Isoheptyl isobutyrate

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C11H22O2

    SMILES
    CC(C)CCCCOC(=O)C(C)C

  • Odor profile

    Fruity 93.85%
    Sweet 61.82%
    Herbal 60.87%
    Apple 59.72%
    Green 51.51%
    Oily 47.78%
    Floral 43.51%
    Winey 40.99%
    Banana 40.62%
    Tropical 40.09%

    Scent© AI

  • Properties

    XLogP3-AA
    3.7

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    208°C

    Flash point est.
    75.97 ˚C

  • Synonyms

    • isoheptyl isobutyrate
    • SCHEMBL7222773

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6560.49
    methanol 5455.4
    isopropanol 6314.71
    water 0.77
    ethyl acetate 6517.35
    n-propanol 4979.61
    acetone 7192.15
    n-butanol 4802.96
    acetonitrile 4749.65
    DMF 3944.26
    toluene 1607.19
    isobutanol 4534.49
    1,4-dioxane 5066.05
    methyl acetate 4192.89
    THF 6364.13
    2-butanone 5395.07
    n-pentanol 3352.24
    sec-butanol 5535.23
    n-hexane 1864.71
    ethylene glycol 395.95
    NMP 3135.39
    cyclohexane 1510.76
    DMSO 3176.41
    n-butyl acetate 6328.33
    n-octanol 2008.82
    chloroform 8871.02
    n-propyl acetate 4136.17
    acetic acid 4015.0
    dichloromethane 7119.44
    cyclohexanone 6592.91
    propylene glycol 954.96
    isopropyl acetate 4763.41
    DMAc 3160.05
    2-ethoxyethanol 3131.94
    isopentanol 5057.99
    n-heptane 659.0
    ethyl formate 3072.72
    1,2-dichloroethane 4899.1
    n-hexanol 3999.83
    2-methoxyethanol 4233.98
    isobutyl acetate 2739.18
    tetrachloromethane 1998.71
    n-pentyl acetate 3194.41
    transcutol 9306.69
    n-heptanol 1868.67
    ethylbenzene 1279.35
    MIBK 3367.41
    2-propoxyethanol 4301.25
    tert-butanol 7791.33
    MTBE 8183.85
    2-butoxyethanol 2648.87
    propionic acid 3066.12
    o-xylene 1266.07
    formic acid 754.23
    diethyl ether 6078.3
    m-xylene 1384.85
    p-xylene 1879.99
    chlorobenzene 2387.75
    dimethyl carbonate 752.4
    n-octane 330.17
    formamide 954.64
    cyclopentanone 4977.04
    2-pentanone 5129.11
    anisole 1934.72
    cyclopentyl methyl ether 3958.44
    gamma-butyrolactone 4824.45
    1-methoxy-2-propanol 3580.51
    pyridine 3550.07
    3-pentanone 3034.07
    furfural 3476.29
    n-dodecane 196.68
    diethylene glycol 1883.02
    diisopropyl ether 2342.89
    tert-amyl alcohol 6662.31
    acetylacetone 4203.22
    n-hexadecane 230.23
    acetophenone 1833.04
    methyl propionate 3122.21
    isopentyl acetate 5654.88
    trichloroethylene 8150.82
    n-nonanol 1613.05
    cyclohexanol 4230.1
    benzyl alcohol 1495.04
    2-ethylhexanol 2717.41
    isooctanol 1680.68
    dipropyl ether 3086.09
    1,2-dichlorobenzene 2179.77
    ethyl lactate 1042.82
    propylene carbonate 3196.54
    n-methylformamide 2056.57
    2-pentanol 4292.89
    n-pentane 1040.61
    1-propoxy-2-propanol 3864.34
    1-methoxy-2-propyl acetate 3607.98
    2-(2-methoxypropoxy) propanol 1842.65
    mesitylene 972.47
    ε-caprolactone 5377.4
    p-cymene 930.09
