Daucalene

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  • Identifiers

    CAS number
    4545-23-7

    Molecular formula
    C15H18

    SMILES
    CC1=CC2=C(C=CC(=C2C=C1)C(C)C)C

    Retention indicies (RI)

    • DB5: 1381.0
    • Carbowax: 1504.0

  • Odor profile

    Herbal 55.27%
    Spicy 55.04%
    Woody 53.39%
    Leathery 45.67%
    Phenolic 41.75%
    Earthy 38.99%
    Animal 36.52%
    Green 31.91%
    Medicinal 30.68%
    Dry 29.89%

    Scent© AI

  • Properties

    XLogP3-AA
    5.6

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    311°C

    Flash point est.
    133.14 ˚C

  • Synonyms

    • Daucalene
    • 4545-23-7
    • OQDGHUJJXGDBDZ-UHFFFAOYSA-N
    • DTXSID501271843
    • 4,6-Dimethyl-1-(1-methylethyl)naphthalene

  • Applications

    Daucalene (CAS 4545-23-7) is primarily applied in research and quality-control contexts: as a reference standard for GC–MS/LC–MS and chromatographic methods to calibrate retention behavior, set LOD/LOQ, and perform matrix-spike recoveries; as a scaffold/intermediate in organic synthesis and mechanistic studies (e.g., hydrogenation, halogenation, oxidation, cycloadditions, or radical chemistry) to access derivatives and probe selectivity; as a model compound for photothermal/oxidative stability studies, degradation kinetics, and interactions with polymers/materials; and in toxicological and environmental assays (phase partitioning, volatility, sorption) to build safety dossiers and SDS data, alongside pedagogical uses (NMR/IR/UV–Vis spectral demonstrations, computational benchmarking) and method validation in QA/QC; depending on its fully characterized structure and physicochemical profile, the scope can extend to impurity profiling, stability-indicating studies, formulation compatibility, and prior-art/patent analyses.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 224.6
    methanol 95.75
    isopropanol 206.08
    water 0.02
    ethyl acetate 1310.86
    n-propanol 291.87
    acetone 1530.63
    n-butanol 348.95
    acetonitrile 528.64
    DMF 1552.87
    toluene 1950.46
    isobutanol 251.71
    1,4-dioxane 3371.0
    methyl acetate 1109.4
    THF 5447.59
    2-butanone 1600.23
    n-pentanol 293.82
    sec-butanol 267.62
    n-hexane 1142.11
    ethylene glycol 11.39
    NMP 1354.69
    cyclohexane 988.88
    DMSO 460.72
    n-butyl acetate 2886.39
    n-octanol 398.96
    chloroform 2427.12
    n-propyl acetate 1035.9
    acetic acid 114.34
    dichloromethane 3108.53
    cyclohexanone 2887.58
    propylene glycol 23.28
    isopropyl acetate 870.14
    DMAc 1026.74
    2-ethoxyethanol 269.26
    isopentanol 343.94
    n-heptane 817.8
    ethyl formate 532.95
    1,2-dichloroethane 2886.01
    n-hexanol 935.55
    2-methoxyethanol 323.39
    isobutyl acetate 919.22
    tetrachloromethane 487.96
    n-pentyl acetate 982.6
    transcutol 935.46
    n-heptanol 365.66
    ethylbenzene 1167.39
    MIBK 857.56
    2-propoxyethanol 830.83
    tert-butanol 356.37
    MTBE 1473.63
    2-butoxyethanol 411.75
    propionic acid 163.68
    o-xylene 851.51
    formic acid 8.3
    diethyl ether 2668.15
    m-xylene 1044.1
    p-xylene 1277.51
    chlorobenzene 1239.14
    dimethyl carbonate 431.17
    n-octane 317.04
    formamide 32.5
    cyclopentanone 3368.74
    2-pentanone 1582.96
    anisole 1221.5
    cyclopentyl methyl ether 2591.76
    gamma-butyrolactone 2187.98
    1-methoxy-2-propanol 304.02
    pyridine 2457.48
    3-pentanone 1537.78
    furfural 964.65
    n-dodecane 154.71
    diethylene glycol 165.1
    diisopropyl ether 751.57
    tert-amyl alcohol 357.08
    acetylacetone 1228.59
    n-hexadecane 191.38
    acetophenone 775.23
    methyl propionate 1013.52
    isopentyl acetate 2093.03
    trichloroethylene 3437.06
    n-nonanol 372.21
    cyclohexanol 531.95
    benzyl alcohol 369.32
    2-ethylhexanol 843.91
    isooctanol 305.75
