1,5-Dimethylhex-4-enyl isobutyrate

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  • Identifiers

    CAS number
    85030-17-7

    Molecular formula
    C12H22O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 90.31%
    Green 72.08%
    Floral 67.31%
    Sweet 58.24%
    Tropical 55.53%
    Apple 55.06%
    Citrus 54.67%
    Rose 52.13%
    Herbal 45.13%
    Pear 44.08%

     

    Flavor
    Fruity 83.83%
    Green 66.14%
    Sweet 66.04%
    Floral 53.67%
    Tropical 52.11%
    Rose 45.51%
    Citrus 42.5%
    Apple 41.42%
    Herbal 40.05%
    Berry 37.72%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    9.26 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    216°C

    Flash point

    • 84.6 ˚C est.

  • Synonyms

    • 1,5-Dimethylhex-4-enyl isobutyrate
    • 85030-17-7
    • EINECS 285-142-3
    • 6-methylhept-5-en-2-yl 2-methylpropanoate
    • CWJWFQLLHBGAOJ-UHFFFAOYSA-N
    • DTXSID201005396
    • NS00060983
    • 85030-17-7

  • Applications

    1,5-Dimethylhex-4-enyl isobutyrate (CAS 85030-17-7) is used in fragrance chemistry as a fragrance ingredient and synthesis intermediate, contributing to aroma profiles and serving as a carrier for other odorants. It is also encountered in cosmetics/personal care formulations as a scent component and in household products as a fragrance additive. In industrial applications it can function as a processing aid or solvent in coatings, inks, and plastics formulations, and it may be a building block for synthesis of polymers and specialty chemicals. These uses are typically pursued within regulatory limits for fragrance materials and are subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1576.82
    methanol 1282.77
    isopropanol 1945.89
    water 1.05
    ethyl acetate 1537.55
    n-propanol 1447.79
    acetone 1685.91
    n-butanol 1670.53
    acetonitrile 1273.22
    DMF 1447.79
    toluene 1047.97
    isobutanol 1592.85
    1,4-dioxane 2064.07
    methyl acetate 1168.96
    THF 2491.04
    2-butanone 1587.55
    n-pentanol 1457.83
    sec-butanol 2168.68
    n-hexane 1204.28
    ethylene glycol 139.25
    NMP 1569.25
    cyclohexane 977.51
    DMSO 1006.12
    n-butyl acetate 1863.09
    n-octanol 1257.87
    chloroform 4920.33
    n-propyl acetate 1130.08
    acetic acid 1100.94
    dichloromethane 3424.32
    cyclohexanone 2348.7
    propylene glycol 382.22
    isopropyl acetate 1265.69
    DMAc 1656.77
    2-ethoxyethanol 1129.01
    isopentanol 1845.1
    n-heptane 515.51
    ethyl formate 825.63
    1,2-dichloroethane 1820.4
    n-hexanol 1972.06
    2-methoxyethanol 1295.23
    isobutyl acetate 851.47
    tetrachloromethane 977.46
    n-pentyl acetate 1255.28
    transcutol 2969.5
    n-heptanol 1052.89
    ethylbenzene 867.81
    MIBK 1083.66
    2-propoxyethanol 1605.27
    tert-butanol 2747.4
    MTBE 2777.87
    2-butoxyethanol 1124.5
    propionic acid 920.66
    o-xylene 857.26
    formic acid 201.55
    diethyl ether 1767.76
    m-xylene 901.76
    p-xylene 1215.54
    chlorobenzene 1174.28
    dimethyl carbonate 329.05
    n-octane 267.98
    formamide 245.64
    cyclopentanone 1865.42
    2-pentanone 1460.92
    anisole 1046.52
    cyclopentyl methyl ether 1613.25
    gamma-butyrolactone 1798.68
    1-methoxy-2-propanol 1243.74
    pyridine 1477.27
    3-pentanone 1049.76
    furfural 1396.43
    n-dodecane 183.36
    diethylene glycol 765.34
    diisopropyl ether 871.61
    tert-amyl alcohol 2786.84
    acetylacetone 1288.85
    n-hexadecane 204.38
    acetophenone 969.61
