sec-Heptyl isovalerate

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  • Identifiers

    CAS number
    238757-71-6

    Molecular formula
    C12H24O2

    SMILES
    CCCCCC(C)OC(=O)CC(C)C

  • Odor profile

    Fragrance
    Fruity 93.54%
    Green 71.09%
    Apple 62.32%
    Herbal 59.16%
    Winey 45.87%
    Banana 42.98%
    Oily 42.46%
    Sweet 40.6%
    Floral 38.29%
    Pear 38.11%

     

    Flavor
    Fruity 73.16%
    Green 65.77%
    Tropical 42.83%
    Herbal 41.6%
    Pineapple 37.34%
    Oily 34.79%
    Apple 33.38%
    Sweet 32.1%
    Fresh 29.7%
    Banana 28.03%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.02 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    220°C

    Flash point

    • 85.47 ˚C est.

  • Synonyms

    • heptan-2-yl 3-methylbutanoate
    • 238757-71-6
    • sec-Heptyl isovalerate
    • 2-Heptanyl 3-methylbutanoate
    • DTXSID501020161
    • NS00126343

  • Applications

    sec-Heptyl isovalerate is primarily used as a fragrance ingredient in perfumes and cosmetics, contributing fruity and green notes in middle and final notes. It is also evaluated as a fragrance component in household products such as air fresheners and cleaners, depending on formulation. In the polymers/plastics sector, the ester may serve as a plasticizer or processing aid in certain polymer formulations. In coatings, inks, and adhesives, it can be used as a fragrance additive or a light solvent to adjust odor profile and volatility. In the food and flavor sectors, it may be considered for use as a flavor/aroma ingredient where permitted by regulations. It may also act as an intermediate in the synthesis of fragrance compounds or other chemicals, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11409.61
    methanol 11976.73
    isopropanol 11299.09
    water 2.06
    ethyl acetate 5233.86
    n-propanol 8659.19
    acetone 9894.03
    n-butanol 8437.91
    acetonitrile 5912.2
    DMF 6295.84
    toluene 2235.72
    isobutanol 7428.64
    1,4-dioxane 7709.32
    methyl acetate 3433.45
    THF 11596.99
    2-butanone 5631.41
    n-pentanol 5481.43
    sec-butanol 8583.55
    n-hexane 3124.45
    ethylene glycol 898.2
    NMP 5036.79
    cyclohexane 4394.64
    DMSO 6058.9
    n-butyl acetate 5847.39
    n-octanol 2767.49
    chloroform 13362.52
    n-propyl acetate 3213.72
    acetic acid 7335.53
    dichloromethane 9738.66
    cyclohexanone 11009.41
    propylene glycol 2030.75
    isopropyl acetate 3584.8
    DMAc 3469.51
    2-ethoxyethanol 3080.39
    isopentanol 6859.73
    n-heptane 1343.81
    ethyl formate 3494.95
    1,2-dichloroethane 5905.0
    n-hexanol 6896.84
    2-methoxyethanol 5667.89
    isobutyl acetate 2171.93
    tetrachloromethane 2055.09
    n-pentyl acetate 2992.05
    transcutol 7910.8
    n-heptanol 2299.03
    ethylbenzene 1361.94
    MIBK 3121.46
    2-propoxyethanol 5212.78
    tert-butanol 9540.59
    MTBE 6679.96
    2-butoxyethanol 2497.74
    propionic acid 4328.51
    o-xylene 1272.77
    formic acid 1463.07
    diethyl ether 6405.87
    m-xylene 1419.64
    p-xylene 2048.16
    chlorobenzene 3577.33
    dimethyl carbonate 871.89
    n-octane 460.15
    formamide 1469.45
    cyclopentanone 7566.45
    2-pentanone 5379.65
    anisole 1903.63
    cyclopentyl methyl ether 5448.68
    gamma-butyrolactone 6755.12
    1-methoxy-2-propanol 4538.52
    pyridine 6342.83
    3-pentanone 3111.97
    furfural 4654.03
    n-dodecane 276.38
    diethylene glycol 2294.13
    diisopropyl ether 2118.53
    tert-amyl alcohol 7598.31
    acetylacetone 4107.23
    n-hexadecane 325.55
    acetophenone 1720.4
