Hexanoic acid, 2-ethyl-, C12-15-alkyl esters

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  • Identifiers

    CAS number
    90411-66-8

    Molecular formula
    C11H22O2

    SMILES
    CCCCC(CC)C(=O)OCCC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 86.76%
    Herbal 65.2%
    Oily 51.96%
    Fatty 48.65%
    Apple 44.91%
    Woody 40.61%
    Winey 37.67%
    Floral 34.55%
    Waxy 32.56%
    Sweet 32.3%

     

    Flavor
    Fruity 87.27%
    Green 71.78%
    Apple 56.51%
    Waxy 52.02%
    Sweet 51.05%
    Tropical 45.75%
    Berry 42.09%
    Pear 40.93%
    Pineapple 40.03%
    Wine 36.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.24 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    207°C

    Flash point

    • 83.43 ˚C est.

  • Synonyms

    • 90411-66-8
    • RefChem:787307
    • Hexanoic acid, 2-ethyl-, C12-15-alkyl esters
    • Propyl 2-ethylhexanoate
    • N-PROPYL 2-ETHYLHEXANOATE
    • 172354-89-1
    • SCHEMBL333259
    • SCHEMBL8403863
    • NSC8234
    • NSC-8234
    • SBB061120
    • AKOS009158922
    • ST50825260
    • E79386
    • 90411-66-8

