Isopropyl caprylate

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  • Identifiers

    CAS number
    5458-59-3

    Molecular formula
    C11H22O2

    SMILES
    CCCCCCCC(=O)OC(C)C

  • Odor profile

    Fragrance
    Fruity 94.65%
    Winey 64.36%
    Green 64.3%
    Oily 59.81%
    Fatty 58.01%
    Waxy 54.52%
    Apple 49.39%
    Cognac 47.63%
    Pineapple 45.99%
    Sweet 45.41%

     

    Flavor
    Fruity 76.66%
    Green 54.24%
    Pineapple 45.96%
    Tropical 43.35%
    Oily 40.84%
    Waxy 39.18%
    Herbal 38.27%
    Sweet 36.44%
    Apple 33.21%
    Fruit 32.29%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.34 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point

    • 83.43 ˚C est.

  • Synonyms

    • 5458-59-3
    • Isopropyl n-Octanoate
    • ISOPROPYL OCTANOATE
    • isopropyl caprylate
    • propan-2-yl octanoate
    • n-Caprylic acid isopropyl ester
    • Octanoic acid, 1-methylethyl ester
    • GHK5I7U9ZD
    • Octanoic acid, isopropyl ester
    • n-Octanoic acid isopropyl ester
    • N-CAPRYLICACIDISOPROPYLESTER
    • EINECS 226-721-2
    • NSC-23737
    • WE(/2:0(1Me)/8:0)
    • AI3-30981
    • DTXSID30203007
    • NSC 23737
    • UNII-GHK5I7U9ZD
    • 2-Propyl octanoate
    • MFCD00059256
    • iso-Propyl n-octanoate
    • octanoic acid isopropyl ester
    • SCHEMBL333276
    • Isopropyl octanoate, AldrichCPR
    • DTXCID90125498
    • CHEBI:179389
    • NSC23737
    • LMFA07010653
    • AKOS009159218
    • HY-W127510
    • LS-14024
    • CS-0185738
    • NS00012764
    • O0157
    • D91821
    • Q27279109
    • 226-721-2

