 153
    • EINECS 261-675-7
    • Hexanoic acid, 3,5,5-trimethyl-, isotridecyl ester
    • DTXSID70866751
    • Isomeric tetramethyl-1-nonyl 3,5,5-trimethyl hexanoate
    • SCHEMBL8575386
    • DTXCID70815007
    • DTXSID00275958
    • DB-308151
    • NS00013802
    • 3,5,5-trimethylhexanoic acid-isotridecyl ester
    • Q27292590
    • 261-675-7

  • Applications

    Hexanoic acid, 3,5,5-trimethyl-, isotridecyl ester (CAS 59231-37-7) is used primarily as a fragrance fixative and odor-active component in perfumery, and as a softener and mild solvent in cosmetics and personal care products. It also serves as a plasticizer or solvent in polymer and plastic systems and in coatings and inks to adjust film properties and processing. In the cleaning and household products sector, it may function as a solvent additive for formulation performance or as a fragrance ingredient. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3050.99
    methanol 2117.05
    isopropanol 2915.85
    water 0.44
    ethyl acetate 6998.31
    n-propanol 2969.1
    acetone 5229.77
    n-butanol 3285.35
    acetonitrile 1723.47
    DMF 4564.42
    toluene 2659.21
    isobutanol 2945.77
    1,4-dioxane 4975.72
    methyl acetate 3679.57
    THF 10757.44
    2-butanone 4987.24
    n-pentanol 2084.12
    sec-butanol 3121.51
    n-hexane 1110.13
    ethylene glycol 116.12
    NMP 6453.69
    cyclohexane 2538.88
    DMSO 2927.18
    n-butyl acetate 5934.7
    n-octanol 1649.58
    chloroform 8771.4
    n-propyl acetate 5115.58
    acetic acid 2777.31
    dichloromethane 7968.53
    cyclohexanone 10083.72
    propylene glycol 433.1
    isopropyl acetate 6515.7
    DMAc 5224.46
    2-ethoxyethanol 2335.33
    isopentanol 3676.73
    n-heptane 882.07
    ethyl formate 2417.82
    1,2-dichloroethane 6229.1
    n-hexanol 2379.93
    2-methoxyethanol 3243.18
    isobutyl acetate 4120.04
    tetrachloromethane 2075.42
    n-pentyl acetate 5239.75
    transcutol 9835.84
    n-heptanol 1630.62
    ethylbenzene 1567.44
    MIBK 5075.63
    2-propoxyethanol 3388.85
    tert-butanol 4041.72
    MTBE 6716.79
    2-butoxyethanol 2847.11
    propionic acid 2357.64
    o-xylene 1963.96
    formic acid 393.92
    diethyl ether 5443.98
    m-xylene 2141.19
    p-xylene 2279.05
    chlorobenzene 3243.15
    dimethyl carbonate 1224.22
    n-octane 358.14
    formamide 647.36
    cyclopentanone 8025.37
    2-pentanone 5911.22
    anisole 2304.06
    cyclopentyl methyl ether 7918.65
    gamma-butyrolactone 7291.98
    1-methoxy-2-propanol 3480.15
    pyridine 4093.86
    3-pentanone 4144.94
    furfural 3983.26
    n-dodecane 169.17
    diethylene glycol 1148.69
    diisopropyl ether 2970.12
    tert-amyl alcohol 4273.05
    acetylacetone 5893.4
    n-hexadecane 209.17
    acetophenone 2487.08
    methyl propionate 4217.04
    isopentyl acetate 6591.15
    trichloroethylene 9706.92
    n-nonanol 1509.76
    cyclohexanol 4720.77
    benzyl alcohol 1408.29
    2-ethylhexanol 2354.22
    isooctanol 1695.77
    dipropyl ether 3655.91
    1,2-dichlorobenzene 2853.55
    ethyl lactate 1302.37
    propylene carbonate 4662.64
    n-methylformamide 1850.62
    2-pentanol 2993.88
    n-pentane 882.98
