3,3,6-Trimethylhepta-1,5-dien-4-yl propanoate

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  • Identifiers

    CAS number
    79507-84-9

    Molecular formula
    C13H22O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 65.15%
    Herbal 62.75%
    Citrus 44.27%
    Sweet 44.21%
    Woody 40.98%
    Floral 39.33%
    Bergamot 38.86%
    Lavender 35.33%
    Fresh 34.6%
    Rose 33.28%

     

    Flavor
    Green 58.2%
    Herbal 52.0%
    Woody 51.03%
    Fruity 48.45%
    Bergamot 48.22%
    Sweet 43.62%
    Lavender 42.08%
    Citrus 37.62%
    Berry 34.87%
    Tropical 34.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.32 (weak base)

    Molecular weight
    210.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    230°C

    Flash point

    • 97.23 ˚C est.

  • Synonyms

    • Artemisyl propionate
    • 3,3,6-trimethylhepta-1,5-dien-4-yl propanoate
    • CHEBI:174074
    • DTXSID801229403
    • 1,5-Heptadien-4-ol, 3,3,6-trimethyl-, 4-propanoate
    • 79507-84-9
    • 79507-84-9

  • Applications

    3,3,6-Trimethylhepta-1,5-dien-4-yl propanoate (CAS 79507-84-9) is an aroma ester used primarily as a fragrance ingredient with a potential fixing role in perfumery and cosmetics, often added to perfumes, air fresheners, and personal care products. In practice, it is commonly employed as a precursor or intermediate for the synthesis of other aroma compounds, and may appear in coatings such as paints, varnishes, and inks that require fragrance. Additionally, it can be used in household and cleaning products as a fragrance additive to improve scent and consumer perception, and in plastics and rubber formulations as part of aroma systems or to assist aroma stability.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 734.09
    methanol 529.05
    isopropanol 1068.99
    water 1.48
    ethyl acetate 679.83
    n-propanol 844.25
    acetone 936.13
    n-butanol 907.46
    acetonitrile 528.43
    DMF 1228.6
    toluene 863.53
    isobutanol 963.68
    1,4-dioxane 1174.41
    methyl acetate 783.41
    THF 1721.01
    2-butanone 1158.27
    n-pentanol 832.36
    sec-butanol 1396.5
    n-hexane 380.83
    ethylene glycol 99.65
    NMP 1187.81
    cyclohexane 511.39
    DMSO 603.13
    n-butyl acetate 961.31
    n-octanol 712.99
    chloroform 3055.45
    n-propyl acetate 608.62
    acetic acid 469.92
    dichloromethane 1952.56
    cyclohexanone 1633.34
    propylene glycol 315.12
    isopropyl acetate 574.26
    DMAc 1378.52
    2-ethoxyethanol 553.94
    isopentanol 953.38
    n-heptane 213.51
    ethyl formate 529.99
    1,2-dichloroethane 1072.7
    n-hexanol 1128.31
    2-methoxyethanol 695.58
    isobutyl acetate 513.88
    tetrachloromethane 503.15
    n-pentyl acetate 625.06
    transcutol 1066.33
    n-heptanol 632.03
    ethylbenzene 690.86
    MIBK 622.88
    2-propoxyethanol 878.97
    tert-butanol 1457.91
    MTBE 1369.25
    2-butoxyethanol 613.71
    propionic acid 562.58
    o-xylene 643.63
    formic acid 108.13
    diethyl ether 654.97
    m-xylene 639.08
    p-xylene 1023.97
    chlorobenzene 900.01
    dimethyl carbonate 250.18
    n-octane 133.46
    formamide 170.57
    cyclopentanone 1432.93
    2-pentanone 800.33
    anisole 820.71
    cyclopentyl methyl ether 894.59
    gamma-butyrolactone 1238.38
    1-methoxy-2-propanol 740.32
    pyridine 1175.11
    3-pentanone 645.4
    furfural 1078.11
    n-dodecane 111.8
    diethylene glycol 449.11
    diisopropyl ether 361.72
    tert-amyl alcohol 1655.46
    acetylacetone 740.97
    n-hexadecane 123.63
