Alantolactone

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  • Identifiers

    CAS number
    546-43-0

    Molecular formula
    C15H20O2

    SMILES
    C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 47.71%
    Spicy 37.93%
    Tobacco 29.2%
    Sweet 28.73%
    Green 26.28%
    Mint 25.07%
    Coconut 24.97%
    Herbal 23.87%
    Lactonic 22.65%
    Coumarinic 22.52%

     

    Flavor
    Bitter 75.91%
    Lovage 21.25%
    Cedarleaf 21.16%
    Ripe apricot 20.5%
    Red fruit 20.09%
    Basil 19.76%
    Leaves 19.12%
    Parsley 19.09%
    Fenugreek 19.07%
    Nitrile 18.89%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.44 (weak base)

    Molecular weight
    232.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    408°C

    Flash point

    • 162.82 ˚C est.

  • Synonyms

    • Alantolactone
    • helenine
    • 546-43-0
    • helenin
    • Eupatal
    • Alant camphor
    • Inula camphor
    • Elecampane camphor
    • CHEBI:2540
    • AI3-31147
    • UNII-M7GSN5Q1M6
    • EINECS 208-899-3
    • M7GSN5Q1M6
    • NSC 93131
    • NSC 302289
    • NSC93131
    • NSC-93131
    • ALANTOLACTONE [MI]
    • CHEMBL136356
    • (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
    • Alantic anhydride
    • DTXSID90877864
    • NSC-333843
    • (3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylene-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
    • Naphtho[2,3-b]furan-2(3H)-one,3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-,(3aR,5S,8aR,9aR)-
    • 4alphaH-Eudesma-5,11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone
    • (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
    • Naphtho(2,3-b)furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3a alpha,5beta,8a beta,9a alpha))-
    • Helenine?
    • (+)-Alantolactone
    • 8.BETA.-HYDROXY-4.ALPHA.H-EUDESM-5-EN-12-OIC ACID .GAMMA.-LACTONE
    • (3aR,5S,8aR,9aR)-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one
    • (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho(2,3-b)furan-2(3H)-one
    • Spectrum_000297
    • (+)-Alantolactone; Alant camphor; Inula camphor
    • Alantolactone (Standard)
    • Spectrum2_000297
    • Spectrum3_001358
    • Spectrum4_001772
    • Spectrum5_000383
    • Epitope ID:119691
    • BSPBio_003175
    • KBioGR_002284
    • KBioSS_000777
    • SPECTRUM310010
    • SCHEMBL155169
    • SPBio_000234
    • HY-N0038R
    • KBio2_000777
    • KBio2_003345
    • KBio2_005913
    • KBio3_002395
    • Alantolactone, >=98% (HPLC)
    • PXOYOCNNSUAQNS-AGNJHWRGSA-N
    • DTXCID701015930
    • GLXC-02854
    • HY-N0038
    • BDBM50096873
    • CCG-39639
    • s8318
    • AKOS015906135
    • CS-3595
    • FA65639
    • LMPR0103190013
    • SDCCGMLS-0066583.P001
    • NCGC00178225-01
    • NCGC00178225-02
    • NCGC00178225-05
    • (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f]benzofuran-2-one
    • (3AR-(3aalpha,5beta,8abeta,9aalpha))-3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho(2,3-b)furan-2(3H)-one
    • AC-31414
    • BS-17042
    • NCI60_042073
    • C09289
    • Q21099633
    • 4.alpha.H-Eudesma-5, 8.beta.-hydroxy-, .gamma.-lactone
    • 8BETA-HYDROXY-4ALPHAH-EUDESM-5-EN-12-OIC ACID GAMMA-LACTONE
    • 4alphaH-Eudesma-5,11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone (8CI)
    • [3aR-(3a alpha,5 beta,8a beta,9a alpha)]-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one
    • 208-899-3
    • 215-803-3
    • Naphtho[2, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, [3aR-(3a.alpha.,5.beta.,8a.beta.,9a.alpha.)]-
    • Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,5S,8aR,9aR)-

