(S)-3,7-Dimethyl-6-octenyl 3-methyl-2-butenoate

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  • Identifiers

    CAS number
    94022-03-4

    Molecular formula
    C15H26O2

    SMILES
    C[C@@H](CCC=C(C)C)CCOC(=O)C=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 84.8%
    Rose 77.88%
    Citrus 56.58%
    Herbal 52.67%
    Sweet 52.1%
    Fruity 50.89%
    Geranium 46.17%
    Green 43.26%
    Fresh 43.25%
    Lemon 39.61%

     

    Flavor
    Floral 55.25%
    Green 50.03%
    Fruity 50.02%
    Rose 49.57%
    Sweet 46.54%
    Geranium 38.42%
    Waxy 37.29%
    Herbal 36.57%
    Bitter 35.38%
    Tropical 34.38%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    8.19 (weak base)

    Molecular weight
    238.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    285°C

    Flash point

    • 119.36 ˚C est.

  • Synonyms

    • 94022-03-4
    • (S)-3,7-Dimethyl-6-octenyl 3-methyl-2-butenoate
    • EINECS 301-495-9
    • DCEUMOZSMAUPSP-AWEZNQCLSA-N
    • DTXSID301179116
    • (3S)-3,7-DIMETHYLOCT-6-EN-1-YL 3-METHYLBUT-2-ENOATE
    • NS00092501
    • 2-Butenoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester, (S)-
    • 94022-03-4

