(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl (2Z)-2-methylbut-2-enoate

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  • Identifiers

    CAS number
    79803-28-4

    Molecular formula
    C20H32O3

    SMILES
    C/C=C(/C)\C(=O)O[C@@H]1C=C(CC[C@]2([C@@]1(CC[C@@H]2C(C)C)C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 60.81%
    Mint 55.42%
    Woody 48.4%
    Fruity 43.04%
    Sweet 40.25%
    Spicy 38.51%
    Fresh 38.47%
    Cooling 34.52%
    Camphoreous 33.26%
    Floral 32.43%

     

    Flavor
    Herbal 48.82%
    Minty 38.89%
    Bitter 34.88%
    Woody 31.86%
    Spicy 31.6%
    Mint 24.54%
    Floral 23.86%
    Fresh 23.83%
    Herb 23.64%
    Spice 22.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.28 (neutral)

    Molecular weight
    320.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    393°C

    Flash point

    • 131.31 ˚C est.

  • Synonyms

    • DTXSID001319157
    • (1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl (2Z)-2-methylbut-2-enoate
    • 79803-28-4
    • 79803-28-4

  • Applications

    Chemical name: (1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl (2Z)-2-methylbut-2-enoate; CAS number: 79803-28-4. In practical terms, this complex terpenoid ester may be used as a fragrance ingredient or fixative in perfumery and cosmetics; it may be evaluated for use in flavor formulations; it could serve as a fragrance component in household and cleaning products; and it can act as organic-synthesis intermediates for the industrial production of fragrance-related and specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1042.04
    methanol 893.29
    isopropanol 1155.18
    water 0.95
    ethyl acetate 1658.59
    n-propanol 1151.7
    acetone 1845.96
    n-butanol 1039.56
    acetonitrile 696.98
    DMF 3400.76
    toluene 1976.42
    isobutanol 1084.86
    1,4-dioxane 3441.4
    methyl acetate 1232.54
    THF 4642.22
    2-butanone 1557.49
    n-pentanol 642.3
    sec-butanol 1103.31
    n-hexane 170.98
    ethylene glycol 101.44
    NMP 2455.41
    cyclohexane 444.56
    DMSO 1314.61
    n-butyl acetate 1082.77
    n-octanol 425.33
    chloroform 3419.95
    n-propyl acetate 851.61
    acetic acid 1072.02
    dichloromethane 2518.44
    cyclohexanone 2572.59
    propylene glycol 225.7
    isopropyl acetate 1522.78
    DMAc 2335.28
    2-ethoxyethanol 964.6
    isopentanol 1101.25
    n-heptane 77.98
    ethyl formate 666.53
    1,2-dichloroethane 1894.23
    n-hexanol 916.12
    2-methoxyethanol 1454.07
    isobutyl acetate 690.68
    tetrachloromethane 672.87
    n-pentyl acetate 934.68
    transcutol 3094.63
    n-heptanol 472.59
    ethylbenzene 736.79
    MIBK 1171.28
    2-propoxyethanol 1604.18
    tert-butanol 1407.49
    MTBE 1964.7
    2-butoxyethanol 946.54
    propionic acid 745.43
    o-xylene 977.64
    formic acid 315.3
    diethyl ether 1901.06
    m-xylene 1228.13
    p-xylene 922.69
    chlorobenzene 1478.89
    dimethyl carbonate 827.03
    n-octane 36.66
    formamide 560.58
    cyclopentanone 2698.16
    2-pentanone 1663.35
    anisole 1151.01
    cyclopentyl methyl ether 2370.91
    gamma-butyrolactone 2442.43
    1-methoxy-2-propanol 1601.81
    pyridine 2402.53
    3-pentanone 1309.68
    furfural 1762.81
    n-dodecane 29.29
    diethylene glycol 753.49
    diisopropyl ether 740.31
    tert-amyl alcohol 1190.0
    acetylacetone 1848.92
    n-hexadecane 36.7
    acetophenone 970.49
    methyl propionate 1334.51
    isopentyl acetate 1167.51
