Heptyl isovalerate

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  • Identifiers

    CAS number
    56423-43-9

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCCOC(=O)CC(C)C

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 94.53%
    Green 81.32%
    Apple 67.31%
    Herbal 63.94%
    Sweet 55.46%
    Winey 53.72%
    Oily 50.27%
    Waxy 48.68%
    Banana 47.96%
    Pear 42.86%

     

    Flavor
    Fruity 76.21%
    Green 70.75%
    Sweet 51.11%
    Apple 48.33%
    Waxy 47.52%
    Tropical 45.87%
    Pineapple 43.5%
    Herbal 40.11%
    Floral 38.82%
    Pear 38.53%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    8.0 (neutral)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    235°C

    Flash point

    • 94.51 ˚C est.

  • Synonyms

    • Heptyl isovalerate
    • heptyl 3-methylbutanoate
    • 56423-43-9
    • Heptyl 3-methylbutyrate
    • Butanoic acid, 3-methyl-, heptyl ester
    • EINECS 260-170-9
    • heptyl isopentanoate
    • 479G1Y20YZ
    • N-HEPTYL ISOVALERATE
    • AI3-33615
    • DTXSID40204984
    • UNII-479G1Y20YZ
    • SCHEMBL4316279
    • DTXCID70127475
    • AKOS024335053
    • DB-319628
    • NS00022388
    • Q27259035
    • 260-170-9