  • Applications

    Alantolactone (CAS 546-43-0) is a natural sesquiterpene lactone derived from elecampane and is primarily studied for its biological activity, often used as a chemical intermediate in organic synthesis. In fragrance applications, it may be employed as a natural aroma constituent in limited formulations; in cosmetics and personal care, it is evaluated as a research ingredient with potential scent-related or bioactive roles. In agriculture, its biological activity is being explored for pest control and crop protection. In industrial manufacturing, alantolactone can serve as a precursor or building block for the synthesis of other sesquiterpene lactones and related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 303.49
    methanol 342.66
    isopropanol 308.51
    water 0.25
    ethyl acetate 672.85
    n-propanol 361.66
    acetone 699.33
    n-butanol 369.2
    acetonitrile 348.76
    DMF 1140.98
    toluene 1082.03
    isobutanol 272.68
    1,4-dioxane 1325.86
    methyl acetate 562.18
    THF 1879.85
    2-butanone 753.57
    n-pentanol 134.87
    sec-butanol 213.15
    n-hexane 6.26
    ethylene glycol 41.39
    NMP 910.96
    cyclohexane 47.67
    DMSO 476.32
    n-butyl acetate 447.96
    n-octanol 60.17
    chloroform 2254.27
    n-propyl acetate 300.68
    acetic acid 242.04
    dichloromethane 1875.46
    cyclohexanone 1138.54
    propylene glycol 66.32
    isopropyl acetate 480.38
    DMAc 736.28
    2-ethoxyethanol 262.94
    isopentanol 341.76
    n-heptane 6.59
    ethyl formate 340.33
    1,2-dichloroethane 1121.43
    n-hexanol 225.19
    2-methoxyethanol 602.78
    isobutyl acetate 229.33
    tetrachloromethane 189.43
    n-pentyl acetate 258.69
    transcutol 1946.36
    n-heptanol 84.58
    ethylbenzene 215.41
    MIBK 408.94
    2-propoxyethanol 512.44
    tert-butanol 308.77
    MTBE 380.08
    2-butoxyethanol 237.48
    propionic acid 244.16
    o-xylene 350.2
    formic acid 99.84
    diethyl ether 469.28
    m-xylene 542.62
    p-xylene 274.1
    chlorobenzene 972.53
    dimethyl carbonate 322.07
    n-octane 2.58
    formamide 233.4
    cyclopentanone 1316.31
    2-pentanone 638.76
    anisole 487.56
    cyclopentyl methyl ether 787.51
    gamma-butyrolactone 1212.42
    1-methoxy-2-propanol 496.83
    pyridine 1418.91
    3-pentanone 470.72
    furfural 1010.92
    n-dodecane 3.04
    diethylene glycol 341.22
    diisopropyl ether 147.12
    tert-amyl alcohol 188.66
    acetylacetone 727.32
    n-hexadecane 3.91
    acetophenone 435.65
    methyl propionate 538.21
    isopentyl acetate 447.01
    trichloroethylene 2479.94
    n-nonanol 62.37
    cyclohexanol 380.65
    benzyl alcohol 344.53
    2-ethylhexanol 119.82
    isooctanol 80.92
    dipropyl ether 135.54
    1,2-dichlorobenzene 731.2
    ethyl lactate 142.42
    propylene carbonate 634.2
    n-methylformamide 497.7
    2-pentanol 215.63
    n-pentane 15.02
    1-propoxy-2-propanol 317.55
    1-methoxy-2-propyl acetate 574.57
    2-(2-methoxypropoxy) propanol 297.61
    mesitylene 247.53
    ε-caprolactone 840.1
    p-cymene 108.96
    epichlorohydrin 1692.64
    1,1,1-trichloroethane 842.13
    2-aminoethanol 121.85
    morpholine-4-carbaldehyde 1102.59
    sulfolane 881.8
    2,2,4-trimethylpentane 11.28
    2-methyltetrahydrofuran 1053.38
    n-hexyl acetate 318.28
    isooctane 13.17
    2-(2-butoxyethoxy)ethanol 425.6
    sec-butyl acetate 264.84
    tert-butyl acetate 452.62
    decalin 21.97
    glycerin 120.28
    diglyme 842.25
    acrylic acid 232.98
    isopropyl myristate 110.65
    n-butyric acid 440.67
    acetyl acetate 408.36
    di(2-ethylhexyl) phthalate 137.18
    ethyl propionate 278.15
    nitromethane 582.98
    1,2-diethoxyethane 516.78
    benzonitrile 642.95
    trioctyl phosphate 81.91
    1-bromopropane 481.52
    gamma-valerolactone 1469.3
    n-decanol 44.38
    triethyl phosphate 127.17
    4-methyl-2-pentanol 150.26
    propionitrile 402.11
    vinylene carbonate 660.23
    1,1,2-trichlorotrifluoroethane 619.07
    DMS 415.16
    cumene 126.98
    2-octanol 51.67
    2-hexanone 269.52
    octyl acetate 133.47
    limonene 129.34
    1,2-dimethoxyethane 546.0
    ethyl orthosilicate 122.74
    tributyl phosphate 119.63
    diacetone alcohol 379.67
    N,N-dimethylaniline 261.89
    acrylonitrile 536.76
    aniline 844.43
    1,3-propanediol 258.66
    bromobenzene 1084.29
    dibromomethane 1017.22
    1,1,2,2-tetrachloroethane 1629.17
    2-methyl-cyclohexyl acetate 219.82
    tetrabutyl urea 138.14
    diisobutyl methanol 80.17
    2-phenylethanol 372.73
    styrene 311.02
    dioctyl adipate 176.24
    dimethyl sulfate 374.4
    ethyl butyrate 249.17
    methyl lactate 230.36
    butyl lactate 207.64
    diethyl carbonate 187.94
    propanediol butyl ether 231.66
    triethyl orthoformate 183.42
    p-tert-butyltoluene 106.44
    methyl 4-tert-butylbenzoate 273.35
    morpholine 1458.92
    tert-butylamine 168.0
    n-dodecanol 33.33
    dimethoxymethane 882.24
    ethylene carbonate 556.29
    cyrene 274.0
    2-ethoxyethyl acetate 502.2
    2-ethylhexyl acetate 330.91
    1,2,4-trichlorobenzene 858.52
    4-methylpyridine 1583.04
    dibutyl ether 105.25
    2,6-dimethyl-4-heptanol 80.17
    DEF 628.43
    dimethyl isosorbide 571.79
    tetrachloroethylene 924.32
    eugenol 277.36
    triacetin 334.61
    span 80 217.66
    1,4-butanediol 66.3
    1,1-dichloroethane 1057.14
    2-methyl-1-pentanol 157.78
    methyl formate 396.52
    2-methyl-1-butanol 266.09
    n-decane 4.96
    butyronitrile 417.58
    3,7-dimethyl-1-octanol 100.82
    1-chlorooctane 45.49
    1-chlorotetradecane 17.77
    n-nonane 3.85
    undecane 3.73
    tert-butylcyclohexane 16.67
    cyclooctane 14.07
    cyclopentanol 370.25
    tetrahydropyran 1187.78
    tert-amyl methyl ether 219.49
    2,5,8-trioxanonane 506.17
    1-hexene 49.95
    2-isopropoxyethanol 195.7
    2,2,2-trifluoroethanol 120.57
    methyl butyrate 339.43

    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