(3S)-3-ethenyl-2,5-dimethylhex-4-en-2-yl acetate

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  • Identifiers

    CAS number
    79507-88-3

    Molecular formula
    C12H20O2

    SMILES
    CC(=C[C@H](C=C)C(C)(C)OC(=O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Citrus 68.53%
    Herbal 66.39%
    Woody 64.29%
    Bergamot 55.98%
    Floral 55.19%
    Fresh 55.08%
    Fruity 54.53%
    Lavender 52.27%
    Sweet 45.4%
    Green 41.44%

     

    Flavor
    Woody 63.16%
    Bergamot 58.18%
    Citrus 57.98%
    Lavender 56.71%
    Sweet 53.5%
    Green 49.57%
    Floral 45.05%
    Tropical 40.97%
    Herbal 40.17%
    Wood 31.38%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.72 (weak base)

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    211°C

    Flash point

    • 85.94 ˚C est.

  • Synonyms

    • (3S)-3-ethenyl-2,5-dimethylhex-4-en-2-yl acetate
    • DTXSID301316019
    • 79507-88-3
    • 79507-88-3

  • Applications

    (3S)-3-ethenyl-2,5-dimethylhex-4-en-2-yl acetate (CAS 79507-88-3) is primarily used as a fragrance ingredient and a synthetic intermediate in perfume and flavor chemistry. It may be employed in cosmetics and personal care formulations as a scent component and in household or cleaning products to contribute aroma. It also serves as a building block for terpene-derived fragrance materials and related polymer or coating formulations, where the vinyl and acetate functionalities enable further transformations. In coatings, inks, and other industrial applications, it can act as a specialty odorant additive, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1074.51
    methanol 1199.11
    isopropanol 1264.33
    water 4.11
    ethyl acetate 1382.06
    n-propanol 1271.32
    acetone 1610.22
    n-butanol 1435.0
    acetonitrile 904.7
    DMF 2304.24
    toluene 1414.5
    isobutanol 1349.57
    1,4-dioxane 1713.69
    methyl acetate 1483.68
    THF 2849.08
    2-butanone 1923.16
    n-pentanol 998.96
    sec-butanol 1651.64
    n-hexane 939.2
    ethylene glycol 241.47
    NMP 2802.96
    cyclohexane 989.9
    DMSO 1122.74
    n-butyl acetate 837.09
    n-octanol 709.08
    chloroform 3323.36
    n-propyl acetate 666.07
    acetic acid 812.42
    dichloromethane 2268.57
    cyclohexanone 2811.5
    propylene glycol 491.72
    isopropyl acetate 998.97
    DMAc 3107.42
    2-ethoxyethanol 764.39
    isopentanol 1425.11
    n-heptane 240.41
    ethyl formate 769.87
    1,2-dichloroethane 1644.21
    n-hexanol 1487.79
    2-methoxyethanol 1366.59
    isobutyl acetate 526.8
    tetrachloromethane 763.75
    n-pentyl acetate 663.21
    transcutol 1580.03
    n-heptanol 503.51
    ethylbenzene 840.82
    MIBK 1011.31
    2-propoxyethanol 1321.66
    tert-butanol 1631.75
    MTBE 2248.85
    2-butoxyethanol 581.64
    propionic acid 1058.81
    o-xylene 995.15
    formic acid 316.3
    diethyl ether 1846.69
    m-xylene 1083.52
    p-xylene 917.57
    chlorobenzene 1150.41
    dimethyl carbonate 573.74
    n-octane 113.15
    formamide 288.12
    cyclopentanone 2366.94
    2-pentanone 1688.27
    anisole 924.74
    cyclopentyl methyl ether 2558.61
    gamma-butyrolactone 2004.33
    1-methoxy-2-propanol 1304.12
    pyridine 1387.25
    3-pentanone 1543.94
    furfural 1356.69
    n-dodecane 64.9
    diethylene glycol 698.0
    diisopropyl ether 703.85
    tert-amyl alcohol 1940.3
    acetylacetone 1170.03
    n-hexadecane 75.7
    acetophenone 777.08
    methyl propionate 1344.75
