Daucene

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  • Identifiers

    CAS number
    16661-00-0

    Molecular formula
    C15H24

    SMILES
    CC1=CCC2(CCC(=C2CC1)C(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 86.2%
    Spicy 60.98%
    Sweet 56.27%
    Dry 45.93%
    Green 43.59%
    Herbal 43.58%
    Balsamic 43.06%
    Terpenic 40.89%
    Citrus 39.28%
    Fresh 37.5%

     

    Flavor
    Woody 70.43%
    Wood 53.91%
    Spice 37.95%
    Dry 37.08%
    Pine 33.43%
    Terpene 32.27%
    Turpentine 31.83%
    Sweet 31.73%
    Citrus 31.2%
    Spicy 30.61%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    9.95 (weak base)

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 275.00 to 276.00 °C. @ 760.00 mm Hg

    Flash point

    • 87.2 ˚C est.

  • Synonyms

    • Daucene
    • 16661-00-0
    • 6,8a-dimethyl-3-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene
    • RefChem:919677
    • Dauca-4,8-diene (Daucene)
    • 1,2,4,5,8,8a-Hexahydro-6,8a-dimethyl-3-isopropylazulene
    • 6,8a-dimethyl-3-(propan-2-yl)-1,2,4,5,8,8a-hexahydroazulene
    • Azulene, 2,3,3a,4,7,8-hexahydro-3a,6-dimethyl-1-(1-methylethyl)-
    • SCHEMBL21643619
    • DTXSID80937224
    • MGMBZNCFUFRSSP-UHFFFAOYSA-N
    • FD174947
    • 3-Isopropyl-6,8a-dimethyl-1,2,4,5,8,8a-hexahydroazulene
    • Azulene, 1,2,4,5,8,8a-hexahydro-3-isopropyl-6,8a-dimethyl-
    • Azulene, 1,2,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-
    • 16661-00-0

