Dehydroagastol

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  • Identifiers

    CAS number
    142182-52-3

    Molecular formula
    C21H26O4

    SMILES
    C[C@H]1CC[C@]2([C@H](C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(=C)C)OC)O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 60.0%
    Spicy 45.9%
    Dry 37.02%
    Phenolic 35.68%
    Sweet 33.35%
    Amber 26.73%
    Herbal 25.8%
    Camphoreous 25.3%
    Warm 25.06%
    Musk 23.46%

     

    Flavor
    Bitter 70.87%
    Cedarleaf 21.34%
    Parsley 20.51%
    Lovage 20.32%
    Basil 19.97%
    Ripe apricot 19.71%
    Red fruit 19.61%
    Broom 19.26%
    Heather 19.17%
    Odorless 19.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    8.16 (weak base)

    Molecular weight
    342.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    738°C

    Flash point

    • 207.76 ˚C est.

  • Synonyms

    • Dehydroagastol
    • 142182-52-3
    • DTXSID20161965
    • 19(4-3)Abeo-11,14-dihydroxy-12-methoxy-abieta-8,11,13,15-tetraen-7-one
    • 9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylene-7-(1-methylethenyl)-, (2S-(2alpha,4aalpha,10abeta))-
    • RefChem:131451
    • DTXCID8084456
    • SCHEMBL30398628
    • (2S,4aS,10aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
    • (2S,4aS,10aS)-5,8-Dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-(prop-1-en-2-yl)-2,3,4,4a,10,10a-hexahydrophenanthren-9(1H)-one
    • 142182-52-3