  • Applications

    Isopropyl caprylate (CAS 5458-59-3) is primarily used as an emollient and solvent in cosmetics and personal care; as a carrier and solvent for fragrance ingredients in the perfumery/fragrance industry; as a processing aid and solvent in polymer and coatings formulations; as a component in cleaning products and household/industrial care formulations; and as an intermediate in chemical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9897.96
    methanol 10386.61
    isopropanol 9747.47
    water 0.5
    ethyl acetate 7299.7
    n-propanol 7987.21
    acetone 14539.97
    n-butanol 7254.91
    acetonitrile 7447.65
    DMF 8480.24
    toluene 2805.28
    isobutanol 6662.67
    1,4-dioxane 7393.81
    methyl acetate 4963.6
    THF 11452.67
    2-butanone 7759.03
    n-pentanol 4819.69
    sec-butanol 7738.01
    n-hexane 3685.48
    ethylene glycol 782.13
    NMP 6305.39
    cyclohexane 3243.51
    DMSO 8688.13
    n-butyl acetate 6144.31
    n-octanol 2179.7
    chloroform 12457.33
    n-propyl acetate 4268.64
    acetic acid 6140.77
    dichloromethane 10420.45
    cyclohexanone 11505.73
    propylene glycol 1633.81
    isopropyl acetate 4714.83
    DMAc 4919.49
    2-ethoxyethanol 3399.7
    isopentanol 6493.58
    n-heptane 968.21
    ethyl formate 3496.3
    1,2-dichloroethane 7062.38
    n-hexanol 5181.34
    2-methoxyethanol 5835.92
    isobutyl acetate 2465.82
    tetrachloromethane 2086.3
    n-pentyl acetate 3185.49
    transcutol 9570.56
    n-heptanol 1703.93
    ethylbenzene 1516.25
    MIBK 3928.86
    2-propoxyethanol 5007.93
    tert-butanol 9935.81
    MTBE 8777.02
    2-butoxyethanol 2326.69
    propionic acid 4706.7
    o-xylene 1495.46
    formic acid 1126.2
    diethyl ether 8796.61
    m-xylene 1691.5
    p-xylene 2100.09
    chlorobenzene 3723.79
    dimethyl carbonate 1068.49
    n-octane 343.15
    formamide 1511.25
    cyclopentanone 8980.81
    2-pentanone 7651.58
    anisole 2204.17
    cyclopentyl methyl ether 6708.73
    gamma-butyrolactone 7807.9
    1-methoxy-2-propanol 4952.18
    pyridine 6589.19
    3-pentanone 4404.1
    furfural 4750.6
    n-dodecane 206.17
    diethylene glycol 2163.14
    diisopropyl ether 2510.12
    tert-amyl alcohol 7631.89
    acetylacetone 5552.1
    n-hexadecane 245.25
    acetophenone 1939.99
    methyl propionate 4103.36
    isopentyl acetate 4880.11
    trichloroethylene 10631.02
    n-nonanol 1688.18
    cyclohexanol 7434.67
    benzyl alcohol 1863.85
    2-ethylhexanol 2917.98
    isooctanol 1428.08
    dipropyl ether 3723.21
    1,2-dichlorobenzene 2816.57
    ethyl lactate 1112.17
    propylene carbonate 3942.96
    n-methylformamide 4005.13
    2-pentanol 5638.7
    n-pentane 1911.41
    1-propoxy-2-propanol 4311.27
    1-methoxy-2-propyl acetate 3361.73
    2-(2-methoxypropoxy) propanol 1861.0
    mesitylene 1168.47
    ε-caprolactone 7463.69
    p-cymene 862.89
    epichlorohydrin 7539.63
    1,1,1-trichloroethane 7546.9
    2-aminoethanol 2187.92
    morpholine-4-carbaldehyde 4981.17
    sulfolane 8223.8
    2,2,4-trimethylpentane 601.82
    2-methyltetrahydrofuran 10059.65
    n-hexyl acetate 4589.97
    isooctane 457.52
    2-(2-butoxyethoxy)ethanol 2864.45
    sec-butyl acetate 2751.03
    tert-butyl acetate 4543.97
    decalin 963.73
    glycerin 1466.61
    diglyme 4712.47
    acrylic acid 3008.62
    isopropyl myristate 1324.13
    n-butyric acid 8061.76
    acetyl acetate 3085.61
    di(2-ethylhexyl) phthalate 973.71
    ethyl propionate 3168.35
    nitromethane 8046.55
    1,2-diethoxyethane 4502.95
    benzonitrile 3228.5
    trioctyl phosphate 789.46
    1-bromopropane 6366.5
    gamma-valerolactone 8642.78
    n-decanol 1103.06
    triethyl phosphate 909.79
    4-methyl-2-pentanol 2518.04
    propionitrile 5549.06
    vinylene carbonate 3303.49
    1,1,2-trichlorotrifluoroethane 4695.88
    DMS 2001.13
    cumene 963.7
    2-octanol 1536.08
    2-hexanone 5143.85
    octyl acetate 1647.3
    limonene 1850.2
    1,2-dimethoxyethane 7025.09
    ethyl orthosilicate 989.69
    tributyl phosphate 1097.7
    diacetone alcohol 3854.06
    N,N-dimethylaniline 1455.17
    acrylonitrile 5041.28
    aniline 3128.41
    1,3-propanediol 3292.25
    bromobenzene 4234.36
    dibromomethane 8630.74
    1,1,2,2-tetrachloroethane 9631.01
    2-methyl-cyclohexyl acetate 2040.01
    tetrabutyl urea 1386.71
    diisobutyl methanol 1389.92
    2-phenylethanol 1926.74
    styrene 2009.09
    dioctyl adipate 1719.37
    dimethyl sulfate 1691.33
    ethyl butyrate 3009.09
    methyl lactate 1382.65
    butyl lactate 1937.1
    diethyl carbonate 1466.88
    propanediol butyl ether 2371.84
    triethyl orthoformate 1686.38
    p-tert-butyltoluene 825.86
    methyl 4-tert-butylbenzoate 1624.44
    morpholine 10202.95
    tert-butylamine 6776.17
    n-dodecanol 795.76
    dimethoxymethane 3999.7
    ethylene carbonate 3289.94
    cyrene 1369.91
    2-ethoxyethyl acetate 2830.18
    2-ethylhexyl acetate 3538.0
    1,2,4-trichlorobenzene 3051.42
    4-methylpyridine 7057.12
    dibutyl ether 3856.29
    2,6-dimethyl-4-heptanol 1389.92
    DEF 6488.5
    dimethyl isosorbide 2869.48
    tetrachloroethylene 6101.13
    eugenol 1460.41
    triacetin 2432.44
    span 80 2170.41
    1,4-butanediol 1349.84
    1,1-dichloroethane 9040.54
    2-methyl-1-pentanol 3950.1
    methyl formate 2519.02
    2-methyl-1-butanol 5877.36
    n-decane 432.18
    butyronitrile 7435.48
    3,7-dimethyl-1-octanol 2154.96
    1-chlorooctane 1708.18
    1-chlorotetradecane 525.88
    n-nonane 494.56
    undecane 280.33
    tert-butylcyclohexane 882.59
    cyclooctane 762.96
    cyclopentanol 6777.41
    tetrahydropyran 12542.51
    tert-amyl methyl ether 5133.19
    2,5,8-trioxanonane 2806.12
    1-hexene 7436.6
    2-isopropoxyethanol 2639.48
    2,2,2-trifluoroethanol 1266.29
    methyl butyrate 5025.95

    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