Hexanoic acid, 5-methyl-, 3-methyl-2-buten-1-yl ester

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  • Identifiers

    CAS number
    73003-75-5

    Molecular formula
    C12H22O2

    SMILES
    CC(C)CCCC(=O)OCC=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 91.6%
    Apple 61.37%
    Herbal 56.11%
    Winey 44.83%
    Pineapple 40.4%
    Green 40.38%
    Sweet 39.43%
    Floral 38.85%
    Rose 38.55%
    Oily 34.14%

     

    Flavor
    Fruity 69.12%
    Green 61.76%
    Sweet 48.75%
    Apple 46.48%
    Tropical 46.32%
    Rose 37.55%
    Herbal 36.76%
    Fruit 35.89%
    Waxy 35.09%
    Floral 34.45%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.27 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    245°C

    Flash point

    • 93.95 ˚C est.

  • Synonyms

    • 3-Methyl-2-butenyl 5-methylhexanoate
    • Hexanoic acid, 5-methyl-, 3-methyl-2-butenyl ester
    • Hexanoic acid, 5-methyl-, 3-methyl-2-buten-1-yl ester
    • RefChem:787384
    • Prenyl 5-methylhexanoate
    • 73003-75-5
    • 3-METHYLBUT-2-EN-1-YL 5-METHYLHEXANOATE
    • DTXSID7072707
    • QEQSNJLEZNHMKS-UHFFFAOYSA-N
    • 73003-75-5

