Heptyl 2-methylbutanoate

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  • Identifiers

    CAS number
    50862-12-9

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCCOC(=O)C(C)CC

    Retention indicies (RI)

    • Carbowax: 1518.0

  • Odor profile

    Fruity 91.7%
    Green 79.54%
    Herbal 64.46%
    Apple 61.73%
    Waxy 56.6%
    Oily 53.05%
    Fatty 52.5%
    Sweet 46.79%
    Winey 46.75%
    Floral 45.31%

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  • Properties

    XLogP3-AA
    4.4

    pKa est.
    8.15 (weak base)

    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 est.
    94.44 ˚C

  • Synonyms

    • Heptyl 2-methylbutyrate
    • heptyl 2-methylbutanoate
    • 50862-12-9
    • Butanoic acid, 2-methyl-, heptyl ester
    • N95W4686QB
    • EINECS 256-811-7
    • AI3-33624
    • N-HEPTYL 2-METHYLBUTYRATE
    • DTXSID80866166
    • heptyl 2-methyl butyrate
    • SCHEMBL309381
    • UNII-N95W4686QB
    • DTXCID80814485
    • DB-265172
    • NS00057004
    • 256-811-7

  • Applications

    Heptyl 2-methylbutanoate (CAS 50862-12-9) is a fruity, slightly creamy aliphatic ester of medium-to-low volatility, used mainly as a fragrance and odor modulator in perfumes, personal care, household cleaners, and air-care products; in flavor applications it can be dosed at trace levels to impart apple/pear/banana/pineapple and buttery-toffee nuances and to round fruit profiles where permitted by local regulations; its high boiling point provides substantivity and thermal robustness in soaps, candles, and other demanding matrices; it is also employed as an analytical reference in aroma research, as a building block for longer-chain ester derivatives, and as a low-odor solvent/co-solvent in coatings/inks/additives, subject to formulation compatibility checks, controlled use levels, and compliance with IFRA and applicable safety regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22756.17
    methanol 21924.93
    isopropanol 21389.81
    water 0.53
    ethyl acetate 26913.75
    n-propanol 19480.74
    acetone 36844.53
    n-butanol 17524.82
    acetonitrile 30685.91
    DMF 17502.28
    toluene 7689.45
    isobutanol 16099.18
    1,4-dioxane 19660.94
    methyl acetate 17848.82
    THF 20364.13
    2-butanone 26390.6
    n-pentanol 11506.26
    sec-butanol 19840.21
    n-hexane 5903.07
    ethylene glycol 776.71
    NMP 11200.46
    cyclohexane 7309.08
    DMSO 15584.36
    n-butyl acetate 23231.21
    n-octanol 5132.55
    chloroform 34002.47
    n-propyl acetate 18249.59
    acetic acid 11662.07
    dichloromethane 33186.66
    cyclohexanone 31168.38
    propylene glycol 1807.63
    isopropyl acetate 16116.82
    DMAc 10481.02
    2-ethoxyethanol 9169.53
    isopentanol 16607.46
    n-heptane 2024.19
    ethyl formate 12819.5
    1,2-dichloroethane 24596.89
    n-hexanol 10574.48
    2-methoxyethanol 13227.19
    isobutyl acetate 9047.76
    tetrachloromethane 6703.13
    n-pentyl acetate 11932.74
    transcutol 24437.67
    n-heptanol 4638.1
    ethylbenzene 4957.87
    MIBK 10753.69
    2-propoxyethanol 10741.39
    tert-butanol 22766.88
    MTBE 29180.55
    2-butoxyethanol 6361.51
    propionic acid 10497.95
    o-xylene 4205.53
    formic acid 1779.66
    diethyl ether 29302.12
    m-xylene 4308.48
    p-xylene 6763.75
    chlorobenzene 12133.98
    dimethyl carbonate 2577.92
    n-octane 859.02
    formamide 3661.79
    cyclopentanone 22062.08
    2-pentanone 23048.19
    anisole 7368.42
    cyclopentyl methyl ether 14570.96
    gamma-butyrolactone 19285.37
    1-methoxy-2-propanol 9850.83
    pyridine 22571.48
    3-pentanone 13569.44
    furfural 12357.53
    n-dodecane 434.54
    diethylene glycol 3682.63
    diisopropyl ether 7468.97
    tert-amyl alcohol 19872.01
    acetylacetone 14676.38