    1-propoxy-2-propanol 3573.61
    1-methoxy-2-propyl acetate 5094.76
    2-(2-methoxypropoxy) propanol 2162.79
    mesitylene 1610.04
    ε-caprolactone 9228.76
    p-cymene 1283.19
    epichlorohydrin 8595.53
    1,1,1-trichloroethane 7873.09
    2-aminoethanol 633.02
    morpholine-4-carbaldehyde 5552.43
    sulfolane 7723.72
    2,2,4-trimethylpentane 743.54
    2-methyltetrahydrofuran 9874.53
    n-hexyl acetate 6280.85
    isooctane 525.42
    2-(2-butoxyethoxy)ethanol 3081.17
    sec-butyl acetate 4712.67
    tert-butyl acetate 7974.01
    decalin 973.26
    glycerin 492.3
    diglyme 6480.77
    acrylic acid 1243.43
    isopropyl myristate 1948.39
    n-butyric acid 5989.94
    acetyl acetate 3489.62
    di(2-ethylhexyl) phthalate 1220.8
    ethyl propionate 4201.25
    nitromethane 4061.43
    1,2-diethoxyethane 4657.79
    benzonitrile 2100.01
    trioctyl phosphate 1050.01
    1-bromopropane 4683.07
    gamma-valerolactone 10367.63
    n-decanol 985.43
    triethyl phosphate 1551.78
    4-methyl-2-pentanol 2172.32
    propionitrile 2005.3
    vinylene carbonate 3031.86
    1,1,2-trichlorotrifluoroethane 4075.56
    DMS 2837.28
    cumene 1206.39
    2-octanol 1452.86
    2-hexanone 4332.06
    octyl acetate 2409.01
    limonene 2752.39
    1,2-dimethoxyethane 4461.43
    ethyl orthosilicate 1692.52
    tributyl phosphate 1400.44
    diacetone alcohol 4920.87
    N,N-dimethylaniline 1692.56
    acrylonitrile 1615.68
    aniline 2120.46
    1,3-propanediol 1496.19
    bromobenzene 3611.49
    dibromomethane 5795.54
    1,1,2,2-tetrachloroethane 8636.1
    2-methyl-cyclohexyl acetate 3468.86
    tetrabutyl urea 1795.74
    diisobutyl methanol 1516.4
    2-phenylethanol 1723.58
    styrene 1632.47
    dioctyl adipate 2385.08
    dimethyl sulfate 1923.22
    ethyl butyrate 4438.28
    methyl lactate 1358.68
    butyl lactate 2901.78
    diethyl carbonate 2098.77
    propanediol butyl ether 2001.99
    triethyl orthoformate 3149.21
    p-tert-butyltoluene 1243.91
    methyl 4-tert-butylbenzoate 2756.34
    morpholine 7050.66
    tert-butylamine 3177.45
    n-dodecanol 698.3
    dimethoxymethane 3772.23
    ethylene carbonate 3505.83
    cyrene 1631.86
    2-ethoxyethyl acetate 4797.93
    2-ethylhexyl acetate 5318.51
    1,2,4-trichlorobenzene 3403.4
    4-methylpyridine 5097.5
    dibutyl ether 3595.06
    2,6-dimethyl-4-heptanol 1516.4
    DEF 6154.54
    dimethyl isosorbide 3923.97
    tetrachloroethylene 5462.52
    eugenol 1806.54
    triacetin 4322.26
    span 80 2208.17
    1,4-butanediol 508.78
    1,1-dichloroethane 6856.69
    2-methyl-1-pentanol 2447.95
    methyl formate 1300.67
    2-methyl-1-butanol 3250.79
    n-decane 419.53
    butyronitrile 3077.97
    3,7-dimethyl-1-octanol 2028.86
    1-chlorooctane 2003.57
    1-chlorotetradecane 557.17
    n-nonane 440.45
    undecane 247.23
    tert-butylcyclohexane 858.39
    cyclooctane 835.6
    cyclopentanol 3696.1
    tetrahydropyran 10074.37
    tert-amyl methyl ether 5298.64
    2,5,8-trioxanonane 3132.48
    1-hexene 2609.67
    2-isopropoxyethanol 2322.95
    2,2,2-trifluoroethanol 815.38
    methyl butyrate 5535.2

    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