3,7-Dimethyloct-6-enyl 2-ethylbutyrate

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  • Identifiers

    CAS number
    94021-96-2

    Molecular formula
    C16H30O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 78.42%
    Floral 67.32%
    Rose 61.5%
    Herbal 52.92%
    Apple 42.59%
    Sweet 40.55%
    Waxy 35.22%
    Citrus 35.06%
    Woody 33.91%
    Oily 31.15%

     

    Flavor
    Fruity 63.61%
    Green 48.85%
    Waxy 48.48%
    Sweet 46.32%
    Floral 44.12%
    Rose 42.91%
    Tropical 36.8%
    Geranium 34.42%
    Oily 34.41%
    Herbal 34.25%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    8.15 (weak base)

    Molecular weight
    254.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    282°C

    Flash point

    • 121.31 ˚C est.

  • Synonyms

    • 3,7-Dimethyloct-6-enyl 2-ethylbutyrate
    • 94021-96-2
    • EINECS 301-488-0
    • 3,7-DIMETHYLOCT-6-EN-1-YL 2-ETHYLBUTANOATE
    • DTXSID40916671
    • RXKQGAANQROMQG-UHFFFAOYSA-N
    • NS00063764
    • 94021-96-2

  • Applications

    3,7-Dimethyloct-6-enyl 2-ethylbutyrate (CAS 94021-96-2) is primarily used as a fragrance ingredient in perfumery and cosmetics, acting as an odorant component and, in some formulations, contributing to fragrance longevity as a light fixative. It is also employed in household products such as cleaners and detergents to impart a characteristic fragrance, and can be used in industrial fragrance formulations for coatings, inks, and polymer-related applications where an odor contribution is desired. The compound is typically considered an aroma chemical component within fragrance systems, with use limited by regulatory requirements and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4393.97
    methanol 3043.49
    isopropanol 4443.86
    water 0.2
    ethyl acetate 5122.01
    n-propanol 3791.11
    acetone 4921.16
    n-butanol 4158.0
    acetonitrile 3449.28
    DMF 2250.62
    toluene 2338.13
    isobutanol 3312.01
    1,4-dioxane 6114.35
    methyl acetate 2800.29
    THF 6950.17
    2-butanone 4494.05
    n-pentanol 2726.09
    sec-butanol 4651.75
    n-hexane 2034.96
    ethylene glycol 81.63
    NMP 2345.38
    cyclohexane 3578.48
    DMSO 1779.47
    n-butyl acetate 4234.04
    n-octanol 1483.09
    chloroform 8653.06
    n-propyl acetate 3162.86
    acetic acid 1876.17
    dichloromethane 7392.7
    cyclohexanone 6872.19
    propylene glycol 305.54
    isopropyl acetate 3257.84
    DMAc 2104.96
    2-ethoxyethanol 2013.68
    isopentanol 3900.43
    n-heptane 778.07
    ethyl formate 1848.77
    1,2-dichloroethane 5004.36
    n-hexanol 3124.03
    2-methoxyethanol 2433.64
    isobutyl acetate 1893.03
    tetrachloromethane 1767.14
    n-pentyl acetate 2697.32
    transcutol 6680.6
    n-heptanol 1344.58
    ethylbenzene 1451.37
    MIBK 2513.28
    2-propoxyethanol 2609.31
    tert-butanol 5017.84
    MTBE 7282.42
    2-butoxyethanol 1662.21
    propionic acid 1508.76
    o-xylene 1411.21
    formic acid 233.3
    diethyl ether 7783.75
    m-xylene 1463.74
    p-xylene 2087.64
    chlorobenzene 2999.23
    dimethyl carbonate 444.65
    n-octane 312.24
    formamide 407.36
    cyclopentanone 4448.76
    2-pentanone 4416.88
    anisole 1844.84
    cyclopentyl methyl ether 4163.32
    gamma-butyrolactone 3576.74
    1-methoxy-2-propanol 2146.55
    pyridine 4689.23
    3-pentanone 2835.38
    furfural 2363.89
    n-dodecane 166.28
    diethylene glycol 823.55
    diisopropyl ether 2256.58
    tert-amyl alcohol 4809.51
    acetylacetone 2729.49
    n-hexadecane 201.49
    acetophenone 1542.72