  • Applications

    The (S)-3,7-Dimethyl-6-octenyl 3-methyl-2-butenoate (CAS 94022-03-4) is used primarily as an aroma ingredient in perfumery, contributing characteristic terpenoid-like notes; it is commonly incorporated into cosmetics and personal care formulations as a fragrance component in products such as lotions, creams, and shampoos; it also serves as a scent additive in household products and cleaning formulations, including detergents and air fresheners; subject to regional regulations, it may be evaluated for use as a flavor/aroma ingredient in food processing; and, as an intermediate, it can participate in the synthesis of fragrance compounds to expand scent portfolios.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1114.19
    methanol 818.95
    isopropanol 1118.21
    water 0.13
    ethyl acetate 994.12
    n-propanol 864.91
    acetone 1131.51
    n-butanol 1006.22
    acetonitrile 587.7
    DMF 722.69
    toluene 492.77
    isobutanol 765.17
    1,4-dioxane 1602.19
    methyl acetate 640.57
    THF 2474.84
    2-butanone 999.49
    n-pentanol 714.75
    sec-butanol 1086.72
    n-hexane 353.77
    ethylene glycol 44.46
    NMP 817.59
    cyclohexane 479.3
    DMSO 679.03
    n-butyl acetate 875.53
    n-octanol 428.97
    chloroform 2368.17
    n-propyl acetate 652.01
    acetic acid 600.0
    dichloromethane 1739.27
    cyclohexanone 1567.4
    propylene glycol 211.67
    isopropyl acetate 667.56
    DMAc 726.55
    2-ethoxyethanol 562.86
    isopentanol 932.68
    n-heptane 158.71
    ethyl formate 423.48
    1,2-dichloroethane 1098.43
    n-hexanol 962.09
    2-methoxyethanol 846.91
    isobutyl acetate 480.86
    tetrachloromethane 308.47
    n-pentyl acetate 529.52
    transcutol 2217.29
    n-heptanol 389.71
    ethylbenzene 342.13
    MIBK 602.15
    2-propoxyethanol 914.23
    tert-butanol 1436.06
    MTBE 1252.86
    2-butoxyethanol 534.13
    propionic acid 467.68
    o-xylene 330.14
    formic acid 88.64
    diethyl ether 1033.86
    m-xylene 401.98
    p-xylene 469.17
    chlorobenzene 640.93
    dimethyl carbonate 147.57
    n-octane 65.47
    formamide 123.07
    cyclopentanone 1319.43
    2-pentanone 910.35
    anisole 526.44
    cyclopentyl methyl ether 1065.33
    gamma-butyrolactone 1133.01
    1-methoxy-2-propanol 831.4
    pyridine 1003.57
    3-pentanone 569.93
    furfural 811.69
    n-dodecane 45.37
    diethylene glycol 381.05
    diisopropyl ether 386.23
    tert-amyl alcohol 1188.71
    acetylacetone 751.11
    n-hexadecane 52.94
    acetophenone 470.08
    methyl propionate 509.14
    isopentyl acetate 817.46
    trichloroethylene 1943.99
    n-nonanol 375.62
    cyclohexanol 1079.45
    benzyl alcohol 425.95
    2-ethylhexanol 557.48
    isooctanol 333.66
    dipropyl ether 602.37
    1,2-dichlorobenzene 560.97
    ethyl lactate 254.78
    propylene carbonate 740.91
    n-methylformamide 272.8
    2-pentanol 863.23
    n-pentane 210.53
    1-propoxy-2-propanol 837.52
    1-methoxy-2-propyl acetate 691.76
    2-(2-methoxypropoxy) propanol 570.12
    mesitylene 279.16
    ε-caprolactone 1172.65
    p-cymene 242.91
    epichlorohydrin 1495.82
    1,1,1-trichloroethane 1308.43
    2-aminoethanol 208.63
    morpholine-4-carbaldehyde 877.84
    sulfolane 1037.0
    2,2,4-trimethylpentane 115.73
    2-methyltetrahydrofuran 1899.14
    n-hexyl acetate 816.29
    isooctane 98.81
    2-(2-butoxyethoxy)ethanol 779.47
    sec-butyl acetate 504.46
    tert-butyl acetate 726.58
    decalin 174.22
    glycerin 190.2
    diglyme 1138.0
    acrylic acid 275.69
    isopropyl myristate 327.13
    n-butyric acid 993.54
    acetyl acetate 465.93
    di(2-ethylhexyl) phthalate 272.85
    ethyl propionate 502.93
    nitromethane 646.76
    1,2-diethoxyethane 838.81
    benzonitrile 538.91
    trioctyl phosphate 206.07
    1-bromopropane 913.97
    gamma-valerolactone 1464.43
    n-decanol 274.48
    triethyl phosphate 241.2
    4-methyl-2-pentanol 470.62
    propionitrile 528.19
    vinylene carbonate 540.85
    1,1,2-trichlorotrifluoroethane 739.67
    DMS 402.15
    cumene 252.89
    2-octanol 314.72
    2-hexanone 746.44
    octyl acetate 406.51
    limonene 408.92
    1,2-dimethoxyethane 1083.94
    ethyl orthosilicate 252.22
    tributyl phosphate 262.24
    diacetone alcohol 708.83
    N,N-dimethylaniline 351.56
    acrylonitrile 417.57
    aniline 532.0
    1,3-propanediol 456.03
    bromobenzene 694.2
    dibromomethane 1341.12
    1,1,2,2-tetrachloroethane 1869.56
    2-methyl-cyclohexyl acetate 522.7
    tetrabutyl urea 318.24
    diisobutyl methanol 322.11
    2-phenylethanol 507.16
    styrene 384.38
    dioctyl adipate 415.15
    dimethyl sulfate 201.66
    ethyl butyrate 558.98
    methyl lactate 226.12
    butyl lactate 400.98
    diethyl carbonate 350.83
    propanediol butyl ether 563.8
    triethyl orthoformate 402.0
    p-tert-butyltoluene 233.85
    methyl 4-tert-butylbenzoate 473.2
    morpholine 2027.68
    tert-butylamine 932.07
    n-dodecanol 210.22
    dimethoxymethane 571.6
    ethylene carbonate 519.44
    cyrene 432.47
    2-ethoxyethyl acetate 586.4
    2-ethylhexyl acetate 629.65
    1,2,4-trichlorobenzene 659.53
    4-methylpyridine 1092.18
    dibutyl ether 622.88
    2,6-dimethyl-4-heptanol 322.11
    DEF 679.89
    dimethyl isosorbide 864.78
    tetrachloroethylene 977.74
    eugenol 422.39
    triacetin 569.86
    span 80 610.84
    1,4-butanediol 170.9
    1,1-dichloroethane 1422.12
    2-methyl-1-pentanol 693.5
    methyl formate 207.63
    2-methyl-1-butanol 829.08
    n-decane 83.05
    butyronitrile 850.87
    3,7-dimethyl-1-octanol 450.58
    1-chlorooctane 334.62
    1-chlorotetradecane 132.02
    n-nonane 89.13
    undecane 58.42
    tert-butylcyclohexane 167.17
    cyclooctane 132.94
    cyclopentanol 865.5
    tetrahydropyran 2218.16
    tert-amyl methyl ether 783.21
    2,5,8-trioxanonane 771.05
    1-hexene 804.23
    2-isopropoxyethanol 486.18
    2,2,2-trifluoroethanol 128.72
    methyl butyrate 715.82

    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