    epichlorohydrin 5524.94
    1,1,1-trichloroethane 6535.02
    2-aminoethanol 1331.54
    morpholine-4-carbaldehyde 3502.4
    sulfolane 4218.95
    2,2,4-trimethylpentane 578.11
    2-methyltetrahydrofuran 6212.06
    n-hexyl acetate 4064.11
    isooctane 502.33
    2-(2-butoxyethoxy)ethanol 2736.07
    sec-butyl acetate 3290.66
    tert-butyl acetate 4348.85
    decalin 707.26
    glycerin 897.04
    diglyme 4552.66
    acrylic acid 1809.76
    isopropyl myristate 1275.46
    n-butyric acid 6161.73
    acetyl acetate 2956.21
    di(2-ethylhexyl) phthalate 906.16
    ethyl propionate 3005.28
    nitromethane 4952.11
    1,2-diethoxyethane 4544.74
    benzonitrile 2560.77
    trioctyl phosphate 754.62
    1-bromopropane 4310.04
    gamma-valerolactone 5838.73
    n-decanol 1078.3
    triethyl phosphate 910.89
    4-methyl-2-pentanol 2446.14
    propionitrile 3701.38
    vinylene carbonate 2537.8
    1,1,2-trichlorotrifluoroethane 3393.69
    DMS 1738.92
    cumene 965.78
    2-octanol 1608.21
    2-hexanone 4035.58
    octyl acetate 1544.89
    limonene 1680.19
    1,2-dimethoxyethane 5246.06
    ethyl orthosilicate 1060.79
    tributyl phosphate 1037.82
    diacetone alcohol 3381.78
    N,N-dimethylaniline 1305.76
    acrylonitrile 3098.09
    aniline 1790.03
    1,3-propanediol 2431.92
    bromobenzene 2746.34
    dibromomethane 5513.36
    1,1,2,2-tetrachloroethane 7082.79
    2-methyl-cyclohexyl acetate 2126.23
    tetrabutyl urea 1146.13
    diisobutyl methanol 1463.45
    2-phenylethanol 1721.34
    styrene 1445.22
    dioctyl adipate 1486.67
    dimethyl sulfate 1067.29
    ethyl butyrate 3304.61
    methyl lactate 986.06
    butyl lactate 1855.03
    diethyl carbonate 1702.11
    propanediol butyl ether 2203.5
    triethyl orthoformate 1922.06
    p-tert-butyltoluene 886.67
    methyl 4-tert-butylbenzoate 1562.22
    morpholine 6032.36
    tert-butylamine 5424.55
    n-dodecanol 767.55
    dimethoxymethane 2586.36
    ethylene carbonate 2404.18
    cyrene 1239.87
    2-ethoxyethyl acetate 3001.02
    2-ethylhexyl acetate 4117.57
    1,2,4-trichlorobenzene 2345.35
    4-methylpyridine 4312.43
    dibutyl ether 3133.36
    2,6-dimethyl-4-heptanol 1463.45
    DEF 4463.98
    dimethyl isosorbide 2676.4
    tetrachloroethylene 4613.2
    eugenol 1421.53
    triacetin 2084.12
    span 80 1858.45
    1,4-butanediol 1136.42
    1,1-dichloroethane 6948.45
    2-methyl-1-pentanol 3347.05
    methyl formate 1459.6
    2-methyl-1-butanol 4360.09
    n-decane 404.57
    butyronitrile 5228.32
    3,7-dimethyl-1-octanol 2078.16
    1-chlorooctane 1561.68
    1-chlorotetradecane 494.82
    n-nonane 453.53
    undecane 267.1
    tert-butylcyclohexane 763.35
    cyclooctane 445.96
    cyclopentanol 3543.62
    tetrahydropyran 6958.09
    tert-amyl methyl ether 4813.21
    2,5,8-trioxanonane 2566.66
    1-hexene 4274.63
    2-isopropoxyethanol 2693.72
    2,2,2-trifluoroethanol 966.21
    methyl butyrate 4527.46

    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.) 0.02%