  • Applications

    Dehydroagastol (CAS 142182-52-3) is used as an odorant and fixative in perfumery and cosmetics; it is commonly evaluated as an intermediate in the synthesis of specialty chemicals for industrial manufacturing; in polymer and plastics formulations it can function as a stabilizer or antioxidant and as a processing aid; in household cleaning and air-care products it may serve as an odorant component; in coatings and inks it may be added to improve scent retention and formulation stability; and in related industrial sectors it can act as a building block for the synthesis of further compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 21.27
    methanol 20.71
    isopropanol 26.76
    water 0.01
    ethyl acetate 37.71
    n-propanol 30.26
    acetone 40.8
    n-butanol 36.96
    acetonitrile 10.5
    DMF 116.67
    toluene 30.27
    isobutanol 23.88
    1,4-dioxane 64.94
    methyl acetate 32.01
    THF 200.77
    2-butanone 54.87
    n-pentanol 16.94
    sec-butanol 20.27
    n-hexane 0.69
    ethylene glycol 5.46
    NMP 99.19
    cyclohexane 1.91
    DMSO 81.04
    n-butyl acetate 36.59
    n-octanol 8.2
    chloroform 83.94
    n-propyl acetate 22.94
    acetic acid 29.84
    dichloromethane 63.51
    cyclohexanone 93.41
    propylene glycol 7.49
    isopropyl acetate 37.43
    DMAc 106.49
    2-ethoxyethanol 28.49
    isopentanol 34.28
    n-heptane 0.56
    ethyl formate 19.09
    1,2-dichloroethane 61.68
    n-hexanol 28.4
    2-methoxyethanol 64.97
    isobutyl acetate 22.22
    tetrachloromethane 10.84
    n-pentyl acetate 31.93
    transcutol 46.96
    n-heptanol 16.32
    ethylbenzene 13.01
    MIBK 40.13
    2-propoxyethanol 70.22
    tert-butanol 39.82
    MTBE 22.89
    2-butoxyethanol 39.95
    propionic acid 20.95
    o-xylene 16.14
    formic acid 10.26
    diethyl ether 23.51
    m-xylene 20.54
    p-xylene 15.74
    chlorobenzene 37.13
    dimethyl carbonate 34.89
    n-octane 0.35
    formamide 18.79
    cyclopentanone 122.75
    2-pentanone 51.75
    anisole 28.3
    cyclopentyl methyl ether 51.3
    gamma-butyrolactone 101.05
    1-methoxy-2-propanol 60.84
    pyridine 73.09
    3-pentanone 37.5
    furfural 76.71
    n-dodecane 0.33
    diethylene glycol 46.45
    diisopropyl ether 8.22
    tert-amyl alcohol 25.07
    acetylacetone 56.02
    n-hexadecane 0.41
    acetophenone 32.22
    methyl propionate 40.93
    isopentyl acetate 43.11
    trichloroethylene 114.97
    n-nonanol 9.69
    cyclohexanol 32.46
    benzyl alcohol 27.96
    2-ethylhexanol 16.14
    isooctanol 14.43
    dipropyl ether 12.82
    1,2-dichlorobenzene 34.64
    ethyl lactate 18.71
    propylene carbonate 50.29
    n-methylformamide 40.91
    2-pentanol 20.04
    n-pentane 0.93
    1-propoxy-2-propanol 42.38
    1-methoxy-2-propyl acetate 59.91
    2-(2-methoxypropoxy) propanol 33.37
    mesitylene 10.57
    ε-caprolactone 68.38
    p-cymene 9.83
    epichlorohydrin 133.04
    1,1,1-trichloroethane 48.2
    2-aminoethanol 13.57
    morpholine-4-carbaldehyde 99.77
    sulfolane 129.24
    2,2,4-trimethylpentane 0.9
    2-methyltetrahydrofuran 70.73
    n-hexyl acetate 29.79
    isooctane 0.81
    2-(2-butoxyethoxy)ethanol 37.4
    sec-butyl acetate 21.84
    tert-butyl acetate 44.02
    decalin 1.6
    glycerin 19.5
    diglyme 66.86
    acrylic acid 22.27
    isopropyl myristate 12.43
    n-butyric acid 44.47
    acetyl acetate 29.39
    di(2-ethylhexyl) phthalate 18.67
    ethyl propionate 25.91
    nitromethane 48.54
    1,2-diethoxyethane 23.55
    benzonitrile 28.24
    trioctyl phosphate 14.14
    1-bromopropane 24.85
    gamma-valerolactone 132.68
    n-decanol 6.89
    triethyl phosphate 17.85
    4-methyl-2-pentanol 16.36
    propionitrile 22.87
    vinylene carbonate 48.71
    1,1,2-trichlorotrifluoroethane 78.26
    DMS 36.15
    cumene 8.68
    2-octanol 10.3
    2-hexanone 27.32
    octyl acetate 16.13
    limonene 11.43
    1,2-dimethoxyethane 56.86
    ethyl orthosilicate 16.54
    tributyl phosphate 13.78
    diacetone alcohol 56.39
    N,N-dimethylaniline 19.49
    acrylonitrile 32.19
    aniline 41.21
    1,3-propanediol 34.0
    bromobenzene 34.9
    dibromomethane 40.14
    1,1,2,2-tetrachloroethane 90.68
    2-methyl-cyclohexyl acetate 28.29
    tetrabutyl urea 20.79
    diisobutyl methanol 10.88
    2-phenylethanol 41.32
    styrene 14.4
    dioctyl adipate 19.35
    dimethyl sulfate 53.65
    ethyl butyrate 23.21
    methyl lactate 31.15
    butyl lactate 26.21
    diethyl carbonate 17.57
    propanediol butyl ether 22.54
    triethyl orthoformate 20.2
    p-tert-butyltoluene 9.55
    methyl 4-tert-butylbenzoate 36.11
    morpholine 82.89
    tert-butylamine 16.02
    n-dodecanol 4.87
    dimethoxymethane 87.7
    ethylene carbonate 41.94
    cyrene 42.27
    2-ethoxyethyl acetate 42.04
    2-ethylhexyl acetate 32.73
    1,2,4-trichlorobenzene 44.65
    4-methylpyridine 65.6
    dibutyl ether 7.82
    2,6-dimethyl-4-heptanol 10.88
    DEF 50.03
    dimethyl isosorbide 67.67
    tetrachloroethylene 56.16
    eugenol 39.26
    triacetin 26.0
    span 80 27.92
    1,4-butanediol 9.26
    1,1-dichloroethane 43.53
    2-methyl-1-pentanol 19.21
    methyl formate 31.39
    2-methyl-1-butanol 27.01
    n-decane 0.58
    butyronitrile 24.42
    3,7-dimethyl-1-octanol 11.04
    1-chlorooctane 4.86
    1-chlorotetradecane 2.06
    n-nonane 0.43
    undecane 0.42
    tert-butylcyclohexane 1.27
    cyclooctane 0.69
    cyclopentanol 34.93
    tetrahydropyran 63.55
    tert-amyl methyl ether 19.28
    2,5,8-trioxanonane 47.41
    1-hexene 4.32
    2-isopropoxyethanol 23.1
    2,2,2-trifluoroethanol 14.57
    methyl butyrate 31.24

    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