    methyl propionate 2153.24
    isopentyl acetate 3624.68
    trichloroethylene 7619.63
    n-nonanol 1246.3
    cyclohexanol 4479.89
    benzyl alcohol 1288.85
    2-ethylhexanol 2001.05
    isooctanol 1185.04
    dipropyl ether 2800.95
    1,2-dichlorobenzene 2241.75
    ethyl lactate 652.4
    propylene carbonate 2214.61
    n-methylformamide 1038.83
    2-pentanol 3663.7
    n-pentane 1327.52
    1-propoxy-2-propanol 2430.24
    1-methoxy-2-propyl acetate 2209.83
    2-(2-methoxypropoxy) propanol 1270.0
    mesitylene 1039.54
    ε-caprolactone 5036.16
    p-cymene 818.6
    epichlorohydrin 5071.37
    1,1,1-trichloroethane 6151.9
    2-aminoethanol 457.02
    morpholine-4-carbaldehyde 2496.99
    sulfolane 2836.17
    2,2,4-trimethylpentane 566.92
    2-methyltetrahydrofuran 7681.09
    n-hexyl acetate 3162.71
    isooctane 427.34
    2-(2-butoxyethoxy)ethanol 1951.65
    sec-butyl acetate 2411.94
    tert-butyl acetate 3021.16
    decalin 866.55
    glycerin 296.87
    diglyme 3427.78
    acrylic acid 783.67
    isopropyl myristate 1011.21
    n-butyric acid 3839.47
    acetyl acetate 2001.83
    di(2-ethylhexyl) phthalate 687.02
    ethyl propionate 2411.99
    nitromethane 2480.39
    1,2-diethoxyethane 3936.15
    benzonitrile 2156.08
    trioctyl phosphate 546.86
    1-bromopropane 4852.21
    gamma-valerolactone 4940.66
    n-decanol 817.58
    triethyl phosphate 707.17
    4-methyl-2-pentanol 1726.03
    propionitrile 2982.0
    vinylene carbonate 1720.23
    1,1,2-trichlorotrifluoroethane 2009.23
    DMS 1260.8
    cumene 911.12
    2-octanol 1242.92
    2-hexanone 3150.11
    octyl acetate 1239.96
    limonene 1569.72
    1,2-dimethoxyethane 4096.02
    ethyl orthosilicate 806.22
    tributyl phosphate 741.72
    diacetone alcohol 2044.73
    N,N-dimethylaniline 1146.16
    acrylonitrile 1923.87
    aniline 2052.17
    1,3-propanediol 1257.24
    bromobenzene 3391.57
    dibromomethane 6010.4
    1,1,2,2-tetrachloroethane 6582.32
    2-methyl-cyclohexyl acetate 1627.61
    tetrabutyl urea 871.2
    diisobutyl methanol 1092.67
    2-phenylethanol 1445.19
    styrene 1728.23
    dioctyl adipate 1165.33
    dimethyl sulfate 571.25
    ethyl butyrate 2555.97
    methyl lactate 512.05
    butyl lactate 1274.23
    diethyl carbonate 1270.55
    propanediol butyl ether 1243.78
    triethyl orthoformate 1494.5
    p-tert-butyltoluene 758.04
    methyl 4-tert-butylbenzoate 1236.59
    morpholine 7566.02
    tert-butylamine 4017.04
    n-dodecanol 581.14
    dimethoxymethane 1908.94
    ethylene carbonate 1828.91
    cyrene 926.29
    2-ethoxyethyl acetate 2428.46
    2-ethylhexyl acetate 2837.6
    1,2,4-trichlorobenzene 2455.67
    4-methylpyridine 5177.58
    dibutyl ether 2805.48
    2,6-dimethyl-4-heptanol 1092.67
    DEF 3416.45
    dimethyl isosorbide 2022.27
    tetrachloroethylene 4077.4
    eugenol 1085.84
    triacetin 1611.36
    span 80 1395.42
    1,4-butanediol 464.68
    1,1-dichloroethane 6675.8
    2-methyl-1-pentanol 2725.51
    methyl formate 694.38
    2-methyl-1-butanol 3624.8
    n-decane 363.92
    butyronitrile 4682.62
    3,7-dimethyl-1-octanol 1462.23
    1-chlorooctane 1361.97
    1-chlorotetradecane 437.27
    n-nonane 395.98
    undecane 229.18
    tert-butylcyclohexane 723.54
    cyclooctane 826.56
    cyclopentanol 3121.29
    tetrahydropyran 11171.91
    tert-amyl methyl ether 4040.35
    2,5,8-trioxanonane 1871.97
    1-hexene 4029.61
    2-isopropoxyethanol 1655.54
    2,2,2-trifluoroethanol 396.26
    methyl butyrate 3334.41

    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