Absinthin

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  • Identifiers

    CAS number
    1362-42-1

    Molecular formula
    C30H40O6

    SMILES
    C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 42.07%
    Woody 41.88%
    Spicy 39.11%
    Sweet 25.92%
    Mint 21.57%
    Balsamic 19.95%
    Herbal 19.61%
    Cooling 19.07%
    Nutty 19.06%
    Fresh 19.02%

     

    Flavor
    Bitter 86.17%
    Fatty 23.83%
    Cedarleaf 22.43%
    Sweet-like 21.21%
    Ripe apricot 19.56%
    Lovage 19.55%
    Basil 19.34%
    Red fruit 19.18%
    Leaves 18.87%
    Beet 18.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    3.78 (weak acid)

    Molecular weight
    496.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    509°C

    Flash point

    • 163.75 ˚C est.

  • Synonyms

    • Absinthin
    • 1362-42-1
    • Absynthin
    • (+)-absinthin
    • OE5992O64P
    • CHEBI:2366
    • DTXSID70929294
    • NSC-407315
    • (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione
    • (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione
    • (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo(13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24))hexacosa-3,25-diene-7,22-dione
    • (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo(13.9.2.01,16.02,14.04,13.05,9.020,24)hexacosa-3,25-diene-7,22-dione
    • RefChem:108558
    • DTXCID601514060
    • (1R,2R,5R,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo(13.9.2.01,16.02,14.04,13.05,9.020,24)hexacosa-3,25-diene-7,22-dione
    • Absinthiin
    • C30H40O6
    • (3S,3aS,6S,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)-3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-Hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-2H-7,13b-ethenopentaleno[1'',2'':6,7;5'',4'':6',7']dicyclohepta[1,2-b:1',2'-b']difuran-2,12(11H)-dione
    • (3s,3as,6s,6ar,6bs,7s,7ar,8s,10as,11s,13as,13br,13cr,14bs)-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-2h-7,13b-ethenofuro[2'',3'':4',5']azuleno[1',2':2,3]azuleno[4,5-b]furan-2,12(11h)-dione
    • UNII-OE5992O64P
    • NSC 407315
    • ABSINTHIN [MI]
    • SCHEMBL873059
    • orb1689856
    • CHEMBL4647301
    • GTPL12458
    • HY-N0742
    • s3288
    • FA71562
    • FS-6929
    • AC-35046
    • DA-48568
    • CS-0009774
    • NS00093995
    • C09286
    • Q332313
    • CHIEF BITTER PRINCIPLE OF ARTEMISIA ABSINTHIUM
    • 1362-42-1