    methyl propionate 903.89
    isopentyl acetate 1786.73
    trichloroethylene 3422.56
    n-nonanol 1008.49
    cyclohexanol 1907.92
    benzyl alcohol 855.35
    2-ethylhexanol 1354.14
    isooctanol 908.01
    dipropyl ether 1170.22
    1,2-dichlorobenzene 1107.54
    ethyl lactate 468.33
    propylene carbonate 1303.7
    n-methylformamide 563.21
    2-pentanol 1657.9
    n-pentane 670.77
    1-propoxy-2-propanol 1390.21
    1-methoxy-2-propyl acetate 1160.29
    2-(2-methoxypropoxy) propanol 942.57
    mesitylene 614.76
    ε-caprolactone 2105.04
    p-cymene 573.37
    epichlorohydrin 1977.81
    1,1,1-trichloroethane 2703.99
    2-aminoethanol 436.78
    morpholine-4-carbaldehyde 1594.45
    sulfolane 1761.58
    2,2,4-trimethylpentane 398.33
    2-methyltetrahydrofuran 2575.15
    n-hexyl acetate 1910.6
    isooctane 292.31
    2-(2-butoxyethoxy)ethanol 1214.48
    sec-butyl acetate 947.75
    tert-butyl acetate 1328.37
    decalin 468.57
    glycerin 366.32
    diglyme 1848.79
    acrylic acid 623.51
    isopropyl myristate 678.44
    n-butyric acid 1685.73
    acetyl acetate 928.09
    di(2-ethylhexyl) phthalate 541.7
    ethyl propionate 889.35
    nitromethane 1175.22
    1,2-diethoxyethane 1451.64
    benzonitrile 1193.82
    trioctyl phosphate 436.5
    1-bromopropane 1844.26
    gamma-valerolactone 2143.24
    n-decanol 709.29
    triethyl phosphate 475.65
    4-methyl-2-pentanol 1005.85
    propionitrile 1181.37
    vinylene carbonate 1106.85
    1,1,2-trichlorotrifluoroethane 1315.03
    DMS 809.47
    cumene 654.71
    2-octanol 965.52
    2-hexanone 1344.27
    octyl acetate 860.06
    limonene 961.48
    1,2-dimethoxyethane 1877.13
    ethyl orthosilicate 514.33
    tributyl phosphate 553.33
    diacetone alcohol 1214.18
    N,N-dimethylaniline 840.09
    acrylonitrile 1037.82
    aniline 925.49
    1,3-propanediol 791.57
    bromobenzene 1404.93
    dibromomethane 2668.38
    1,1,2,2-tetrachloroethane 3233.3
    2-methyl-cyclohexyl acetate 969.52
    tetrabutyl urea 628.31
    diisobutyl methanol 714.7
    2-phenylethanol 940.27
    styrene 940.71
    dioctyl adipate 814.94
    dimethyl sulfate 496.86
    ethyl butyrate 1113.41
    methyl lactate 428.74
    butyl lactate 833.78
    diethyl carbonate 691.14
    propanediol butyl ether 1091.39
    triethyl orthoformate 732.97
    p-tert-butyltoluene 572.12
    methyl 4-tert-butylbenzoate 893.25
    morpholine 2269.01
    tert-butylamine 2216.12
    n-dodecanol 536.33
    dimethoxymethane 920.88
    ethylene carbonate 998.82
    cyrene 736.03
    2-ethoxyethyl acetate 1061.78
    2-ethylhexyl acetate 1409.42
    1,2,4-trichlorobenzene 1268.14
    4-methylpyridine 1993.22
    dibutyl ether 1405.93
    2,6-dimethyl-4-heptanol 714.7
    DEF 1392.59
    dimethyl isosorbide 1361.56
    tetrachloroethylene 1984.1
    eugenol 788.89
    triacetin 1089.79
    span 80 1002.67
    1,4-butanediol 456.9
    1,1-dichloroethane 2747.68
    2-methyl-1-pentanol 1595.34
    methyl formate 457.3
    2-methyl-1-butanol 1814.09
    n-decane 328.16
    butyronitrile 1699.3
    3,7-dimethyl-1-octanol 1157.71
    1-chlorooctane 959.75
    1-chlorotetradecane 371.68
    n-nonane 366.72
    undecane 234.7
    tert-butylcyclohexane 504.04
    cyclooctane 350.24
    cyclopentanol 1552.72
    tetrahydropyran 2654.57
    tert-amyl methyl ether 1901.96
    2,5,8-trioxanonane 1229.19
    1-hexene 1996.97
    2-isopropoxyethanol 1031.59
    2,2,2-trifluoroethanol 300.87
    methyl butyrate 1279.75

    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