    acetophenone 768.27
    methyl propionate 563.12
    isopentyl acetate 967.97
    trichloroethylene 2254.08
    n-nonanol 603.48
    cyclohexanol 1162.89
    benzyl alcohol 674.79
    2-ethylhexanol 761.76
    isooctanol 534.52
    dipropyl ether 503.84
    1,2-dichlorobenzene 830.57
    ethyl lactate 336.3
    propylene carbonate 929.94
    n-methylformamide 413.03
    2-pentanol 881.5
    n-pentane 277.03
    1-propoxy-2-propanol 800.15
    1-methoxy-2-propyl acetate 674.13
    2-(2-methoxypropoxy) propanol 611.4
    mesitylene 442.6
    ε-caprolactone 1332.75
    p-cymene 446.91
    epichlorohydrin 1347.24
    1,1,1-trichloroethane 1642.88
    2-aminoethanol 286.17
    morpholine-4-carbaldehyde 1104.14
    sulfolane 1221.46
    2,2,4-trimethylpentane 217.22
    2-methyltetrahydrofuran 1641.99
    n-hexyl acetate 1001.73
    isooctane 155.98
    2-(2-butoxyethoxy)ethanol 655.78
    sec-butyl acetate 527.5
    tert-butyl acetate 700.2
    decalin 283.19
    glycerin 284.85
    diglyme 983.9
    acrylic acid 397.13
    isopropyl myristate 439.6
    n-butyric acid 845.14
    acetyl acetate 445.81
    di(2-ethylhexyl) phthalate 396.9
    ethyl propionate 534.94
    nitromethane 678.64
    1,2-diethoxyethane 612.87
    benzonitrile 806.93
    trioctyl phosphate 320.3
    1-bromopropane 1061.02
    gamma-valerolactone 1495.94
    n-decanol 450.76
    triethyl phosphate 327.27
    4-methyl-2-pentanol 564.33
    propionitrile 672.37
    vinylene carbonate 791.45
    1,1,2-trichlorotrifluoroethane 916.27
    DMS 529.11
    cumene 503.8
    2-octanol 582.71
    2-hexanone 791.15
    octyl acetate 565.69
    limonene 626.72
    1,2-dimethoxyethane 1051.84
    ethyl orthosilicate 322.29
    tributyl phosphate 348.39
    diacetone alcohol 738.41
    N,N-dimethylaniline 659.28
    acrylonitrile 642.81
    aniline 691.76
    1,3-propanediol 459.04
    bromobenzene 1026.4
    dibromomethane 1550.61
    1,1,2,2-tetrachloroethane 2108.57
    2-methyl-cyclohexyl acetate 662.99
    tetrabutyl urea 446.15
    diisobutyl methanol 429.34
    2-phenylethanol 750.6
    styrene 725.05
    dioctyl adipate 542.05
    dimethyl sulfate 398.1
    ethyl butyrate 629.65
    methyl lactate 324.85
    butyl lactate 494.52
    diethyl carbonate 432.42
    propanediol butyl ether 653.33
    triethyl orthoformate 440.05
    p-tert-butyltoluene 443.77
    methyl 4-tert-butylbenzoate 694.55
    morpholine 1327.31
    tert-butylamine 1097.9
    n-dodecanol 359.72
    dimethoxymethane 598.54
    ethylene carbonate 647.78
    cyrene 598.41
    2-ethoxyethyl acetate 579.54
    2-ethylhexyl acetate 802.69
    1,2,4-trichlorobenzene 1007.39
    4-methylpyridine 1513.41
    dibutyl ether 579.33
    2,6-dimethyl-4-heptanol 429.34
    DEF 818.49
    dimethyl isosorbide 944.45
    tetrachloroethylene 1168.88
    eugenol 637.8
    triacetin 628.73
    span 80 672.89
    1,4-butanediol 259.76
    1,1-dichloroethane 1576.16
    2-methyl-1-pentanol 921.11
    methyl formate 365.4
    2-methyl-1-butanol 1016.64
    n-decane 170.52
    butyronitrile 844.84
    3,7-dimethyl-1-octanol 704.24
    1-chlorooctane 504.2
    1-chlorotetradecane 233.72
    n-nonane 178.78
    undecane 133.75
    tert-butylcyclohexane 276.32
    cyclooctane 188.38
    cyclopentanol 1070.88
    tetrahydropyran 1551.13
    tert-amyl methyl ether 1018.38
    2,5,8-trioxanonane 709.15
    1-hexene 820.2
    2-isopropoxyethanol 526.13
    2,2,2-trifluoroethanol 180.14
    methyl butyrate 778.82

    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