11beta,13-Dihydro-8-deoxylactucin

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  • Identifiers

    CAS number
    7726-34-3

    Molecular formula
    C15H18O4

    SMILES
    C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 42.6%
    Caramellic 42.29%
    Burnt 31.75%
    Odorless 30.56%
    Spicy 29.8%
    Nutty 28.75%
    Roasted 26.22%
    Woody 24.77%
    Mint 23.76%
    Lactonic 22.82%

     

    Flavor
    Bitter 81.16%
    Lovage 20.44%
    Cedarleaf 19.99%
    Sweet-like 19.61%
    Basil 19.56%
    Fenugreek 19.4%
    Leaves 19.39%
    Seedy 19.03%
    Extremely sweet 18.75%
    Cotton candy 18.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    6.14 (neutral)

    Molecular weight
    262.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    789°C

    Flash point

    • 190.43 ˚C est.

  • Synonyms

    • 11beta,13-dihydro-8-deoxylactucin
    • CHEBI:90279
    • RefChem:1057385
    • Jacquilenin
    • Jacquinelin
    • 7726-34-3
    • Dihydro-8-deoxy-lactucin
    • CHEMBL448636
    • SCHEMBL14215976
    • DTXSID101383230
    • FS-8501
    • DA-54497
    • NS00094056
    • Q27162444
    • (3S,3aS,9aS,9bS)-3,3a,4,5,9a,9b-Hexahydro-9-(hydroxymethyl)-3,6-dimethylazuleno[4,5-b]furan-2,7-dione
    • 7726-34-3

