Hexanoic acid, 2-ethyl-, 2-ethyl-2-(hydroxymethyl)hexyl ester

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  • Identifiers

    CAS number
    3964-70-3

    Molecular formula
    C17H34O3

    SMILES
    CCCCC(CC)C(=O)OCC(CC)(CCCC)CO

    Safety labels

  • Odor profile

    Fragrance
    Fruity 50.89%
    Herbal 48.25%
    Woody 46.02%
    Oily 40.42%
    Mint 33.95%
    Fresh 28.52%
    Sweet 26.22%
    Fatty 25.69%
    Spicy 25.23%
    Dry 24.23%

     

    Flavor
    Fruity 53.65%
    Green 48.05%
    Waxy 42.93%
    Oily 34.08%
    Sweet 31.5%
    Herbal 29.65%
    Tropical 27.11%
    Floral 26.28%
    Mild 25.59%
    Apple 24.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    7.25 (neutral)

    Molecular weight
    286.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Flash point

    • 150.69 ˚C est.

  • Synonyms

    • Nikkol Nikkosolve 108
    • Butyl ethylpropanediyl ethylhexanoate
    • UNII-MOA44P1WFT
    • MOA44P1WFT
    • Butyl ethylpropanediyl ethylhexanoate [INCI]
    • 1,3-Propanediol, 2-butyl-2-ethyl-, mono(2-ethylhexanoate)
    • Hexanoic acid, 2-ethyl-, 2-ethyl-2-(hydroxymethyl)hexyl ester
    • 3964-70-3
    • SCHEMBL991245
    • Q27284138
    • 3964-70-3

