Ethyl 3,7-dimethyloct-6-enoate

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  • Identifiers

    CAS number
    26728-44-9

    Molecular formula
    C12H22O2

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

  • Odor profile

    Fragrance
    Fruity 85.41%
    Floral 73.83%
    Rose 70.17%
    Green 66.09%
    Apple 54.41%
    Citrus 54.22%
    Sweet 52.52%
    Waxy 52.45%
    Tropical 49.38%
    Geranium 45.05%

     

    Flavor
    Fruity 73.03%
    Rose 57.85%
    Green 57.57%
    Floral 56.25%
    Sweet 55.22%
    Tropical 50.05%
    Waxy 49.11%
    Geranium 42.87%
    Fruit 42.64%
    Apple 42.64%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.76 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    225°C

    Flash point

    • 94.9 ˚C est.

  • Synonyms

    • ethyl citronellate
    • ethyl 3,7-dimethyloct-6-enoate
    • 26728-44-9
    • DTXSID00338537
    • ethyl-citronellat
    • 3,7-Dimethyl-oct-6-enoic acid, ethyl ester
    • SCHEMBL12446349
    • DTXCID10289622
    • UAIOJGGMISJMMY-UHFFFAOYSA-N
    • Ethyl 3,7-dimethyl-6-octenoate #
    • AKOS006292897
    • 3,7-dimethyl-oct-6-enoic acid ethyl ester