  • Applications

    11beta,13-Dihydro-8-deoxylactucin (CAS 7726-34-3) is primarily of interest in research and development for agricultural applications as a natural antifeedant/pest deterrent in crop protection; in pharmaceutical research it is regarded as a natural product–derived scaffold for structure–activity studies and lead development in the broader discovery process; in organic synthesis it is commonly used as an intermediate or feedstock for constructing more complex sesquiterpene lactones; and in analytical chemistry it can serve as a reference standard or calibration material in natural products research and quality control.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.91
    methanol 68.37
    isopropanol 29.22
    water 2.02
    ethyl acetate 38.17
    n-propanol 26.22
    acetone 71.59
    n-butanol 28.5
    acetonitrile 37.86
    DMF 186.92
    toluene 31.57
    isobutanol 23.26
    1,4-dioxane 98.3
    methyl acetate 63.2
    THF 106.51
    2-butanone 73.38
    n-pentanol 21.48
    sec-butanol 18.46
    n-hexane 0.17
    ethylene glycol 26.87
    NMP 148.79
    cyclohexane 0.86
    DMSO 207.23
    n-butyl acetate 40.82
    n-octanol 11.32
    chloroform 169.74
    n-propyl acetate 40.05
    acetic acid 76.49
    dichloromethane 163.06
    cyclohexanone 115.44
    propylene glycol 14.7
    isopropyl acetate 31.92
    DMAc 162.86
    2-ethoxyethanol 73.63
    isopentanol 34.11
    n-heptane 0.22
    ethyl formate 54.36
    1,2-dichloroethane 82.3
    n-hexanol 24.11
    2-methoxyethanol 110.52
    isobutyl acetate 30.03
    tetrachloromethane 17.62
    n-pentyl acetate 33.68
    transcutol 92.36
    n-heptanol 18.53
    ethylbenzene 15.57
    MIBK 35.04
    2-propoxyethanol 77.42
    tert-butanol 32.86
    MTBE 9.14
    2-butoxyethanol 55.32
    propionic acid 47.09
    o-xylene 20.49
    formic acid 75.71
    diethyl ether 8.84
    m-xylene 20.3
    p-xylene 24.15
    chlorobenzene 53.1
    dimethyl carbonate 44.37
    n-octane 0.25
    formamide 117.22
    cyclopentanone 139.53
    2-pentanone 45.83
    anisole 38.82
    cyclopentyl methyl ether 25.7
    gamma-butyrolactone 169.51
    1-methoxy-2-propanol 71.07
    pyridine 130.83
    3-pentanone 32.77
    furfural 186.73
    n-dodecane 0.41
    diethylene glycol 99.88
    diisopropyl ether 3.8
    tert-amyl alcohol 20.62
    acetylacetone 73.51
    n-hexadecane 0.51
    acetophenone 61.66
    methyl propionate 41.25
    isopentyl acetate 41.62
    trichloroethylene 205.03
    n-nonanol 12.27
    cyclohexanol 28.41
    benzyl alcohol 67.04
    2-ethylhexanol 14.32
    isooctanol 16.49
    dipropyl ether 5.66
    1,2-dichlorobenzene 52.26
    ethyl lactate 36.55
    propylene carbonate 96.42
    n-methylformamide 97.82
    2-pentanol 13.5
    n-pentane 0.2
    1-propoxy-2-propanol 41.87
    1-methoxy-2-propyl acetate 51.81
    2-(2-methoxypropoxy) propanol 47.43
    mesitylene 10.71
    ε-caprolactone 91.79
    p-cymene 10.67
    epichlorohydrin 163.06
    1,1,1-trichloroethane 55.7
    2-aminoethanol 31.78
    morpholine-4-carbaldehyde 164.01
    sulfolane 182.99
    2,2,4-trimethylpentane 0.38
    2-methyltetrahydrofuran 45.04
    n-hexyl acetate 32.27
    isooctane 0.37
    2-(2-butoxyethoxy)ethanol 53.98
    sec-butyl acetate 26.36
    tert-butyl acetate 30.74
    decalin 1.09
    glycerin 51.04
    diglyme 101.43
    acrylic acid 60.82
    isopropyl myristate 14.07
    n-butyric acid 58.56
    acetyl acetate 45.97
    di(2-ethylhexyl) phthalate 28.07
    ethyl propionate 29.91
    nitromethane 133.32
    1,2-diethoxyethane 25.59
    benzonitrile 81.34
    trioctyl phosphate 18.46
    1-bromopropane 17.79
    gamma-valerolactone 188.44
    n-decanol 9.09
    triethyl phosphate 22.34
    4-methyl-2-pentanol 12.58
    propionitrile 37.06
    vinylene carbonate 110.63
    1,1,2-trichlorotrifluoroethane 133.9
    DMS 51.09
    cumene 11.11
    2-octanol 10.43
    2-hexanone 36.63
    octyl acetate 18.98
    limonene 10.25
    1,2-dimethoxyethane 92.21
    ethyl orthosilicate 19.18
    tributyl phosphate 20.67
    diacetone alcohol 50.88
    N,N-dimethylaniline 27.99
    acrylonitrile 74.89
    aniline 52.96
    1,3-propanediol 53.81
    bromobenzene 45.26
    dibromomethane 72.18
    1,1,2,2-tetrachloroethane 123.28
    2-methyl-cyclohexyl acetate 32.92
    tetrabutyl urea 27.52
    diisobutyl methanol 9.43
    2-phenylethanol 56.18
    styrene 18.12
    dioctyl adipate 25.78
    dimethyl sulfate 82.02
    ethyl butyrate 27.93
    methyl lactate 47.51
    butyl lactate 37.75
    diethyl carbonate 25.42
    propanediol butyl ether 40.01
    triethyl orthoformate 22.38
    p-tert-butyltoluene 8.88
    methyl 4-tert-butylbenzoate 47.18
    morpholine 86.17
    tert-butylamine 10.19
    n-dodecanol 6.65
    dimethoxymethane 81.08
    ethylene carbonate 89.29
    cyrene 77.65
    2-ethoxyethyl acetate 52.5
    2-ethylhexyl acetate 30.85
    1,2,4-trichlorobenzene 68.76
    4-methylpyridine 105.92
    dibutyl ether 7.09
    2,6-dimethyl-4-heptanol 9.43
    DEF 50.91
    dimethyl isosorbide 78.79
    tetrachloroethylene 87.48
    eugenol 57.92
    triacetin 45.72
    span 80 36.79
    1,4-butanediol 30.0
    1,1-dichloroethane 59.78
    2-methyl-1-pentanol 24.88
    methyl formate 94.29
    2-methyl-1-butanol 24.69
    n-decane 0.6
    butyronitrile 32.57
    3,7-dimethyl-1-octanol 12.58
    1-chlorooctane 4.62
    1-chlorotetradecane 2.19
    n-nonane 0.4
    undecane 0.49
    tert-butylcyclohexane 0.77
    cyclooctane 0.33
    cyclopentanol 34.91
    tetrahydropyran 39.39
    tert-amyl methyl ether 8.78
    2,5,8-trioxanonane 71.22
    1-hexene 1.5
    2-isopropoxyethanol 49.69
    2,2,2-trifluoroethanol 63.25
    methyl butyrate 46.48

    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