  • Applications

    Hexanoic acid, 2-ethyl-, 2-ethyl-2-(hydroxymethyl)hexyl ester (CAS 3964-70-3) is a synthetic ester used in fragrance chemistry and related formulations. In perfumery, it may serve as a fragrance ingredient or fixative to extend aroma longevity; in cosmetics and personal care, it may function as an emollient and solvent component. It may also act as a solvent or processing aid in household products and cleaning formulations. In coatings, inks, and polymers, it may serve as a plasticizer or processing aid to modify flow, compatibility, and flexibility. Additionally, it may appear as an intermediate in industrial manufacturing or fragrance-synthesis routes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7674.79
    methanol 7064.95
    isopropanol 7162.24
    water 0.69
    ethyl acetate 11945.44
    n-propanol 6611.74
    acetone 11655.5
    n-butanol 6047.77
    acetonitrile 5058.87
    DMF 7800.33
    toluene 2757.83
    isobutanol 5691.46
    1,4-dioxane 8293.61
    methyl acetate 6777.43
    THF 10692.45
    2-butanone 8389.27
    n-pentanol 2866.8
    sec-butanol 5928.88
    n-hexane 573.6
    ethylene glycol 324.03
    NMP 5964.71
    cyclohexane 2047.65
    DMSO 6045.51
    n-butyl acetate 6705.58
    n-octanol 1590.66
    chloroform 10528.84
    n-propyl acetate 5919.12
    acetic acid 4566.05
    dichloromethane 10101.14
    cyclohexanone 11942.07
    propylene glycol 790.84
    isopropyl acetate 8268.84
    DMAc 5500.69
    2-ethoxyethanol 3479.29
    isopentanol 5753.44
    n-heptane 317.66
    ethyl formate 4710.25
    1,2-dichloroethane 8931.11
    n-hexanol 3226.56
    2-methoxyethanol 6059.27
    isobutyl acetate 3374.3
    tetrachloromethane 2028.52
    n-pentyl acetate 4642.16
    transcutol 10715.84
    n-heptanol 1690.58
    ethylbenzene 1467.32
    MIBK 5126.83
    2-propoxyethanol 4084.93
    tert-butanol 8958.52
    MTBE 10520.06
    2-butoxyethanol 2857.0
    propionic acid 3987.3
    o-xylene 1784.34
    formic acid 922.02
    diethyl ether 9622.91
    m-xylene 1820.8
    p-xylene 2190.39
    chlorobenzene 4348.73
    dimethyl carbonate 1647.61
    n-octane 169.09
    formamide 1919.3
    cyclopentanone 9810.38
    2-pentanone 8621.39
    anisole 2638.36
    cyclopentyl methyl ether 6258.57
    gamma-butyrolactone 9774.09
    1-methoxy-2-propanol 5319.09
    pyridine 7075.29
    3-pentanone 5312.44
    furfural 5430.39
    n-dodecane 109.14
    diethylene glycol 1756.65
    diisopropyl ether 2915.5
    tert-amyl alcohol 6911.59
    acetylacetone 7684.8
    n-hexadecane 133.42
    acetophenone 2637.81
    methyl propionate 5845.53
    isopentyl acetate 5797.35
    trichloroethylene 13016.86
    n-nonanol 1313.99
    cyclohexanol 6027.92
    benzyl alcohol 1898.02
    2-ethylhexanol 2083.18
    isooctanol 1579.86
    dipropyl ether 2729.96
    1,2-dichlorobenzene 3510.39
    ethyl lactate 1282.84
    propylene carbonate 5329.17
    n-methylformamide 4169.91
    2-pentanol 5048.93
    n-pentane 636.65
    1-propoxy-2-propanol 3535.3
    1-methoxy-2-propyl acetate 4054.71
    2-(2-methoxypropoxy) propanol 1758.53
    mesitylene 1266.51
    ε-caprolactone 9850.88
    p-cymene 863.95
    epichlorohydrin 10251.45
    1,1,1-trichloroethane 9042.9
    2-aminoethanol 1345.91
    morpholine-4-carbaldehyde 5698.86
    sulfolane 7942.43
    2,2,4-trimethylpentane 415.85
    2-methyltetrahydrofuran 9529.67
    n-hexyl acetate 4893.66
    isooctane 322.78
    2-(2-butoxyethoxy)ethanol 2925.1
    sec-butyl acetate 4309.83
    tert-butyl acetate 6437.86
    decalin 570.78
    glycerin 880.93
    diglyme 5995.36
    acrylic acid 2332.14
    isopropyl myristate 1307.5
    n-butyric acid 8714.84
    acetyl acetate 5171.51
    di(2-ethylhexyl) phthalate 937.79
    ethyl propionate 4459.38
    nitromethane 8387.91
    1,2-diethoxyethane 5388.14
    benzonitrile 3185.34
    trioctyl phosphate 780.63
    1-bromopropane 5669.62
    gamma-valerolactone 11296.29
    n-decanol 817.73
    triethyl phosphate 1073.08
    4-methyl-2-pentanol 2550.09
    propionitrile 4830.35
    vinylene carbonate 4358.67
    1,1,2-trichlorotrifluoroethane 4504.37
    DMS 2564.59
    cumene 951.01
    2-octanol 1459.64
    2-hexanone 4273.3
    octyl acetate 1646.91
    limonene 1709.92
    1,2-dimethoxyethane 6420.89
    ethyl orthosilicate 1120.47
    tributyl phosphate 1043.78
    diacetone alcohol 4485.04
    N,N-dimethylaniline 1481.22
    acrylonitrile 4250.23
    aniline 2946.46
    1,3-propanediol 3169.44
    bromobenzene 4688.41
    dibromomethane 6932.69
    1,1,2,2-tetrachloroethane 10628.56
    2-methyl-cyclohexyl acetate 2202.32
    tetrabutyl urea 1197.15
    diisobutyl methanol 1259.26
    2-phenylethanol 1957.85
    styrene 1869.52
    dioctyl adipate 1590.26
    dimethyl sulfate 2185.99
    ethyl butyrate 3924.79
    methyl lactate 1631.44
    butyl lactate 2370.91
    diethyl carbonate 2038.42
    propanediol butyl ether 2132.1
    triethyl orthoformate 2145.78
    p-tert-butyltoluene 820.93
    methyl 4-tert-butylbenzoate 2151.41
    morpholine 10785.37
    tert-butylamine 5445.36
    n-dodecanol 573.84
    dimethoxymethane 5094.87
    ethylene carbonate 4813.78
    cyrene 1398.39
    2-ethoxyethyl acetate 4590.64
    2-ethylhexyl acetate 4109.06
    1,2,4-trichlorobenzene 3765.09
    4-methylpyridine 7013.64
    dibutyl ether 2861.68
    2,6-dimethyl-4-heptanol 1259.26
    DEF 7612.42
    dimethyl isosorbide 2873.93
    tetrachloroethylene 6747.67
    eugenol 1731.26
    triacetin 2827.58
    span 80 1749.76
    1,4-butanediol 942.83
    1,1-dichloroethane 10267.91
    2-methyl-1-pentanol 2953.36
    methyl formate 2779.58
    2-methyl-1-butanol 4985.97
    n-decane 232.7
    butyronitrile 6402.99
    3,7-dimethyl-1-octanol 1669.42
    1-chlorooctane 1299.68
    1-chlorotetradecane 382.13
    n-nonane 234.0
    undecane 149.17
    tert-butylcyclohexane 452.1
    cyclooctane 422.79
    cyclopentanol 5125.19
    tetrahydropyran 13094.23
    tert-amyl methyl ether 5239.89
    2,5,8-trioxanonane 2873.12
    1-hexene 2071.87
    2-isopropoxyethanol 2671.84
    2,2,2-trifluoroethanol 1353.97
    methyl butyrate 6566.63

    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