Isopropyl hexanoate

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  • Identifiers

    CAS number
    2311-46-8

    Molecular formula
    C9H18O2

    SMILES
    CCCCCC(=O)OC(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 847.0
    • Carbowax: 1195.0

  • Odor profile

    Fragrance
    Fruity 97.87%
    Pineapple 69.37%
    Apple 67.13%
    Green 63.35%
    Sweet 60.55%
    Banana 59.18%
    Winey 48.78%
    Tropical 47.97%
    Ripe 47.57%
    Cheesy 44.11%

     

    Flavor
    Fruity 86.53%
    Pineapple 67.48%
    Sweet 49.16%
    Green 48.36%
    Tropical 45.56%
    Banana 43.12%
    Apple 41.92%
    Fruit 40.97%
    Herbal 38.75%
    Ripe 37.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.44 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 172.00 to 173.00 °C. @ 760.00 mm Hg

    Flash point

    • 59.57 ˚C est.

    Solubility expt.

    • almost insoluble in water; soluble in alcohol

  • Synonyms

    • ISOPROPYL HEXANOATE
    • 2311-46-8
    • n-Caproic acid isopropyl ester
    • Isopropyl caproate
    • propan-2-yl hexanoate
    • Hexanoic acid, 1-methylethyl ester
    • Hexanoic acid, isopropyl ester
    • Isopropyl hexylate
    • 1-Methylethyl hexanoate
    • Isopropyl capronate
    • iso-Propyl n-hexanoate
    • FEMA No. 2950
    • UNII-84AO2UI60U
    • 84AO2UI60U
    • n-C5H11C(O)OCH(CH3)2
    • EINECS 219-000-9
    • WE(2:0(1Me)/6:0)
    • Hexanoic Acid Isopropyl Ester
    • AI3-06020
    • FEMA 2950
    • DTXSID90177674
    • ISOPROPYL HEXANOATE [FHFI]
    • Isopropyl hexanoate (natural)
    • N-CAPROICACIDISOPROPYLESTER
    • Hexanoic acid,1-methylethyl ester
    • MFCD00059436
    • Isopropyl hexanoic acid
    • Isopropyl hexanoate (natural)
    • SCHEMBL121439
    • DTXCID50100165
    • CHEBI:179876
    • LMFA07010676
    • AKOS008948028
    • AS-75491
    • CS-0188251
    • NS00012734
    • D89305
    • Q27269516
    • 219-000-9