  • Applications

    Absinthin (CAS 1362-42-1) is a natural product isolated from Artemisia absinthium that mainly exists as a bitter constituent in wormwood extracts. In practical applications, its use is limited but it is of interest for niche development: it may be explored as an odorant or bitter flavor component in fragrance and flavor research; it can serve as a reference standard for quality control of wormwood-derived extracts and essential oils; it is studied in cosmetic and personal-care research for scent-related formulation work; it may be used as a reactive intermediate in exploratory organic synthesis of sesquiterpene lactones; and it is encountered in phytochemical investigations and library screening as a representative sesquiterpene lactone. Applications are exploratory and subject to regulation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 42.18
    methanol 50.66
    isopropanol 34.05
    water 0.28
    ethyl acetate 35.98
    n-propanol 52.16
    acetone 53.58
    n-butanol 46.05
    acetonitrile 37.8
    DMF 144.47
    toluene 13.81
    isobutanol 35.16
    1,4-dioxane 68.28
    methyl acetate 39.26
    THF 111.44
    2-butanone 57.1
    n-pentanol 37.21
    sec-butanol 27.78
    n-hexane 0.71
    ethylene glycol 13.26
    NMP 129.22
    cyclohexane 1.17
    DMSO 122.68
    n-butyl acetate 36.15
    n-octanol 15.28
    chloroform 85.08
    n-propyl acetate 31.62
    acetic acid 88.82
    dichloromethane 57.53
    cyclohexanone 81.52
    propylene glycol 19.89
    isopropyl acetate 26.72
    DMAc 126.87
    2-ethoxyethanol 69.71
    isopentanol 32.56
    n-heptane 0.51
    ethyl formate 36.82
    1,2-dichloroethane 33.81
    n-hexanol 32.86
    2-methoxyethanol 100.08
    isobutyl acetate 25.99
    tetrachloromethane 12.71
    n-pentyl acetate 36.59
    transcutol 62.05
    n-heptanol 23.59
    ethylbenzene 7.72
    MIBK 28.79
    2-propoxyethanol 99.29
    tert-butanol 20.91
    MTBE 12.95
    2-butoxyethanol 66.58
    propionic acid 46.61
    o-xylene 7.48
    formic acid 44.75
    diethyl ether 22.07
    m-xylene 7.68
    p-xylene 9.81
    chlorobenzene 24.89
    dimethyl carbonate 34.38
    n-octane 0.31
    formamide 54.64
    cyclopentanone 102.25
    2-pentanone 44.97
    anisole 22.34
    cyclopentyl methyl ether 28.81
    gamma-butyrolactone 107.49
    1-methoxy-2-propanol 82.13
    pyridine 70.11
    3-pentanone 34.99
    furfural 98.49
    n-dodecane 0.29
    diethylene glycol 67.42
    diisopropyl ether 4.85
    tert-amyl alcohol 19.23
    acetylacetone 48.42
    n-hexadecane 0.35
    acetophenone 32.79
    methyl propionate 42.77
    isopentyl acetate 34.8
    trichloroethylene 75.09
    n-nonanol 16.48
    cyclohexanol 25.76
    benzyl alcohol 35.89
    2-ethylhexanol 15.68
    isooctanol 18.49
    dipropyl ether 11.53
    1,2-dichlorobenzene 24.3
    ethyl lactate 29.4
    propylene carbonate 56.41
    n-methylformamide 84.08
    2-pentanol 19.92
    n-pentane 0.84
    1-propoxy-2-propanol 54.75
    1-methoxy-2-propyl acetate 49.38
    2-(2-methoxypropoxy) propanol 41.56
    mesitylene 4.17
    ε-caprolactone 77.06
    p-cymene 5.68
    epichlorohydrin 110.48
    1,1,1-trichloroethane 29.83
    2-aminoethanol 33.33
    morpholine-4-carbaldehyde 146.45
    sulfolane 125.34
    2,2,4-trimethylpentane 0.53
    2-methyltetrahydrofuran 43.93
    n-hexyl acetate 37.14
    isooctane 0.36
    2-(2-butoxyethoxy)ethanol 54.25
    sec-butyl acetate 20.45
    tert-butyl acetate 22.61
    decalin 0.86
    glycerin 39.81
    diglyme 82.21
    acrylic acid 50.88
    isopropyl myristate 11.88
    n-butyric acid 63.58
    acetyl acetate 31.47
    di(2-ethylhexyl) phthalate 24.11
    ethyl propionate 27.21
    nitromethane 116.65
    1,2-diethoxyethane 21.58
    benzonitrile 39.81
    trioctyl phosphate 17.67
    1-bromopropane 18.86
    gamma-valerolactone 190.03
    n-decanol 9.97
    triethyl phosphate 15.58
    4-methyl-2-pentanol 12.65
    propionitrile 42.05
    vinylene carbonate 66.6
    1,1,2-trichlorotrifluoroethane 100.92
    DMS 32.67
    cumene 5.34
    2-octanol 12.45
    2-hexanone 36.74
    octyl acetate 19.26
    limonene 6.74
    1,2-dimethoxyethane 76.33
    ethyl orthosilicate 14.53
    tributyl phosphate 16.8
    diacetone alcohol 36.74
    N,N-dimethylaniline 15.24
    acrylonitrile 56.05
    aniline 27.92
    1,3-propanediol 53.97
    bromobenzene 20.7
    dibromomethane 36.73
    1,1,2,2-tetrachloroethane 57.1
    2-methyl-cyclohexyl acetate 27.37
    tetrabutyl urea 23.66
    diisobutyl methanol 6.72
    2-phenylethanol 40.84
    styrene 9.07
    dioctyl adipate 23.11
    dimethyl sulfate 51.49
    ethyl butyrate 24.04
    methyl lactate 45.15
    butyl lactate 39.32
    diethyl carbonate 17.65
    propanediol butyl ether 48.34
    triethyl orthoformate 20.11
    p-tert-butyltoluene 4.72
    methyl 4-tert-butylbenzoate 37.24
    morpholine 91.14
    tert-butylamine 8.97
    n-dodecanol 5.93
    dimethoxymethane 84.87
    ethylene carbonate 55.67
    cyrene 60.45
    2-ethoxyethyl acetate 52.22
    2-ethylhexyl acetate 27.32
    1,2,4-trichlorobenzene 33.42
    4-methylpyridine 54.19
    dibutyl ether 7.62
    2,6-dimethyl-4-heptanol 6.72
    DEF 52.02
    dimethyl isosorbide 62.43
    tetrachloroethylene 39.93
    eugenol 47.24
    triacetin 39.63
    span 80 38.91
    1,4-butanediol 28.3
    1,1-dichloroethane 30.41
    2-methyl-1-pentanol 27.18
    methyl formate 55.34
    2-methyl-1-butanol 32.93
    n-decane 0.64
    butyronitrile 38.14
    3,7-dimethyl-1-octanol 11.83
    1-chlorooctane 4.73
    1-chlorotetradecane 1.55
    n-nonane 0.47
    undecane 0.41
    tert-butylcyclohexane 0.67
    cyclooctane 0.39
    cyclopentanol 34.44
    tetrahydropyran 45.47
    tert-amyl methyl ether 11.85
    2,5,8-trioxanonane 52.61
    1-hexene 4.59
    2-isopropoxyethanol 43.9
    2,2,2-trifluoroethanol 38.82
    methyl butyrate 36.24

    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