    isopentyl acetate 811.32
    trichloroethylene 2677.57
    n-nonanol 535.31
    cyclohexanol 2116.13
    benzyl alcohol 688.27
    2-ethylhexanol 756.64
    isooctanol 404.88
    dipropyl ether 655.03
    1,2-dichlorobenzene 922.88
    ethyl lactate 352.79
    propylene carbonate 1131.72
    n-methylformamide 949.62
    2-pentanol 1290.22
    n-pentane 657.42
    1-propoxy-2-propanol 818.82
    1-methoxy-2-propyl acetate 818.66
    2-(2-methoxypropoxy) propanol 560.18
    mesitylene 617.07
    ε-caprolactone 2130.81
    p-cymene 327.42
    epichlorohydrin 2189.69
    1,1,1-trichloroethane 2152.16
    2-aminoethanol 501.45
    morpholine-4-carbaldehyde 1820.8
    sulfolane 2251.66
    2,2,4-trimethylpentane 316.77
    2-methyltetrahydrofuran 3198.12
    n-hexyl acetate 1265.43
    isooctane 196.23
    2-(2-butoxyethoxy)ethanol 712.56
    sec-butyl acetate 638.9
    tert-butyl acetate 1067.14
    decalin 414.23
    glycerin 552.37
    diglyme 1137.5
    acrylic acid 750.04
    isopropyl myristate 327.43
    n-butyric acid 1333.44
    acetyl acetate 729.0
    di(2-ethylhexyl) phthalate 310.09
    ethyl propionate 786.09
    nitromethane 1200.0
    1,2-diethoxyethane 624.95
    benzonitrile 809.59
    trioctyl phosphate 240.83
    1-bromopropane 1800.76
    gamma-valerolactone 2259.28
    n-decanol 345.09
    triethyl phosphate 275.27
    4-methyl-2-pentanol 705.53
    propionitrile 1045.59
    vinylene carbonate 921.34
    1,1,2-trichlorotrifluoroethane 1345.61
    DMS 791.97
    cumene 533.18
    2-octanol 468.01
    2-hexanone 971.93
    octyl acetate 461.58
    limonene 575.19
    1,2-dimethoxyethane 1394.12
    ethyl orthosilicate 285.45
    tributyl phosphate 307.39
    diacetone alcohol 1031.93
    N,N-dimethylaniline 702.04
    acrylonitrile 1025.15
    aniline 1131.64
    1,3-propanediol 731.42
    bromobenzene 1193.11
    dibromomethane 1897.27
    1,1,2,2-tetrachloroethane 2579.13
    2-methyl-cyclohexyl acetate 531.21
    tetrabutyl urea 398.47
    diisobutyl methanol 297.18
    2-phenylethanol 718.3
    styrene 885.02
    dioctyl adipate 399.13
    dimethyl sulfate 858.56
    ethyl butyrate 498.4
    methyl lactate 604.9
    butyl lactate 471.16
    diethyl carbonate 312.48
    propanediol butyl ether 678.04
    triethyl orthoformate 376.65
    p-tert-butyltoluene 318.86
    methyl 4-tert-butylbenzoate 624.49
    morpholine 2276.22
    tert-butylamine 1200.54
    n-dodecanol 239.04
    dimethoxymethane 1304.84
    ethylene carbonate 857.69
    cyrene 593.96
    2-ethoxyethyl acetate 680.31
    2-ethylhexyl acetate 729.4
    1,2,4-trichlorobenzene 1117.69
    4-methylpyridine 2141.72
    dibutyl ether 664.65
    2,6-dimethyl-4-heptanol 297.18
    DEF 1961.39
    dimethyl isosorbide 842.67
    tetrachloroethylene 1648.04
    eugenol 503.99
    triacetin 710.16
    span 80 536.13
    1,4-butanediol 333.7
    1,1-dichloroethane 2192.25
    2-methyl-1-pentanol 1059.71
    methyl formate 749.11
    2-methyl-1-butanol 1572.87
    n-decane 144.72
    butyronitrile 1216.05
    3,7-dimethyl-1-octanol 559.24
    1-chlorooctane 558.7
    1-chlorotetradecane 161.88
    n-nonane 173.45
    undecane 90.89
    tert-butylcyclohexane 378.48
    cyclooctane 375.04
    cyclopentanol 1742.39
    tetrahydropyran 2991.35
    tert-amyl methyl ether 1975.13
    2,5,8-trioxanonane 680.46
    1-hexene 1626.58
    2-isopropoxyethanol 612.67
    2,2,2-trifluoroethanol 383.76
    methyl butyrate 979.19

    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