Decursinol Angelate

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  • Identifiers

    CAS number
    130848-06-5

    Molecular formula
    C19H20O5

    SMILES
    C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 47.95%
    Floral 39.22%
    Fruity 38.16%
    Herbal 36.59%
    Woody 31.11%
    Mint 30.82%
    Tobacco 30.67%
    Powdery 30.01%
    Spicy 29.28%
    Caramellic 28.49%

     

    Flavor
    Bitter 65.75%
    Minty 22.28%
    Herbal 21.24%
    Parsley 20.19%
    Lovage 19.74%
    Ripe apricot 19.59%
    Heather 19.36%
    Red fruit 19.32%
    Broom 19.26%
    Genet 19.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.05 (neutral)

    Molecular weight
    328.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    434°C

    Flash point

    • 212.46 ˚C est.

  • Synonyms

    • Decursinol angelate
    • 130848-06-5
    • Acutilobin
    • LXU5241LCL
    • DTXSID401315533
    • [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
    • 2-Butenoic acid, 2-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (2Z)-
    • 2-Butenoic acid, 2-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (S-(Z))-
    • ((3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano(3,2-g)chromen-3-yl) (Z)-2-methylbut-2-enoate
    • RefChem:34537
    • DTXCID101745438
    • 5,5-dimethyl-13-oxo-4,14-dioxatricyclo(8.4.0.0^(3,8))tetradeca-1,3(8),9,11-tetraen-6-yl (2Z)-2-methylbut-2-enoate
    • (S)-8,8-dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl (Z)-2-methylbut-2-enoate
    • Decursinolangelate
    • MFCD06796687
    • UNII-LXU5241LCL
    • Decursinol angelate (Standard)
    • orb1297402
    • CHEMBL1631594
    • SCHEMBL14310264
    • HY-N4322R
    • AGABNGOXUSXQDD-XKGFZTIGSA-N
    • FFA84806
    • HY-N4322
    • s3819
    • AKOS037514990
    • CCG-267791
    • EBC-615551
    • (3S)-2,2-dimethyl-8-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl (2Z)-2-methylbut-2-enoate
    • Decursinol angelate - Bio-X trade mark
    • AC-35167
    • BD300081
    • DA-52394
    • MS-24919
    • CS-0032746
    • NS00116248
    • E80810
    • (7S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-yl (2Z)-2-methylbut-2-enoate
    • 130848-06-5

