(+)-Heraclenin

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  • Identifiers

    CAS number
    2880-49-1

    Molecular formula
    C16H14O5

    SMILES
    CC1([C@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 56.79%
    Berry 35.78%
    Sweet 32.64%
    Floral 32.5%
    Powdery 27.48%
    Vanilla 25.77%
    Caramellic 25.76%
    Creamy 24.81%
    Roasted 23.81%
    Burnt 23.12%

     

    Flavor
    Bitter 90.53%
    Cedarleaf 19.75%
    Parsley 19.49%
    Sweet-like 19.28%
    Bland 19.06%
    Eugenol 18.34%
    Ripe apricot 18.34%
    Naphthalic 18.28%
    Red fruit 18.17%
    Carrot 18.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.07 (neutral)

    Molecular weight
    286.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    460°C

    Flash point

    • 193.6 ˚C est.

  • Synonyms

    • Heraclenin
    • 2880-49-1
    • (+)-Heraclenin
    • 9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
    • DTXSID40182990
    • G71S84CX12
    • NSC-92228
    • 9-(((2R)-3,3-dimethyloxiran-2-yl)methoxy)furo(3,2-g)chromen-7-one
    • RefChem:905462
    • DTXCID80105481
    • (R)-9-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-
    • 9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g]chromen-7-one
    • C16H14O5
    • MFCD01725710
    • Prengenine
    • NSC92228
    • UNII-G71S84CX12
    • CCRIS 5727
    • NSC 92228
    • CHEMBL500034
    • orb1297656
    • HY-N4053
    • BDBM50361379
    • AKOS032948388
    • EBC-615824
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,3-dimethyloxiranyl)methoxy)-, (R)-
    • DA-53948
    • MS-24083
    • CS-0024542
    • Q27278868
    • 7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 9-(2,3-EPOXY-3-METHYLBUTOXY)-, (R)-(+)-
    • 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE,9-((3,3-DIMETHYLOXIRANYL)METHOXY)-, (R)-
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyloxianyl]methoxy]-
    • 9-{[(2R)-3,3-Dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g][1]benzopyran-7-one
    • 2880-49-1