    n-hexadecane 529.23
    acetophenone 6552.83
    methyl propionate 12549.25
    isopentyl acetate 17115.04
    trichloroethylene 37138.33
    n-nonanol 3957.3
    cyclohexanol 16429.95
    benzyl alcohol 5065.6
    2-ethylhexanol 7402.33
    isooctanol 4173.41
    dipropyl ether 10551.12
    1,2-dichlorobenzene 9082.38
    ethyl lactate 2996.84
    propylene carbonate 9900.37
    n-methylformamide 10247.51
    2-pentanol 14588.57
    n-pentane 3592.72
    1-propoxy-2-propanol 9807.16
    1-methoxy-2-propyl acetate 9005.74
    2-(2-methoxypropoxy) propanol 3727.67
    mesitylene 2819.67
    ε-caprolactone 22285.25
    p-cymene 2542.91
    epichlorohydrin 22098.07
    1,1,1-trichloroethane 24931.57
    2-aminoethanol 3246.66
    morpholine-4-carbaldehyde 10341.91
    sulfolane 14345.39
    2,2,4-trimethylpentane 1426.4
    2-methyltetrahydrofuran 24722.21
    n-hexyl acetate 12303.59
    isooctane 1112.61
    2-(2-butoxyethoxy)ethanol 5862.52
    sec-butyl acetate 11376.75
    tert-butyl acetate 12430.61
    decalin 2243.1
    glycerin 1646.47
    diglyme 12357.18
    acrylic acid 6114.33
    isopropyl myristate 3133.96
    n-butyric acid 21712.68
    acetyl acetate 9814.77
    di(2-ethylhexyl) phthalate 1970.7
    ethyl propionate 12706.13
    nitromethane 22106.66
    1,2-diethoxyethane 16844.62
    benzonitrile 11298.18
    trioctyl phosphate 1671.07
    1-bromopropane 20139.2
    gamma-valerolactone 22299.18
    n-decanol 2434.59
    triethyl phosphate 2382.12
    4-methyl-2-pentanol 6307.15
    propionitrile 21050.22
    vinylene carbonate 8828.03
    1,1,2-trichlorotrifluoroethane 10552.19
    DMS 4986.03
    cumene 2942.47
    2-octanol 4395.83
    2-hexanone 16484.99
    octyl acetate 3857.06
    limonene 4691.06
    1,2-dimethoxyethane 19908.67
    ethyl orthosilicate 2555.47
    tributyl phosphate 2439.68
    diacetone alcohol 8264.81
    N,N-dimethylaniline 4105.66
    acrylonitrile 18284.81
    aniline 8711.38
    1,3-propanediol 6533.25
    bromobenzene 13520.37
    dibromomethane 25464.37
    1,1,2,2-tetrachloroethane 28695.52
    2-methyl-cyclohexyl acetate 5182.7
    tetrabutyl urea 2857.86
    diisobutyl methanol 3538.99
    2-phenylethanol 4894.35
    styrene 6958.95
    dioctyl adipate 3488.3
    dimethyl sulfate 3143.89
    ethyl butyrate 11673.71
    methyl lactate 2681.7
    butyl lactate 5295.16
    diethyl carbonate 5301.48
    propanediol butyl ether 4764.61
    triethyl orthoformate 5443.89
    p-tert-butyltoluene 2253.7
    methyl 4-tert-butylbenzoate 3868.25
    morpholine 27294.48
    tert-butylamine 16732.72
    n-dodecanol 1648.4
    dimethoxymethane 9446.45
    ethylene carbonate 9246.77
    cyrene 2534.71
    2-ethoxyethyl acetate 9971.78
    2-ethylhexyl acetate 12174.75
    1,2,4-trichlorobenzene 9032.52
    4-methylpyridine 23276.9
    dibutyl ether 11219.8
    2,6-dimethyl-4-heptanol 3538.99
    DEF 20015.97
    dimethyl isosorbide 5705.23
    tetrachloroethylene 18055.43
    eugenol 3556.53
    triacetin 5235.28
    span 80 3965.88
    1,4-butanediol 2634.68
    1,1-dichloroethane 31498.07
    2-methyl-1-pentanol 10695.01
    methyl formate 6312.73
    2-methyl-1-butanol 15293.97
    n-decane 1018.44
    butyronitrile 27036.33
    3,7-dimethyl-1-octanol 4984.27
    1-chlorooctane 4373.01
    1-chlorotetradecane 1175.41
    n-nonane 1167.06
    undecane 618.88
    tert-butylcyclohexane 1956.5
    cyclooctane 1630.87
    cyclopentanol 12989.4
    tetrahydropyran 34643.31
    tert-amyl methyl ether 15382.15
    2,5,8-trioxanonane 5758.76
    1-hexene 16733.13
    2-isopropoxyethanol 7174.15
    2,2,2-trifluoroethanol 2469.37
    methyl butyrate 20725.75

    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
Shanqiu Anaphalis margaritacea (L.) Benth.et Hook.(Shanqiu),fam.Asteraceae (Comp.) 1.35%