  • Applications

    Hexanoic acid, 2-ethyl-, C12-15-alkyl esters (CAS 90411-66-8) are a group of esters widely used in industry as plasticizers for PVC and other polymers, providing greater flexibility and easier processing. They also function as lubricant components or base oils in industrial fluids, improving low-temperature flow properties. In coatings, inks, and adhesives, these esters act as solvents and plasticizers, aiding film formation and gloss. In cosmetics and personal care, they can serve as emollients and solvent carriers in products such as lotions and creams, contributing slip and conditioning. In cleaning formulations and household products, they may act as solvent ingredients, aiding solubility and formulation stability. Depending on regulations and formulation needs, they may also be used as intermediates in chemical synthesis or as components in specialty formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17394.17
    methanol 16573.44
    isopropanol 17460.65
    water 1.91
    ethyl acetate 12703.83
    n-propanol 14804.91
    acetone 18517.19
    n-butanol 13673.58
    acetonitrile 16278.01
    DMF 12990.45
    toluene 5581.5
    isobutanol 13187.75
    1,4-dioxane 13703.92
    methyl acetate 9467.87
    THF 14283.68
    2-butanone 13511.22
    n-pentanol 9094.34
    sec-butanol 15246.78
    n-hexane 3701.56
    ethylene glycol 1102.91
    NMP 8896.03
    cyclohexane 6309.68
    DMSO 9596.6
    n-butyl acetate 13759.24
    n-octanol 4735.2
    chloroform 32169.24
    n-propyl acetate 8928.51
    acetic acid 10732.68
    dichloromethane 27762.21
    cyclohexanone 20513.2
    propylene glycol 2127.14
    isopropyl acetate 7934.23
    DMAc 7546.89
    2-ethoxyethanol 6301.27
    isopentanol 12038.27
    n-heptane 1774.2
    ethyl formate 9094.91
    1,2-dichloroethane 18174.3
    n-hexanol 9813.54
    2-methoxyethanol 9719.53
    isobutyl acetate 4926.13
    tetrachloromethane 5644.39
    n-pentyl acetate 7616.8
    transcutol 12905.42
    n-heptanol 4179.97
    ethylbenzene 3421.07
    MIBK 6063.32
    2-propoxyethanol 8342.37
    tert-butanol 15811.68
    MTBE 14725.11
    2-butoxyethanol 4931.99
    propionic acid 8366.98
    o-xylene 3026.09
    formic acid 1985.72
    diethyl ether 13796.49
    m-xylene 3006.82
    p-xylene 4867.2
    chlorobenzene 10085.2
    dimethyl carbonate 1958.52
    n-octane 807.97
    formamide 3030.96
    cyclopentanone 14456.71
    2-pentanone 11778.76
    anisole 5281.11
    cyclopentyl methyl ether 8237.31
    gamma-butyrolactone 13417.92
    1-methoxy-2-propanol 7011.58
    pyridine 17804.24
    3-pentanone 6852.3
    furfural 10475.55
    n-dodecane 473.1
    diethylene glycol 3412.69
    diisopropyl ether 3741.2
    tert-amyl alcohol 13142.52
    acetylacetone 7981.75
    n-hexadecane 555.37
    acetophenone 4734.8
    methyl propionate 6699.23
    isopentyl acetate 10565.67
    trichloroethylene 29216.8
    n-nonanol 3618.26
    cyclohexanol 13644.13
    benzyl alcohol 4484.9
    2-ethylhexanol 5780.06
    isooctanol 3389.17
    dipropyl ether 6054.53
    1,2-dichlorobenzene 7289.67
    ethyl lactate 2058.98
    propylene carbonate 8289.79
    n-methylformamide 8198.32
    2-pentanol 10689.34
    n-pentane 2806.53
    1-propoxy-2-propanol 6917.19
    1-methoxy-2-propyl acetate 5290.42
    2-(2-methoxypropoxy) propanol 2665.46
    mesitylene 2011.11
    ε-caprolactone 14953.05
    p-cymene 2061.26
    epichlorohydrin 16352.28
    1,1,1-trichloroethane 18127.24
    2-aminoethanol 3512.21
    morpholine-4-carbaldehyde 7835.53
    sulfolane 10838.6
    2,2,4-trimethylpentane 1049.08
    2-methyltetrahydrofuran 15065.7
    n-hexyl acetate 8623.48
    isooctane 814.35
    2-(2-butoxyethoxy)ethanol 4185.84
    sec-butyl acetate 5577.66
    tert-butyl acetate 6191.46
    decalin 1585.27
    glycerin 1888.64
    diglyme 8143.34
    acrylic acid 5656.79
    isopropyl myristate 2506.29
    n-butyric acid 15756.67
    acetyl acetate 5519.42
    di(2-ethylhexyl) phthalate 1660.57
    ethyl propionate 6057.09
    nitromethane 13576.15
    1,2-diethoxyethane 7658.96
    benzonitrile 9671.65
    trioctyl phosphate 1454.4
    1-bromopropane 14172.72
    gamma-valerolactone 14940.2
    n-decanol 2305.64
    triethyl phosphate 1726.62
    4-methyl-2-pentanol 4326.48
    propionitrile 14255.49
    vinylene carbonate 7802.11
    1,1,2-trichlorotrifluoroethane 8633.35
    DMS 3399.67
    cumene 2145.58
    2-octanol 3804.67
    2-hexanone 8372.86
    octyl acetate 3220.22
    limonene 3607.76
    1,2-dimethoxyethane 12486.92
    ethyl orthosilicate 1778.81
    tributyl phosphate 1917.78
    diacetone alcohol 4897.39
    N,N-dimethylaniline 3139.82
    acrylonitrile 12791.47
    aniline 6535.7
    1,3-propanediol 5876.89
    bromobenzene 11094.92
    dibromomethane 20543.58
    1,1,2,2-tetrachloroethane 22622.12
    2-methyl-cyclohexyl acetate 3537.11
    tetrabutyl urea 2296.92
    diisobutyl methanol 2679.97
    2-phenylethanol 4303.85
    styrene 4943.18
    dioctyl adipate 2848.64
    dimethyl sulfate 2349.29
    ethyl butyrate 6589.69
    methyl lactate 2138.12
    butyl lactate 3918.08
    diethyl carbonate 3556.61
    propanediol butyl ether 4055.45
    triethyl orthoformate 3453.65
    p-tert-butyltoluene 1888.41
    methyl 4-tert-butylbenzoate 3031.28
    morpholine 18149.35
    tert-butylamine 11512.03
    n-dodecanol 1621.4
    dimethoxymethane 6030.74
    ethylene carbonate 7786.92
    cyrene 2040.64
    2-ethoxyethyl acetate 5706.05
    2-ethylhexyl acetate 7718.14
    1,2,4-trichlorobenzene 7169.72
    4-methylpyridine 16988.89
    dibutyl ether 6662.59
    2,6-dimethyl-4-heptanol 2679.97
    DEF 11008.08
    dimethyl isosorbide 4020.21
    tetrachloroethylene 15157.94
    eugenol 2910.52
    triacetin 3625.15
    span 80 3151.21
    1,4-butanediol 2714.05
    1,1-dichloroethane 22798.53
    2-methyl-1-pentanol 8009.04
    methyl formate 5489.42
    2-methyl-1-butanol 11716.25
    n-decane 1006.03
    butyronitrile 19105.7
    3,7-dimethyl-1-octanol 4116.88
    1-chlorooctane 3704.25
    1-chlorotetradecane 1100.74
    n-nonane 1189.16
    undecane 644.85
    tert-butylcyclohexane 1401.29
    cyclooctane 1313.05
    cyclopentanol 11541.62
    tetrahydropyran 21466.27
    tert-amyl methyl ether 7911.07
    2,5,8-trioxanonane 4083.15
    1-hexene 9620.84
    2-isopropoxyethanol 4544.27
    2,2,2-trifluoroethanol 2192.22
    methyl butyrate 10684.26

    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