  • Applications

    (+)-Heraclenin, CAS 2880-49-1, is a sesquiterpene lactone primarily used as a synthetic intermediate in natural product chemistry and as a scaffold for developing bioactive derivatives in pharmaceutical research; it is also explored in agricultural research as a potential bioactive lead for pest management; and it may serve as a reference material or starting point for analytical and synthetic workflows in research settings, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.81
    methanol 22.36
    isopropanol 15.81
    water 0.02
    ethyl acetate 43.1
    n-propanol 20.72
    acetone 60.52
    n-butanol 18.07
    acetonitrile 40.44
    DMF 105.88
    toluene 11.93
    isobutanol 15.86
    1,4-dioxane 48.35
    methyl acetate 63.6
    THF 109.28
    2-butanone 75.52
    n-pentanol 15.39
    sec-butanol 23.16
    n-hexane 0.29
    ethylene glycol 16.12
    NMP 94.41
    cyclohexane 0.66
    DMSO 149.99
    n-butyl acetate 29.67
    n-octanol 5.21
    chloroform 99.25
    n-propyl acetate 34.79
    acetic acid 63.9
    dichloromethane 120.9
    cyclohexanone 66.17
    propylene glycol 21.38
    isopropyl acetate 29.27
    DMAc 189.74
    2-ethoxyethanol 70.29
    isopentanol 19.82
    n-heptane 0.48
    ethyl formate 25.47
    1,2-dichloroethane 63.36
    n-hexanol 13.03
    2-methoxyethanol 109.58
    isobutyl acetate 22.49
    tetrachloromethane 3.75
    n-pentyl acetate 15.85
    transcutol 222.6
    n-heptanol 6.61
    ethylbenzene 6.2
    MIBK 27.36
    2-propoxyethanol 64.83
    tert-butanol 19.12
    MTBE 21.89
    2-butoxyethanol 30.8
    propionic acid 38.71
    o-xylene 7.63
    formic acid 29.52
    diethyl ether 18.81
    m-xylene 7.09
    p-xylene 8.69
    chlorobenzene 19.39
    dimethyl carbonate 31.07
    n-octane 0.23
    formamide 68.41
    cyclopentanone 84.68
    2-pentanone 43.91
    anisole 27.42
    cyclopentyl methyl ether 32.21
    gamma-butyrolactone 93.13
    1-methoxy-2-propanol 75.09
    pyridine 68.25
    3-pentanone 35.55
    furfural 83.43
    n-dodecane 0.33
    diethylene glycol 69.64
    diisopropyl ether 5.17
    tert-amyl alcohol 26.48
    acetylacetone 56.91
    n-hexadecane 0.38
    acetophenone 36.19
    methyl propionate 48.92
    isopentyl acetate 29.44
    trichloroethylene 141.81
    n-nonanol 6.37
    cyclohexanol 20.33
    benzyl alcohol 30.61
    2-ethylhexanol 9.93
    isooctanol 6.8
    dipropyl ether 10.62
    1,2-dichlorobenzene 17.9
    ethyl lactate 31.48
    propylene carbonate 45.57
    n-methylformamide 47.15
    2-pentanol 13.91
    n-pentane 0.34
    1-propoxy-2-propanol 45.11
    1-methoxy-2-propyl acetate 54.78
    2-(2-methoxypropoxy) propanol 57.38
    mesitylene 3.5
    ε-caprolactone 62.17
    p-cymene 5.75
    epichlorohydrin 142.48
    1,1,1-trichloroethane 28.37
    2-aminoethanol 25.48
    morpholine-4-carbaldehyde 111.2
    sulfolane 104.91
    2,2,4-trimethylpentane 0.73
    2-methyltetrahydrofuran 58.52
    n-hexyl acetate 18.64
    isooctane 0.36
    2-(2-butoxyethoxy)ethanol 60.96
    sec-butyl acetate 25.63
    tert-butyl acetate 29.44
    decalin 0.68
    glycerin 42.5
    diglyme 103.33
    acrylic acid 45.06
    isopropyl myristate 9.31
    n-butyric acid 36.65
    acetyl acetate 27.41
    di(2-ethylhexyl) phthalate 14.56
    ethyl propionate 31.28
    nitromethane 123.38
    1,2-diethoxyethane 39.14
    benzonitrile 27.42
    trioctyl phosphate 8.45
    1-bromopropane 21.45
    gamma-valerolactone 120.6
    n-decanol 5.02
    triethyl phosphate 19.17
    4-methyl-2-pentanol 10.23
    propionitrile 31.08
    vinylene carbonate 43.44
    1,1,2-trichlorotrifluoroethane 105.03
    DMS 39.87
    cumene 4.71
    2-octanol 4.34
    2-hexanone 33.37
    octyl acetate 12.11
    limonene 7.64
    1,2-dimethoxyethane 82.81
    ethyl orthosilicate 16.58
    tributyl phosphate 12.84
    diacetone alcohol 51.35
    N,N-dimethylaniline 18.29
    acrylonitrile 49.06
    aniline 26.7
    1,3-propanediol 34.2
    bromobenzene 17.92
    dibromomethane 55.08
    1,1,2,2-tetrachloroethane 90.89
    2-methyl-cyclohexyl acetate 25.37
    tetrabutyl urea 16.65
    diisobutyl methanol 6.9
    2-phenylethanol 28.11
    styrene 8.04
    dioctyl adipate 19.41
    dimethyl sulfate 57.68
    ethyl butyrate 24.83
    methyl lactate 45.48
    butyl lactate 23.3
    diethyl carbonate 20.84
    propanediol butyl ether 29.87
    triethyl orthoformate 21.06
    p-tert-butyltoluene 4.99
    methyl 4-tert-butylbenzoate 27.19
    morpholine 77.89
    tert-butylamine 8.56
    n-dodecanol 3.91
    dimethoxymethane 69.8
    ethylene carbonate 33.78
    cyrene 50.96
    2-ethoxyethyl acetate 39.91
    2-ethylhexyl acetate 22.69
    1,2,4-trichlorobenzene 28.49
    4-methylpyridine 52.46
    dibutyl ether 7.87
    2,6-dimethyl-4-heptanol 6.9
    DEF 53.0
    dimethyl isosorbide 69.14
    tetrachloroethylene 40.07
    eugenol 31.43
    triacetin 40.21
    span 80 30.73
    1,4-butanediol 16.19
    1,1-dichloroethane 40.9
    2-methyl-1-pentanol 18.66
    methyl formate 36.28
    2-methyl-1-butanol 21.28
    n-decane 0.43
    butyronitrile 24.01
    3,7-dimethyl-1-octanol 8.85
    1-chlorooctane 2.77
    1-chlorotetradecane 1.52
    n-nonane 0.32
    undecane 0.37
    tert-butylcyclohexane 0.56
    cyclooctane 0.26
    cyclopentanol 21.48
    tetrahydropyran 35.93
    tert-amyl methyl ether 22.73
    2,5,8-trioxanonane 76.75
    1-hexene 2.49
    2-isopropoxyethanol 47.73
    2,2,2-trifluoroethanol 27.5
    methyl butyrate 39.13

    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