  • Applications

    Chemical name: Hexanoic acid, 5-methyl-, 3-methyl-2-buten-1-yl ester (CAS 73003-75-5) is a prenyl hexanoate with several real-world applications across fragrance, flavor, cosmetics, and industrial uses. It is commonly used as a fragrance ingredient and odorant in perfumery and personal care products; may be used as a flavor ingredient in certain food and beverage formulations; may appear in household products such as air fresheners and surface cleaners as a fragrance component; acts as an intermediate in the synthesis of aroma compounds; may be used as a solvent or processing aid in specialty coatings and inks, subject to formulation limits and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3356.01
    methanol 2961.56
    isopropanol 2607.47
    water 1.25
    ethyl acetate 3232.52
    n-propanol 2135.43
    acetone 3645.14
    n-butanol 2055.94
    acetonitrile 2190.76
    DMF 2598.8
    toluene 720.34
    isobutanol 1615.62
    1,4-dioxane 3711.34
    methyl acetate 1955.01
    THF 5281.57
    2-butanone 2419.5
    n-pentanol 1212.93
    sec-butanol 1940.11
    n-hexane 312.17
    ethylene glycol 334.04
    NMP 2437.35
    cyclohexane 549.37
    DMSO 2347.6
    n-butyl acetate 2007.11
    n-octanol 672.5
    chloroform 5075.68
    n-propyl acetate 1397.88
    acetic acid 3149.83
    dichloromethane 4235.96
    cyclohexanone 3578.39
    propylene glycol 728.71
    isopropyl acetate 1867.01
    DMAc 1995.65
    2-ethoxyethanol 1447.0
    isopentanol 1849.19
    n-heptane 158.86
    ethyl formate 1335.18
    1,2-dichloroethane 2703.53
    n-hexanol 1475.98
    2-methoxyethanol 2719.13
    isobutyl acetate 882.68
    tetrachloromethane 664.72
    n-pentyl acetate 1035.55
    transcutol 6346.43
    n-heptanol 593.6
    ethylbenzene 450.44
    MIBK 1239.79
    2-propoxyethanol 2028.7
    tert-butanol 3099.86
    MTBE 2614.15
    2-butoxyethanol 1134.09
    propionic acid 1712.64
    o-xylene 483.58
    formic acid 624.59
    diethyl ether 2224.43
    m-xylene 580.64
    p-xylene 655.3
    chlorobenzene 1265.69
    dimethyl carbonate 536.36
    n-octane 60.55
    formamide 920.85
    cyclopentanone 3088.47
    2-pentanone 2164.84
    anisole 1001.75
    cyclopentyl methyl ether 2175.53
    gamma-butyrolactone 3285.37
    1-methoxy-2-propanol 2176.61
    pyridine 2310.98
    3-pentanone 1362.11
    furfural 2299.73
    n-dodecane 53.2
    diethylene glycol 1222.26
    diisopropyl ether 732.44
    tert-amyl alcohol 2286.05
    acetylacetone 2428.84
    n-hexadecane 62.13
    acetophenone 888.14
    methyl propionate 1594.62
    isopentyl acetate 1792.08
    trichloroethylene 5035.41
    n-nonanol 584.31
    cyclohexanol 2066.33
    benzyl alcohol 768.98
    2-ethylhexanol 853.82
    isooctanol 506.87
    dipropyl ether 990.33
    1,2-dichlorobenzene 1101.22
    ethyl lactate 512.98
    propylene carbonate 2010.84
    n-methylformamide 1199.55
    2-pentanol 1531.66
    n-pentane 223.1
    1-propoxy-2-propanol 1561.52
    1-methoxy-2-propyl acetate 1721.79
    2-(2-methoxypropoxy) propanol 1124.07
    mesitylene 399.96
    ε-caprolactone 2872.8
    p-cymene 336.76
    epichlorohydrin 3980.08
    1,1,1-trichloroethane 2957.37
    2-aminoethanol 894.63
    morpholine-4-carbaldehyde 2580.44
    sulfolane 2936.37
    2,2,4-trimethylpentane 152.1
    2-methyltetrahydrofuran 4254.04
    n-hexyl acetate 1650.95
    isooctane 119.81
    2-(2-butoxyethoxy)ethanol 1757.82
    sec-butyl acetate 1054.54
    tert-butyl acetate 1801.92
    decalin 228.76
    glycerin 794.4
    diglyme 2786.49
    acrylic acid 1188.48
    isopropyl myristate 550.26
    n-butyric acid 3139.45
    acetyl acetate 1751.97
    di(2-ethylhexyl) phthalate 490.8
    ethyl propionate 1200.39
    nitromethane 3412.83
    1,2-diethoxyethane 1881.23
    benzonitrile 1111.08
    trioctyl phosphate 356.26
    1-bromopropane 1598.51
    gamma-valerolactone 3885.8
    n-decanol 416.38
    triethyl phosphate 438.16
    4-methyl-2-pentanol 823.41
    propionitrile 1305.23
    vinylene carbonate 1539.75
    1,1,2-trichlorotrifluoroethane 2335.26
    DMS 997.54
    cumene 338.26
    2-octanol 451.76
    2-hexanone 1285.42
    octyl acetate 717.49
    limonene 634.64
    1,2-dimethoxyethane 2407.62
    ethyl orthosilicate 462.86
    tributyl phosphate 507.23
    diacetone alcohol 1804.02
    N,N-dimethylaniline 605.36
    acrylonitrile 1255.01
    aniline 1060.06
    1,3-propanediol 1579.55
    bromobenzene 1310.58
    dibromomethane 2757.1
    1,1,2,2-tetrachloroethane 4331.86
    2-methyl-cyclohexyl acetate 941.12
    tetrabutyl urea 552.33
    diisobutyl methanol 520.82
    2-phenylethanol 893.36
    styrene 564.77
    dioctyl adipate 808.36
    dimethyl sulfate 745.93
    ethyl butyrate 1227.27
    methyl lactate 683.41
    butyl lactate 798.06
    diethyl carbonate 759.1
    propanediol butyl ether 1144.67
    triethyl orthoformate 760.99
    p-tert-butyltoluene 337.06
    methyl 4-tert-butylbenzoate 865.2
    morpholine 4807.51
    tert-butylamine 1942.2
    n-dodecanol 311.7
    dimethoxymethane 1591.17
    ethylene carbonate 1469.51
    cyrene 805.12
    2-ethoxyethyl acetate 1342.86
    2-ethylhexyl acetate 1344.68
    1,2,4-trichlorobenzene 1401.75
    4-methylpyridine 2280.45
    dibutyl ether 1017.39
    2,6-dimethyl-4-heptanol 520.82
    DEF 2114.45
    dimethyl isosorbide 1751.48
    tetrachloroethylene 2527.54
    eugenol 804.81
    triacetin 1252.23
    span 80 1161.51
    1,4-butanediol 491.62
    1,1-dichloroethane 3127.81
    2-methyl-1-pentanol 1140.8
    methyl formate 906.25
    2-methyl-1-butanol 1537.64
    n-decane 90.87
    butyronitrile 1821.06
    3,7-dimethyl-1-octanol 737.72
    1-chlorooctane 472.53
    1-chlorotetradecane 176.23
    n-nonane 90.3
    undecane 66.75
    tert-butylcyclohexane 210.19
    cyclooctane 142.27
    cyclopentanol 1969.58
    tetrahydropyran 4256.65
    tert-amyl methyl ether 1492.3
    2,5,8-trioxanonane 1714.68
    1-hexene 933.05
    2-isopropoxyethanol 1112.93
    2,2,2-trifluoroethanol 729.26
    methyl butyrate 1619.11

    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