  • Applications

    Isopropyl hexanoate (CAS number: 2311-46-8) is commonly used as a fragrance ingredient and odorant in perfumery, contributing a fruity note; it also functions as a solvent and processing aid in cosmetics and personal care formulations, in household cleaning products, and as a solvent for coatings and inks in industrial manufacturing, with potential use as a processing aid or additive in plastics and resin systems under appropriate regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5063.15
    methanol 5943.54
    isopropanol 4560.57
    water 3.32
    ethyl acetate 2830.15
    n-propanol 3788.21
    acetone 4707.56
    n-butanol 3687.97
    acetonitrile 3129.67
    DMF 3954.04
    toluene 1157.42
    isobutanol 3154.57
    1,4-dioxane 3982.28
    methyl acetate 2005.24
    THF 5671.29
    2-butanone 2649.35
    n-pentanol 2267.25
    sec-butanol 3642.72
    n-hexane 1388.46
    ethylene glycol 741.74
    NMP 3636.08
    cyclohexane 1626.66
    DMSO 3436.64
    n-butyl acetate 2488.52
    n-octanol 1340.34
    chloroform 7028.0
    n-propyl acetate 1410.42
    acetic acid 5032.23
    dichloromethane 5228.83
    cyclohexanone 4707.67
    propylene glycol 1284.71
    isopropyl acetate 1838.12
    DMAc 2675.16
    2-ethoxyethanol 1714.12
    isopentanol 3118.24
    n-heptane 534.64
    ethyl formate 1631.81
    1,2-dichloroethane 3004.73
    n-hexanol 3061.54
    2-methoxyethanol 3122.23
    isobutyl acetate 937.24
    tetrachloromethane 1118.13
    n-pentyl acetate 1423.78
    transcutol 4664.61
    n-heptanol 991.64
    ethylbenzene 696.35
    MIBK 1501.18
    2-propoxyethanol 2841.78
    tert-butanol 4721.66
    MTBE 3260.35
    2-butoxyethanol 1273.89
    propionic acid 2707.27
    o-xylene 715.76
    formic acid 1100.09
    diethyl ether 3029.84
    m-xylene 799.08
    p-xylene 978.82
    chlorobenzene 1770.33
    dimethyl carbonate 564.63
    n-octane 197.14
    formamide 1047.53
    cyclopentanone 3942.17
    2-pentanone 2607.7
    anisole 1061.45
    cyclopentyl methyl ether 2789.82
    gamma-butyrolactone 4102.66
    1-methoxy-2-propanol 2542.44
    pyridine 2996.19
    3-pentanone 1645.86
    furfural 2700.95
    n-dodecane 142.84
    diethylene glycol 1525.57
    diisopropyl ether 967.46
    tert-amyl alcohol 3687.56
    acetylacetone 2361.44
    n-hexadecane 161.92
    acetophenone 956.63
    methyl propionate 1666.57
    isopentyl acetate 2095.87
    trichloroethylene 5235.02
    n-nonanol 1069.98
    cyclohexanol 3851.59
    benzyl alcohol 1023.77
    2-ethylhexanol 1538.5
    isooctanol 780.03
    dipropyl ether 1552.43
    1,2-dichlorobenzene 1418.3
    ethyl lactate 538.31
    propylene carbonate 2275.89
    n-methylformamide 1997.74
    2-pentanol 2766.4
    n-pentane 928.64
    1-propoxy-2-propanol 2193.33
    1-methoxy-2-propyl acetate 1529.52
    2-(2-methoxypropoxy) propanol 1108.57
    mesitylene 547.91
    ε-caprolactone 3704.0
    p-cymene 468.22
    epichlorohydrin 3647.39
    1,1,1-trichloroethane 3277.76
    2-aminoethanol 1549.88
    morpholine-4-carbaldehyde 2839.96
    sulfolane 4126.8
    2,2,4-trimethylpentane 328.37
    2-methyltetrahydrofuran 4515.17
    n-hexyl acetate 2334.89
    isooctane 239.36
    2-(2-butoxyethoxy)ethanol 1604.79
    sec-butyl acetate 1026.87
    tert-butyl acetate 1779.87
    decalin 479.3
    glycerin 1223.45
    diglyme 2363.54
    acrylic acid 2039.43
    isopropyl myristate 711.05
    n-butyric acid 4377.61
    acetyl acetate 1533.17
    di(2-ethylhexyl) phthalate 615.24
    ethyl propionate 1146.11
    nitromethane 4302.81
    1,2-diethoxyethane 1917.69
    benzonitrile 1621.1
    trioctyl phosphate 484.24
    1-bromopropane 2572.34
    gamma-valerolactone 4185.42
    n-decanol 722.25
    triethyl phosphate 510.27
    4-methyl-2-pentanol 1260.58
    propionitrile 2343.49
    vinylene carbonate 1934.18
    1,1,2-trichlorotrifluoroethane 2545.26
    DMS 1023.32
    cumene 476.66
    2-octanol 844.34
    2-hexanone 1697.18
    octyl acetate 922.81
    limonene 945.98
    1,2-dimethoxyethane 3071.27
    ethyl orthosilicate 528.59
    tributyl phosphate 628.05
    diacetone alcohol 1739.23
    N,N-dimethylaniline 757.54
    acrylonitrile 2227.71
    aniline 1457.92
    1,3-propanediol 2090.22
    bromobenzene 1960.7
    dibromomethane 4065.56
    1,1,2,2-tetrachloroethane 4646.89
    2-methyl-cyclohexyl acetate 1027.96
    tetrabutyl urea 781.71
    diisobutyl methanol 723.52
    2-phenylethanol 1129.31
    styrene 868.92
    dioctyl adipate 941.4
    dimethyl sulfate 883.47
    ethyl butyrate 1198.93
    methyl lactate 782.07
    butyl lactate 991.9
    diethyl carbonate 721.14
    propanediol butyl ether 1458.77
    triethyl orthoformate 813.62
    p-tert-butyltoluene 451.15
    methyl 4-tert-butylbenzoate 932.63
    morpholine 4797.2
    tert-butylamine 3165.63
    n-dodecanol 530.67
    dimethoxymethane 1868.3
    ethylene carbonate 1781.71
    cyrene 853.86
    2-ethoxyethyl acetate 1350.05
    2-ethylhexyl acetate 1513.38
    1,2,4-trichlorobenzene 1500.33
    4-methylpyridine 2989.3
    dibutyl ether 1655.64
    2,6-dimethyl-4-heptanol 723.52
    DEF 2628.64
    dimethyl isosorbide 1700.98
    tetrachloroethylene 3057.18
    eugenol 871.11
    triacetin 1354.71
    span 80 1316.4
    1,4-butanediol 862.37
    1,1-dichloroethane 3880.64
    2-methyl-1-pentanol 1895.48
    methyl formate 1368.44
    2-methyl-1-butanol 2856.51
    n-decane 268.99
    butyronitrile 3239.55
    3,7-dimethyl-1-octanol 1205.4
    1-chlorooctane 924.5
    1-chlorotetradecane 316.91
    n-nonane 299.03
    undecane 183.7
    tert-butylcyclohexane 446.26
    cyclooctane 375.38
    cyclopentanol 3593.22
    tetrahydropyran 5276.24
    tert-amyl methyl ether 2127.26
    2,5,8-trioxanonane 1591.2
    1-hexene 2604.42
    2-isopropoxyethanol 1278.54
    2,2,2-trifluoroethanol 1029.11
    methyl butyrate 1744.38

    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

Botanical

Name CAS Botanical Proportion
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%