  • Applications

    Daucene (CAS 16661-00-0) is used primarily as an odorant or fragrance ingredient in industrial perfumery, serving as a base note or accord in fragrance formulations; it is also employed as a fragrance component in cosmetics and personal care products; in household and cleaning products, it acts as a scent additive to improve product odor; it may be evaluated for use as a flavor/aroma in food processing; and it can serve as an intermediate in organic synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 216.01
    methanol 119.02
    isopropanol 274.99
    water 0.15
    ethyl acetate 795.29
    n-propanol 311.39
    acetone 642.48
    n-butanol 409.49
    acetonitrile 352.47
    DMF 638.5
    toluene 1545.6
    isobutanol 316.2
    1,4-dioxane 1602.09
    methyl acetate 590.6
    THF 2241.43
    2-butanone 776.25
    n-pentanol 244.74
    sec-butanol 303.33
    n-hexane 445.48
    ethylene glycol 20.89
    NMP 615.54
    cyclohexane 764.3
    DMSO 276.46
    n-butyl acetate 1125.57
    n-octanol 324.28
    chloroform 1698.05
    n-propyl acetate 505.08
    acetic acid 113.33
    dichloromethane 1371.92
    cyclohexanone 1344.65
    propylene glycol 41.14
    isopropyl acetate 721.87
    DMAc 675.13
    2-ethoxyethanol 246.58
    isopentanol 452.59
    n-heptane 419.13
    ethyl formate 273.67
    1,2-dichloroethane 1033.04
    n-hexanol 687.53
    2-methoxyethanol 320.94
    isobutyl acetate 513.14
    tetrachloromethane 515.93
    n-pentyl acetate 631.42
    transcutol 1256.94
    n-heptanol 343.76
    ethylbenzene 691.71
    MIBK 662.68
    2-propoxyethanol 674.37
    tert-butanol 450.64
    MTBE 1109.0
    2-butoxyethanol 410.66
    propionic acid 163.87
    o-xylene 814.45
    formic acid 17.92
    diethyl ether 1256.31
    m-xylene 969.24
    p-xylene 835.86
    chlorobenzene 969.3
    dimethyl carbonate 280.43
    n-octane 160.25
    formamide 39.96
    cyclopentanone 1281.21
    2-pentanone 792.92
    anisole 859.9
    cyclopentyl methyl ether 1361.25
    gamma-butyrolactone 910.0
    1-methoxy-2-propanol 362.58
    pyridine 1226.96
    3-pentanone 778.51
    furfural 657.22
    n-dodecane 98.72
    diethylene glycol 224.39
    diisopropyl ether 638.95
    tert-amyl alcohol 395.84
    acetylacetone 773.05
    n-hexadecane 120.81
    acetophenone 613.81
    methyl propionate 565.56
    isopentyl acetate 1180.93
    trichloroethylene 1490.2
    n-nonanol 317.63
    cyclohexanol 561.7
    benzyl alcohol 357.81
    2-ethylhexanol 607.19
    isooctanol 332.06
    dipropyl ether 1167.35
    1,2-dichlorobenzene 876.24
    ethyl lactate 159.3
    propylene carbonate 571.12
    n-methylformamide 166.82
    2-pentanol 354.8
    n-pentane 361.77
    1-propoxy-2-propanol 610.75
    1-methoxy-2-propyl acetate 901.17
    2-(2-methoxypropoxy) propanol 458.65
    mesitylene 693.05
    ε-caprolactone 1001.2
    p-cymene 539.42
    epichlorohydrin 1130.24
    1,1,1-trichloroethane 1194.88
    2-aminoethanol 60.87
    morpholine-4-carbaldehyde 791.87
    sulfolane 754.81
    2,2,4-trimethylpentane 192.31
    2-methyltetrahydrofuran 1600.6
    n-hexyl acetate 874.3
    isooctane 191.77
    2-(2-butoxyethoxy)ethanol 552.48
    sec-butyl acetate 510.27
    tert-butyl acetate 864.58
    decalin 335.18
    glycerin 58.54
    diglyme 1204.39
    acrylic acid 114.46
    isopropyl myristate 442.37
    n-butyric acid 353.83
    acetyl acetate 524.8
    di(2-ethylhexyl) phthalate 302.32
    ethyl propionate 522.11
    nitromethane 262.22
    1,2-diethoxyethane 1053.72
    benzonitrile 591.42
    trioctyl phosphate 235.52
    1-bromopropane 1048.97
    gamma-valerolactone 1179.66
    n-decanol 244.59
    triethyl phosphate 357.55
    4-methyl-2-pentanol 307.17
    propionitrile 556.93
    vinylene carbonate 508.44
    1,1,2-trichlorotrifluoroethane 412.82
    DMS 594.9
    cumene 487.72
    2-octanol 271.78
    2-hexanone 585.93
    octyl acetate 469.29
    limonene 747.97
    1,2-dimethoxyethane 894.01
    ethyl orthosilicate 378.78
    tributyl phosphate 292.55
    diacetone alcohol 490.92
    N,N-dimethylaniline 602.75
    acrylonitrile 424.35
    aniline 666.29
    1,3-propanediol 130.71
    bromobenzene 1276.73
    dibromomethane 1075.9
    1,1,2,2-tetrachloroethane 1286.49
    2-methyl-cyclohexyl acetate 673.93
    tetrabutyl urea 368.11
    diisobutyl methanol 393.26
    2-phenylethanol 584.46
    styrene 740.84
    dioctyl adipate 470.97
    dimethyl sulfate 312.63
    ethyl butyrate 768.11
    methyl lactate 160.56
    butyl lactate 308.23
    diethyl carbonate 485.11
    propanediol butyl ether 249.0
    triethyl orthoformate 597.48
    p-tert-butyltoluene 551.33
    methyl 4-tert-butylbenzoate 651.61
    morpholine 1319.74
    tert-butylamine 448.68
    n-dodecanol 198.04
    dimethoxymethane 735.05
    ethylene carbonate 508.58
    cyrene 333.86
    2-ethoxyethyl acetate 730.07
    2-ethylhexyl acetate 1104.66
    1,2,4-trichlorobenzene 900.63
    4-methylpyridine 1393.69
    dibutyl ether 827.15
    2,6-dimethyl-4-heptanol 393.26
    DEF 733.25
    dimethyl isosorbide 916.92
    tetrachloroethylene 839.08
    eugenol 458.77
    triacetin 588.96
    span 80 400.51
    1,4-butanediol 52.05
    1,1-dichloroethane 1004.28
    2-methyl-1-pentanol 300.52
    methyl formate 140.65
    2-methyl-1-butanol 415.34
    n-decane 174.51
    butyronitrile 628.35
    3,7-dimethyl-1-octanol 415.49
    1-chlorooctane 456.65
    1-chlorotetradecane 210.03
    n-nonane 179.28
    undecane 125.67
    tert-butylcyclohexane 298.94
    cyclooctane 388.83
    cyclopentanol 425.98
    tetrahydropyran 2042.47
    tert-amyl methyl ether 757.72
    2,5,8-trioxanonane 731.29
    1-hexene 758.01
    2-isopropoxyethanol 259.94
    2,2,2-trifluoroethanol 55.17
    methyl butyrate 574.31

    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