  • Applications

    Ethyl 3,7-dimethyloct-6-enoate (CAS 26728-44-9), a fragrance ester with fresh citrus-floral nuances reminiscent of citronella, is widely used in fine fragrance and scented consumer products (cosmetics, cleaners, candles, diffusers) for freshness, cleanliness cues, and malodor coverage; in flavoring it provides supportive citrus, ripe-fruit and herbal notes for beverages, confectionery and baked goods; it is also incorporated into insect-repellent formulations and textile finishes, often via microencapsulation, to enhance longevity and mosquito-repellent performance; additionally, its versatile ester functionality makes it a useful intermediate for preparing related aroma derivatives (e.g., conversion to the corresponding terpenoid alcohol or other esters/amides), a hydrophobic odor carrier in encapsulation systems, and a reference compound in sensory and aroma analytics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3080.81
    methanol 3118.59
    isopropanol 2833.65
    water 0.69
    ethyl acetate 1153.38
    n-propanol 2184.48
    acetone 1681.88
    n-butanol 2106.09
    acetonitrile 1334.7
    DMF 1233.82
    toluene 603.45
    isobutanol 1648.86
    1,4-dioxane 2564.76
    methyl acetate 809.24
    THF 2805.27
    2-butanone 1080.65
    n-pentanol 1468.41
    sec-butanol 2009.79
    n-hexane 523.59
    ethylene glycol 217.71
    NMP 910.89
    cyclohexane 683.88
    DMSO 1128.56
    n-butyl acetate 1031.08
    n-octanol 703.62
    chloroform 3356.75
    n-propyl acetate 703.53
    acetic acid 1280.45
    dichloromethane 2224.0
    cyclohexanone 1822.49
    propylene glycol 601.34
    isopropyl acetate 728.84
    DMAc 857.71
    2-ethoxyethanol 1025.56
    isopentanol 1555.9
    n-heptane 228.28
    ethyl formate 675.75
    1,2-dichloroethane 1185.68
    n-hexanol 1658.85
    2-methoxyethanol 1640.7
    isobutyl acetate 484.64
    tetrachloromethane 457.42
    n-pentyl acetate 594.8
    transcutol 2869.42
    n-heptanol 591.74
    ethylbenzene 372.09
    MIBK 613.58
    2-propoxyethanol 1464.43
    tert-butanol 2737.92
    MTBE 1679.58
    2-butoxyethanol 751.6
    propionic acid 868.03
    o-xylene 374.44
    formic acid 264.96
    diethyl ether 1552.12
    m-xylene 443.63
    p-xylene 495.13
    chlorobenzene 725.89
    dimethyl carbonate 172.48
    n-octane 89.86
    formamide 285.41
    cyclopentanone 1337.55
    2-pentanone 1014.79
    anisole 596.27
    cyclopentyl methyl ether 1206.55
    gamma-butyrolactone 1246.15
    1-methoxy-2-propanol 1333.37
    pyridine 1411.1
    3-pentanone 571.11
    furfural 1004.76
    n-dodecane 66.49
    diethylene glycol 715.83
    diisopropyl ether 441.89
    tert-amyl alcohol 1948.93
    acetylacetone 770.34
    n-hexadecane 75.86
    acetophenone 476.49
    methyl propionate 574.93
    isopentyl acetate 875.59
    trichloroethylene 2096.26
    n-nonanol 571.63
    cyclohexanol 1863.01
    benzyl alcohol 630.54
    2-ethylhexanol 759.27
    isooctanol 441.13
    dipropyl ether 745.29
    1,2-dichlorobenzene 562.96
    ethyl lactate 311.29
    propylene carbonate 804.79
    n-methylformamide 592.73
    2-pentanol 1432.49
    n-pentane 360.85
    1-propoxy-2-propanol 1096.94
    1-methoxy-2-propyl acetate 709.74
    2-(2-methoxypropoxy) propanol 662.99
    mesitylene 284.89
    ε-caprolactone 1353.55
    p-cymene 249.29
    epichlorohydrin 1543.04
    1,1,1-trichloroethane 1483.38
    2-aminoethanol 708.24
    morpholine-4-carbaldehyde 1111.76
    sulfolane 1142.1
    2,2,4-trimethylpentane 137.33
    2-methyltetrahydrofuran 2231.19
    n-hexyl acetate 988.62
    isooctane 117.48
    2-(2-butoxyethoxy)ethanol 984.77
    sec-butyl acetate 482.1
    tert-butyl acetate 762.74
    decalin 192.35
    glycerin 500.94
    diglyme 1400.63
    acrylic acid 532.34
    isopropyl myristate 349.12
    n-butyric acid 1683.85
    acetyl acetate 555.14
    di(2-ethylhexyl) phthalate 310.95
    ethyl propionate 503.6
    nitromethane 1135.01
    1,2-diethoxyethane 998.18
    benzonitrile 815.43
    trioctyl phosphate 240.23
    1-bromopropane 1113.26
    gamma-valerolactone 1629.56
    n-decanol 408.39
    triethyl phosphate 237.32
    4-methyl-2-pentanol 640.29
    propionitrile 1035.08
    vinylene carbonate 698.86
    1,1,2-trichlorotrifluoroethane 1057.33
    DMS 427.5
    cumene 269.85
    2-octanol 485.62
    2-hexanone 823.79
    octyl acetate 457.27
    limonene 440.9
    1,2-dimethoxyethane 1554.07
    ethyl orthosilicate 251.44
    tributyl phosphate 295.88
    diacetone alcohol 810.48
    N,N-dimethylaniline 391.96
    acrylonitrile 832.3
    aniline 803.04
    1,3-propanediol 1072.22
    bromobenzene 773.19
    dibromomethane 1765.79
    1,1,2,2-tetrachloroethane 2006.62
    2-methyl-cyclohexyl acetate 491.7
    tetrabutyl urea 355.91
    diisobutyl methanol 381.8
    2-phenylethanol 674.72
    styrene 462.76
    dioctyl adipate 468.88
    dimethyl sulfate 230.49
    ethyl butyrate 594.41
    methyl lactate 318.49
    butyl lactate 472.64
    diethyl carbonate 357.79
    propanediol butyl ether 873.31
    triethyl orthoformate 401.36
    p-tert-butyltoluene 246.13
    methyl 4-tert-butylbenzoate 483.7
    morpholine 3076.42
    tert-butylamine 1758.94
    n-dodecanol 308.54
    dimethoxymethane 789.17
    ethylene carbonate 648.36
    cyrene 483.37
    2-ethoxyethyl acetate 631.01
    2-ethylhexyl acetate 643.45
    1,2,4-trichlorobenzene 658.12
    4-methylpyridine 1464.26
    dibutyl ether 729.5
    2,6-dimethyl-4-heptanol 381.8
    DEF 818.29
    dimethyl isosorbide 903.54
    tetrachloroethylene 1166.24
    eugenol 479.04
    triacetin 637.49
    span 80 756.45
    1,4-butanediol 447.07
    1,1-dichloroethane 1681.29
    2-methyl-1-pentanol 1095.2
    methyl formate 378.43
    2-methyl-1-butanol 1439.51
    n-decane 123.33
    butyronitrile 1492.93
    3,7-dimethyl-1-octanol 607.91
    1-chlorooctane 420.98
    1-chlorotetradecane 158.97
    n-nonane 134.53
    undecane 85.84
    tert-butylcyclohexane 188.36
    cyclooctane 168.49
    cyclopentanol 1544.76
    tetrahydropyran 3067.07
    tert-amyl methyl ether 988.57
    2,5,8-trioxanonane 950.97
    1-hexene 1146.18
    2-isopropoxyethanol 726.27
    2,2,2-trifluoroethanol 239.15
    methyl butyrate 757.99

    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
Rosa rugosa Rosa rugosa Thunb., var. plena Regel, fam. Rosaceae 0.01%