  • Applications

    Decursinol Angelate (CAS 130848-06-5) is a natural product derived from Angelica species and is commonly encountered in pharmaceutical and cosmetic research contexts. In industry, it is often used as an intermediate in the synthesis of related lignan derivatives; it can be present in botanical extracts used in cosmetics and personal care formulations; it is evaluated as a potential bioactive constituent in laboratory studies (without implying health claims); and it serves as an analytical reference material for methods that quantify Angelica-derived constituents, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.59
    methanol 24.41
    isopropanol 14.98
    water 0.03
    ethyl acetate 67.08
    n-propanol 19.13
    acetone 72.54
    n-butanol 18.46
    acetonitrile 34.36
    DMF 101.81
    toluene 53.28
    isobutanol 17.11
    1,4-dioxane 128.35
    methyl acetate 81.99
    THF 188.45
    2-butanone 95.82
    n-pentanol 20.53
    sec-butanol 17.82
    n-hexane 0.5
    ethylene glycol 2.75
    NMP 85.19
    cyclohexane 1.55
    DMSO 82.95
    n-butyl acetate 50.75
    n-octanol 9.97
    chloroform 243.4
    n-propyl acetate 57.9
    acetic acid 62.1
    dichloromethane 214.47
    cyclohexanone 118.04
    propylene glycol 3.61
    isopropyl acetate 46.65
    DMAc 233.68
    2-ethoxyethanol 63.05
    isopentanol 23.42
    n-heptane 0.43
    ethyl formate 37.56
    1,2-dichloroethane 112.67
    n-hexanol 18.67
    2-methoxyethanol 61.86
    isobutyl acetate 42.69
    tetrachloromethane 9.52
    n-pentyl acetate 36.27
    transcutol 174.83
    n-heptanol 13.5
    ethylbenzene 24.32
    MIBK 40.44
    2-propoxyethanol 73.8
    tert-butanol 21.21
    MTBE 26.52
    2-butoxyethanol 46.51
    propionic acid 30.01
    o-xylene 26.11
    formic acid 18.14
    diethyl ether 32.83
    m-xylene 22.78
    p-xylene 36.64
    chlorobenzene 60.48
    dimethyl carbonate 40.15
    n-octane 0.46
    formamide 36.3
    cyclopentanone 111.27
    2-pentanone 55.08
    anisole 56.76
    cyclopentyl methyl ether 48.81
    gamma-butyrolactone 113.37
    1-methoxy-2-propanol 42.01
    pyridine 139.43
    3-pentanone 58.0
    furfural 111.16
    n-dodecane 0.71
    diethylene glycol 46.48
    diisopropyl ether 8.52
    tert-amyl alcohol 21.79
    acetylacetone 77.62
    n-hexadecane 0.86
    acetophenone 67.9
    methyl propionate 59.67
    isopentyl acetate 51.83
    trichloroethylene 234.68
    n-nonanol 12.47
    cyclohexanol 24.49
    benzyl alcohol 57.2
    2-ethylhexanol 14.69
    isooctanol 13.82
    dipropyl ether 15.2
    1,2-dichlorobenzene 53.68
    ethyl lactate 24.56
    propylene carbonate 61.67
    n-methylformamide 36.1
    2-pentanol 11.51
    n-pentane 0.4
    1-propoxy-2-propanol 38.07
    1-methoxy-2-propyl acetate 64.57
    2-(2-methoxypropoxy) propanol 55.93
    mesitylene 11.16
    ε-caprolactone 95.26
    p-cymene 12.3
    epichlorohydrin 179.66
    1,1,1-trichloroethane 63.37
    2-aminoethanol 7.93
    morpholine-4-carbaldehyde 145.77
    sulfolane 101.2
    2,2,4-trimethylpentane 0.87
    2-methyltetrahydrofuran 83.95
    n-hexyl acetate 40.26
    isooctane 0.56
    2-(2-butoxyethoxy)ethanol 66.25
    sec-butyl acetate 43.36
    tert-butyl acetate 42.85
    decalin 1.89
    glycerin 9.45
    diglyme 132.95
    acrylic acid 28.6
    isopropyl myristate 19.14
    n-butyric acid 45.08
    acetyl acetate 53.11
    di(2-ethylhexyl) phthalate 27.53
    ethyl propionate 47.13
    nitromethane 113.33
    1,2-diethoxyethane 62.0
    benzonitrile 61.42
    trioctyl phosphate 16.38
    1-bromopropane 41.21
    gamma-valerolactone 176.9
    n-decanol 9.6
    triethyl phosphate 26.21
    4-methyl-2-pentanol 11.27
    propionitrile 38.32
    vinylene carbonate 71.7
    1,1,2-trichlorotrifluoroethane 82.61
    DMS 57.28
    cumene 14.48
    2-octanol 9.07
    2-hexanone 55.98
    octyl acetate 23.57
    limonene 12.65
    1,2-dimethoxyethane 128.6
    ethyl orthosilicate 25.31
    tributyl phosphate 21.3
    diacetone alcohol 46.22
    N,N-dimethylaniline 37.07
    acrylonitrile 50.14
    aniline 56.3
    1,3-propanediol 19.25
    bromobenzene 60.58
    dibromomethane 110.82
    1,1,2,2-tetrachloroethane 162.69
    2-methyl-cyclohexyl acetate 38.3
    tetrabutyl urea 29.27
    diisobutyl methanol 10.19
    2-phenylethanol 51.85
    styrene 31.39
    dioctyl adipate 32.67
    dimethyl sulfate 55.4
    ethyl butyrate 37.94
    methyl lactate 23.28
    butyl lactate 27.4
    diethyl carbonate 30.79
    propanediol butyl ether 26.77
    triethyl orthoformate 31.38
    p-tert-butyltoluene 10.83
    methyl 4-tert-butylbenzoate 48.41
    morpholine 119.61
    tert-butylamine 9.29
    n-dodecanol 7.46
    dimethoxymethane 95.92
    ethylene carbonate 61.26
    cyrene 58.54
    2-ethoxyethyl acetate 66.39
    2-ethylhexyl acetate 40.66
    1,2,4-trichlorobenzene 66.73
    4-methylpyridine 126.54
    dibutyl ether 16.35
    2,6-dimethyl-4-heptanol 10.19
    DEF 67.03
    dimethyl isosorbide 91.56
    tetrachloroethylene 94.14
    eugenol 50.65
    triacetin 56.6
    span 80 37.33
    1,4-butanediol 9.68
    1,1-dichloroethane 80.82
    2-methyl-1-pentanol 27.92
    methyl formate 38.01
    2-methyl-1-butanol 22.24
    n-decane 1.07
    butyronitrile 32.39
    3,7-dimethyl-1-octanol 14.38
    1-chlorooctane 6.48
    1-chlorotetradecane 3.45
    n-nonane 0.76
    undecane 0.84
    tert-butylcyclohexane 1.45
    cyclooctane 0.47
    cyclopentanol 21.3
    tetrahydropyran 81.32
    tert-amyl methyl ether 23.99
    2,5,8-trioxanonane 95.22
    1-hexene 5.32
    2-isopropoxyethanol 49.81
    2,2,2-trifluoroethanol 19.7
    methyl butyrate 60.36

    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