    dipropyl ether 2527.8
    1,2-dichlorobenzene 882.06
    ethyl lactate 167.67
    propylene carbonate 947.05
    n-methylformamide 283.21
    2-pentanol 317.24
    n-pentane 486.89
    1-propoxy-2-propanol 663.2
    1-methoxy-2-propyl acetate 1227.0
    2-(2-methoxypropoxy) propanol 331.4
    mesitylene 636.8
    ε-caprolactone 1789.98
    p-cymene 643.4
    epichlorohydrin 2855.3
    1,1,1-trichloroethane 1856.79
    2-aminoethanol 35.57
    morpholine-4-carbaldehyde 1403.97
    sulfolane 1350.56
    2,2,4-trimethylpentane 172.32
    2-methyltetrahydrofuran 3510.06
    n-hexyl acetate 1302.81
    isooctane 160.11
    2-(2-butoxyethoxy)ethanol 470.48
    sec-butyl acetate 767.17
    tert-butyl acetate 973.53
    decalin 458.26
    glycerin 25.65
    diglyme 1319.18
    acrylic acid 112.16
    isopropyl myristate 534.9
    n-butyric acid 359.27
    acetyl acetate 590.2
    di(2-ethylhexyl) phthalate 269.01
    ethyl propionate 923.13
    nitromethane 401.16
    1,2-diethoxyethane 1803.66
    benzonitrile 630.5
    trioctyl phosphate 237.58
    1-bromopropane 2201.29
    gamma-valerolactone 2398.34
    n-decanol 289.96
    triethyl phosphate 406.83
    4-methyl-2-pentanol 228.42
    propionitrile 672.14
    vinylene carbonate 716.84
    1,1,2-trichlorotrifluoroethane 413.65
    DMS 839.25
    cumene 655.46
    2-octanol 319.6
    2-hexanone 1289.69
    octyl acetate 640.06
    limonene 981.14
    1,2-dimethoxyethane 1697.84
    ethyl orthosilicate 440.99
    tributyl phosphate 297.77
    diacetone alcohol 482.85
    N,N-dimethylaniline 841.09
    acrylonitrile 559.44
    aniline 665.13
    1,3-propanediol 92.94
    bromobenzene 1707.75
    dibromomethane 2265.54
    1,1,2,2-tetrachloroethane 2241.92
    2-methyl-cyclohexyl acetate 857.77
    tetrabutyl urea 440.09
    diisobutyl methanol 420.94
    2-phenylethanol 668.82
    styrene 1241.13
    dioctyl adipate 536.12
    dimethyl sulfate 431.05
    ethyl butyrate 1500.65
    methyl lactate 128.55
    butyl lactate 320.26
    diethyl carbonate 749.91
    propanediol butyl ether 198.47
    triethyl orthoformate 823.63
    p-tert-butyltoluene 606.36
    methyl 4-tert-butylbenzoate 533.21
    morpholine 2788.03
    tert-butylamine 335.57
    n-dodecanol 240.76
    dimethoxymethane 1511.98
    ethylene carbonate 731.89
    cyrene 350.76
    2-ethoxyethyl acetate 976.0
    2-ethylhexyl acetate 1957.97
    1,2,4-trichlorobenzene 891.63
    4-methylpyridine 2335.21
    dibutyl ether 1528.03
    2,6-dimethyl-4-heptanol 420.94
    DEF 1567.05
    dimethyl isosorbide 932.05
    tetrachloroethylene 1359.09
    eugenol 400.15
    triacetin 548.41
    span 80 323.92
    1,4-butanediol 44.54
    1,1-dichloroethane 1932.89
    2-methyl-1-pentanol 336.29
    methyl formate 308.81
    2-methyl-1-butanol 335.86
    n-decane 310.38
    butyronitrile 833.92
    3,7-dimethyl-1-octanol 384.46
    1-chlorooctane 875.4
    1-chlorotetradecane 310.73
    n-nonane 352.6
    undecane 210.3
    tert-butylcyclohexane 393.23
    cyclooctane 473.97
    cyclopentanol 532.23
    tetrahydropyran 4393.68
    tert-amyl methyl ether 1064.19
    2,5,8-trioxanonane 672.42
    1-hexene 2066.32
    2-isopropoxyethanol 281.29
    2,2,2-trifluoroethanol 35.78
    methyl butyrate 1184.69

    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

Botanical

Name CAS Botanical Proportion
Carrot leaf (India) 8015-88-1 Daucus carota L. var. sativa, fam. Apiaceae (Umbelliferae) 3.5%
Carrot seed (France) 1 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 1.0%
Carrot seed (France) 3 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 0.54%
Carrot seed 2 8015-88-1 Daucus carota L., fam. Apiaceae (Umbelliferae) 1.0%
Prangos uechtritzii (Turkey) fruit Prangos uechtritzii Boiss. et Hausskn., fam. Apiaceae (Umbelliferae) 0.3%
Ferula elaeochytris fruit Ferula elaeochytris Korovin, fam. Apiaceae (Umbelliferae) 2.1%