    methyl propionate 2794.87
    isopentyl acetate 4696.76
    trichloroethylene 9644.64
    n-nonanol 2119.31
    cyclohexanol 8413.7
    benzyl alcohol 1899.9
    2-ethylhexanol 3567.31
    isooctanol 1696.53
    dipropyl ether 3583.44
    1,2-dichlorobenzene 2621.84
    ethyl lactate 1079.05
    propylene carbonate 4237.8
    n-methylformamide 3294.11
    2-pentanol 6257.08
    n-pentane 2009.6
    1-propoxy-2-propanol 4316.66
    1-methoxy-2-propyl acetate 2816.18
    2-(2-methoxypropoxy) propanol 1781.84
    mesitylene 994.03
    ε-caprolactone 7184.67
    p-cymene 940.04
    epichlorohydrin 6709.73
    1,1,1-trichloroethane 6397.65
    2-aminoethanol 2428.0
    morpholine-4-carbaldehyde 4187.73
    sulfolane 6340.18
    2,2,4-trimethylpentane 635.26
    2-methyltetrahydrofuran 9058.65
    n-hexyl acetate 4571.3
    isooctane 517.95
    2-(2-butoxyethoxy)ethanol 2832.89
    sec-butyl acetate 2178.23
    tert-butyl acetate 3445.43
    decalin 985.83
    glycerin 1684.86
    diglyme 4159.7
    acrylic acid 2776.78
    isopropyl myristate 1373.01
    n-butyric acid 9066.98
    acetyl acetate 2578.63
    di(2-ethylhexyl) phthalate 976.98
    ethyl propionate 2253.31
    nitromethane 6682.42
    1,2-diethoxyethane 3479.28
    benzonitrile 3282.11
    trioctyl phosphate 886.68
    1-bromopropane 5324.43
    gamma-valerolactone 8069.73
    n-decanol 1382.04
    triethyl phosphate 846.47
    4-methyl-2-pentanol 2665.74
    propionitrile 4688.98
    vinylene carbonate 3447.04
    1,1,2-trichlorotrifluoroethane 4321.84
    DMS 1596.34
    cumene 927.22
    2-octanol 1983.23
    2-hexanone 4070.82
    octyl acetate 1790.49
    limonene 1999.98
    1,2-dimethoxyethane 6066.85
    ethyl orthosilicate 902.05
    tributyl phosphate 1130.2
    diacetone alcohol 3252.66
    N,N-dimethylaniline 1292.85
    acrylonitrile 3907.54
    aniline 2794.47
    1,3-propanediol 3982.67
    bromobenzene 3833.34
    dibromomethane 7942.95
    1,1,2,2-tetrachloroethane 8557.11
    2-methyl-cyclohexyl acetate 1978.53
    tetrabutyl urea 1400.87
    diisobutyl methanol 1635.75
    2-phenylethanol 2169.67
    styrene 1678.71
    dioctyl adipate 1677.94
    dimethyl sulfate 1219.34
    ethyl butyrate 2798.65
    methyl lactate 1229.02
    butyl lactate 1998.31
    diethyl carbonate 1476.94
    propanediol butyl ether 2683.47
    triethyl orthoformate 1637.59
    p-tert-butyltoluene 885.1
    methyl 4-tert-butylbenzoate 1585.09
    morpholine 10021.99
    tert-butylamine 6671.56
    n-dodecanol 1004.18
    dimethoxymethane 3270.75
    ethylene carbonate 3528.93
    cyrene 1339.92
    2-ethoxyethyl acetate 2429.2
    2-ethylhexyl acetate 3459.64
    1,2,4-trichlorobenzene 2840.76
    4-methylpyridine 6134.42
    dibutyl ether 3471.48
    2,6-dimethyl-4-heptanol 1635.75
    DEF 4479.86
    dimethyl isosorbide 2686.37
    tetrachloroethylene 5595.27
    eugenol 1422.62
    triacetin 2146.7
    span 80 2356.36
    1,4-butanediol 1552.02
    1,1-dichloroethane 7664.64
    2-methyl-1-pentanol 4258.35
    methyl formate 2231.96
    2-methyl-1-butanol 6161.34
    n-decane 577.45
    butyronitrile 7507.3
    3,7-dimethyl-1-octanol 2266.46
    1-chlorooctane 1883.22
    1-chlorotetradecane 640.93
    n-nonane 670.39
    undecane 375.6
    tert-butylcyclohexane 890.59
    cyclooctane 936.42
    cyclopentanol 7403.16
    tetrahydropyran 12487.01
    tert-amyl methyl ether 3991.53
    2,5,8-trioxanonane 2546.3
    1-hexene 6076.0
    2-isopropoxyethanol 2268.37
    2,2,2-trifluoroethanol 1373.07
    methyl butyrate 3828.97

    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