    trichloroethylene 3504.39
    n-nonanol 398.88
    cyclohexanol 1454.01
    benzyl alcohol 801.53
    2-ethylhexanol 512.86
    isooctanol 413.93
    dipropyl ether 627.13
    1,2-dichlorobenzene 1277.6
    ethyl lactate 361.02
    propylene carbonate 1390.18
    n-methylformamide 1047.17
    2-pentanol 1002.93
    n-pentane 198.29
    1-propoxy-2-propanol 989.64
    1-methoxy-2-propyl acetate 1325.64
    2-(2-methoxypropoxy) propanol 719.19
    mesitylene 750.82
    ε-caprolactone 2230.06
    p-cymene 330.16
    epichlorohydrin 3052.34
    1,1,1-trichloroethane 2216.98
    2-aminoethanol 342.03
    morpholine-4-carbaldehyde 2780.65
    sulfolane 2270.57
    2,2,4-trimethylpentane 121.35
    2-methyltetrahydrofuran 3049.16
    n-hexyl acetate 1226.5
    isooctane 112.88
    2-(2-butoxyethoxy)ethanol 1035.27
    sec-butyl acetate 851.57
    tert-butyl acetate 1513.55
    decalin 191.26
    glycerin 344.67
    diglyme 2003.58
    acrylic acid 612.13
    isopropyl myristate 389.62
    n-butyric acid 1272.1
    acetyl acetate 1192.76
    di(2-ethylhexyl) phthalate 379.85
    ethyl propionate 842.63
    nitromethane 1731.24
    1,2-diethoxyethane 1269.28
    benzonitrile 972.04
    trioctyl phosphate 268.33
    1-bromopropane 1279.2
    gamma-valerolactone 3386.61
    n-decanol 267.47
    triethyl phosphate 345.54
    4-methyl-2-pentanol 627.65
    propionitrile 809.69
    vinylene carbonate 1267.16
    1,1,2-trichlorotrifluoroethane 1487.17
    DMS 984.78
    cumene 463.53
    2-octanol 357.37
    2-hexanone 854.07
    octyl acetate 496.93
    limonene 501.46
    1,2-dimethoxyethane 1879.55
    ethyl orthosilicate 356.73
    tributyl phosphate 330.3
    diacetone alcohol 1125.75
    N,N-dimethylaniline 744.71
    acrylonitrile 883.59
    aniline 1434.32
    1,3-propanediol 670.64
    bromobenzene 1678.64
    dibromomethane 1714.97
    1,1,2,2-tetrachloroethane 2907.15
    2-methyl-cyclohexyl acetate 641.35
    tetrabutyl urea 405.31
    diisobutyl methanol 314.97
    2-phenylethanol 891.31
    styrene 873.37
    dioctyl adipate 482.08
    dimethyl sulfate 1104.36
    ethyl butyrate 708.3
    methyl lactate 599.44
    butyl lactate 568.18
    diethyl carbonate 478.07
    propanediol butyl ether 660.72
    triethyl orthoformate 540.85
    p-tert-butyltoluene 341.63
    methyl 4-tert-butylbenzoate 858.21
    morpholine 3551.44
    tert-butylamine 945.72
    n-dodecanol 188.89
    dimethoxymethane 2208.94
    ethylene carbonate 1181.97
    cyrene 708.37
    2-ethoxyethyl acetate 1272.06
    2-ethylhexyl acetate 901.34
    1,2,4-trichlorobenzene 1383.55
    4-methylpyridine 2679.81
    dibutyl ether 531.93
    2,6-dimethyl-4-heptanol 314.97
    DEF 1837.47
    dimethyl isosorbide 1352.28
    tetrachloroethylene 1831.72
    eugenol 737.15
    triacetin 939.85
    span 80 660.17
    1,4-butanediol 251.12
    1,1-dichloroethane 2136.74
    2-methyl-1-pentanol 725.98
    methyl formate 817.5
    2-methyl-1-butanol 1139.5
    n-decane 58.86
    butyronitrile 869.01
    3,7-dimethyl-1-octanol 458.23
    1-chlorooctane 307.73
    1-chlorotetradecane 117.05
    n-nonane 50.56
    undecane 39.38
    tert-butylcyclohexane 157.5
    cyclooctane 145.48
    cyclopentanol 1310.56
    tetrahydropyran 3349.19
    tert-amyl methyl ether 1230.78
    2,5,8-trioxanonane 1169.9
    1-hexene 527.96
    2-isopropoxyethanol 791.73
    2,2,2-trifluoroethanol 457.87
    methyl butyrate 1008.84

    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