  • Applications

    Heptyl isovalerate (CAS 56423-43-9) is an ester used primarily as a fragrance ingredient in perfumery and cosmetics. In fragrance applications, it serves as a note component and may act as a fixative to improve scent longevity. In cosmetics and personal care, it is used as a fragrance ingredient for products such as moisturizers, cleansers, and hair care. In household products, it can contribute a pleasant scent to detergents, cleaners, and air fresheners. It can also function as an intermediate in organic synthesis, supporting the preparation of other aroma-related esters and related specialty chemicals in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10334.17
    methanol 9538.66
    isopropanol 11182.87
    water 0.31
    ethyl acetate 7613.58
    n-propanol 9148.67
    acetone 14712.83
    n-butanol 8427.55
    acetonitrile 7339.4
    DMF 7375.39
    toluene 2627.67
    isobutanol 7631.36
    1,4-dioxane 7316.48
    methyl acetate 5169.85
    THF 12042.43
    2-butanone 8597.83
    n-pentanol 5298.37
    sec-butanol 8996.62
    n-hexane 3262.15
    ethylene glycol 623.89
    NMP 5452.42
    cyclohexane 3769.8
    DMSO 7775.69
    n-butyl acetate 7050.54
    n-octanol 2338.79
    chloroform 14553.88
    n-propyl acetate 5009.98
    acetic acid 6086.45
    dichloromethane 12329.22
    cyclohexanone 13786.35
    propylene glycol 1547.15
    isopropyl acetate 4935.1
    DMAc 3965.22
    2-ethoxyethanol 3405.62
    isopentanol 7436.29
    n-heptane 1039.51
    ethyl formate 3944.7
    1,2-dichloroethane 8604.03
    n-hexanol 5423.11
    2-methoxyethanol 5937.83
    isobutyl acetate 2766.8
    tetrachloromethane 2350.7
    n-pentyl acetate 3494.55
    transcutol 9748.9
    n-heptanol 1971.67
    ethylbenzene 1590.64
    MIBK 4265.49
    2-propoxyethanol 4859.98
    tert-butanol 10298.86
    MTBE 8688.97
    2-butoxyethanol 2555.97
    propionic acid 4679.54
    o-xylene 1487.66
    formic acid 955.44
    diethyl ether 8234.06
    m-xylene 1683.94
    p-xylene 2207.4
    chlorobenzene 4206.81
    dimethyl carbonate 969.2
    n-octane 384.24
    formamide 1363.77
    cyclopentanone 10190.53
    2-pentanone 8323.17
    anisole 2279.72
    cyclopentyl methyl ether 6715.21
    gamma-butyrolactone 8229.12
    1-methoxy-2-propanol 5077.53
    pyridine 7280.76
    3-pentanone 4551.84
    furfural 5431.78
    n-dodecane 208.98
    diethylene glycol 2043.96
    diisopropyl ether 2563.7
    tert-amyl alcohol 8321.54
    acetylacetone 5517.47
    n-hexadecane 252.18
    acetophenone 2121.68
    methyl propionate 4029.11
    isopentyl acetate 5470.29
    trichloroethylene 13526.94
    n-nonanol 1807.0
    cyclohexanol 8319.89
    benzyl alcohol 1994.5
    2-ethylhexanol 3113.68
    isooctanol 1648.08
    dipropyl ether 4053.18
    1,2-dichlorobenzene 3328.52
    ethyl lactate 1264.93
    propylene carbonate 4602.7
    n-methylformamide 3585.33
    2-pentanol 6899.45
    n-pentane 1855.45
    1-propoxy-2-propanol 4430.34
    1-methoxy-2-propyl acetate 3542.67
    2-(2-methoxypropoxy) propanol 1930.93
    mesitylene 1192.32
    ε-caprolactone 8410.32
    p-cymene 998.89
    epichlorohydrin 8809.56
    1,1,1-trichloroethane 9231.98
    2-aminoethanol 2053.07
    morpholine-4-carbaldehyde 4468.92
    sulfolane 8204.54
    2,2,4-trimethylpentane 613.74
    2-methyltetrahydrofuran 10637.49
    n-hexyl acetate 4794.63
    isooctane 521.08
    2-(2-butoxyethoxy)ethanol 2964.74
    sec-butyl acetate 3138.33
    tert-butyl acetate 4500.68
    decalin 1001.62
    glycerin 1328.39
    diglyme 4952.25
    acrylic acid 2871.96
    isopropyl myristate 1432.11
    n-butyric acid 9674.66
    acetyl acetate 3321.18
    di(2-ethylhexyl) phthalate 1009.9
    ethyl propionate 3500.46
    nitromethane 7771.96
    1,2-diethoxyethane 4522.59
    benzonitrile 3694.7
    trioctyl phosphate 825.04
    1-bromopropane 7164.92
    gamma-valerolactone 10036.38
    n-decanol 1172.88
    triethyl phosphate 977.59
    4-methyl-2-pentanol 2919.76
    propionitrile 5956.47
    vinylene carbonate 3651.48
    1,1,2-trichlorotrifluoroethane 5095.6
    DMS 1991.2
    cumene 1038.45
    2-octanol 1770.82
    2-hexanone 5813.37
    octyl acetate 1782.83
    limonene 2065.06
    1,2-dimethoxyethane 6837.49
    ethyl orthosilicate 1032.23
    tributyl phosphate 1157.08
    diacetone alcohol 3957.56
    N,N-dimethylaniline 1440.18
    acrylonitrile 5138.53
    aniline 3096.15
    1,3-propanediol 3561.02
    bromobenzene 4626.92
    dibromomethane 9741.6
    1,1,2,2-tetrachloroethane 11641.52
    2-methyl-cyclohexyl acetate 2255.36
    tetrabutyl urea 1400.14
    diisobutyl methanol 1683.21
    2-phenylethanol 2065.82
    styrene 2070.03
    dioctyl adipate 1760.23
    dimethyl sulfate 1452.62
    ethyl butyrate 3566.86
    methyl lactate 1440.01
    butyl lactate 2210.29
    diethyl carbonate 1778.0
    propanediol butyl ether 2590.73
    triethyl orthoformate 1935.02
    p-tert-butyltoluene 929.67
    methyl 4-tert-butylbenzoate 1687.29
    morpholine 10733.58
    tert-butylamine 6923.14
    n-dodecanol 840.82
    dimethoxymethane 3738.92
    ethylene carbonate 3644.04
    cyrene 1398.78
    2-ethoxyethyl acetate 2979.73
    2-ethylhexyl acetate 3981.23
    1,2,4-trichlorobenzene 3570.65
    4-methylpyridine 7075.84
    dibutyl ether 3985.84
    2,6-dimethyl-4-heptanol 1683.21
    DEF 6395.59
    dimethyl isosorbide 2909.28
    tetrachloroethylene 7185.38
    eugenol 1589.53
    triacetin 2482.74
    span 80 2295.48
    1,4-butanediol 1356.05
    1,1-dichloroethane 10906.66
    2-methyl-1-pentanol 4414.41
    methyl formate 2308.07
    2-methyl-1-butanol 6516.69
    n-decane 458.17
    butyronitrile 8662.55
    3,7-dimethyl-1-octanol 2250.4
    1-chlorooctane 1864.28
    1-chlorotetradecane 583.05
    n-nonane 537.3
    undecane 292.44
    tert-butylcyclohexane 906.0
    cyclooctane 822.69
    cyclopentanol 7344.3
    tetrahydropyran 13949.15
    tert-amyl methyl ether 5031.1
    2,5,8-trioxanonane 2814.94
    1-hexene 7241.77
    2-isopropoxyethanol 2645.15
    2,2,2-trifluoroethanol 1251.56
    methyl butyrate 5615.28

    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