Lantadene A

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  • Identifiers

    CAS number
    467-81-2

    Molecular formula
    C35H52O5

    SMILES
    C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 81.02%
    Cedar 49.46%
    Amber 48.48%
    Dry 44.08%
    Balsamic 40.76%
    Herbal 36.68%
    Camphoreous 35.14%
    Pine 34.16%
    Tobacco 33.26%
    Vetiver 32.81%

     

    Flavor
    Woody 49.29%
    Bitter 46.15%
    Camphor 35.87%
    Herbal 29.13%
    Pine 27.95%
    Balsam 27.83%
    Minty 24.35%
    Spicy 22.44%
    Ripe apricot 22.13%
    Red fruit 21.59%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.8

    pKa est.
    5.53 (weak acid)

    Molecular weight
    552.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    453°C

    Melting point expt.

    • 297 °C

    Flash point

    • 253.57 ˚C est.

  • Synonyms

    • Rehmannic acid
    • LANTADENE A
    • 467-81-2
    • HSDB 3503
    • 22-beta-Angeloyloxyoleanolic acid
    • 9SK62WCU1W
    • Olean-12-en-28-oic acid, 22beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-
    • 22-((2-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, 22-beta(Z)-
    • Olean-12-en-28-oic acid, 22-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (22beta(Z))-
    • 22-((2-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, (22beta)
    • Olean-12-en-28-oic acid, 22-beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-
    • (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
    • OLEAN-12-EN-28-OIC ACID, 22-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)-3-OXO-, (22.BETA.)-
    • (22beta)-22-(((2Z)-2-Methyl-1-oxo-2-buten-1-yl)oxy)-3-oxoolean-12-en-28-oic acid
    • (22beta)-22-[[(2Z)-2-Methyl-1-oxo-2-buten-1-yl]oxy]-3-oxoolean-12-en-28-oic acid
    • (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-((Z)-2-methylbut-2-enoyl)oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
    • RefChem:798449
    • 22betaAngeloyloxyoleanolic acid
    • Olean12en28oic acid, 22betahydroxy3oxo, 2methylcrotonate, (Z)
    • 22((2Methyl1oxo2butenyl)oxy)3oxoolean12en28oic acid, 22beta(Z)
    • Olean12en28oic acid, 22((2methyl1oxo2butenyl)oxy)3oxo, (22beta(Z))
    • 22-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, (22 beta)
    • OLEAN-12-EN-28-OIC ACID, 22-BETA-HYDROXY-3-OXO, 2-METHYLCROTONATE, (Z)-
    • OLEAN-12-EN-28-OIC ACID, 22-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)-3-OXO-, (22BETA)-
    • UNII-9SK62WCU1W
    • Rehmannicacid
    • CHEMBL510691
    • orb1681784
    • DTXSID401139272
    • HY-N1521
    • AKOS040762278
    • FS-9303
    • CS-0017064
    • NS00094163
    • Q27273075
    • 22beta-{[(2Z)-2-Methylbut-2-enoyl]oxy}-3-oxoolean-12-en-28-oic acid
    • (22I(2))-22-[[(2Z)-2-Methyl-1-oxo-2-buten-1-yl]oxy]-3-oxoolean-12-en-28-oic acid
    • 467-81-2

  • Applications

    Lantadene A, CAS 467-81-2, is a natural triterpenoid compound derived from lantana camara. In real-world applications, it is primarily used in natural product research and toxicology studies, serving as a reference compound and for structural analysis. In pharmaceutical and pharmacognosy contexts, lantadene A is evaluated for bioactivity and as a potential lead for medicinal chemistry exploration. In agricultural and plant-science research, it is studied as a phytotoxin/allelopathic compound affecting plant growth. In analytical chemistry and safety assessment, lantadene A is commonly used to develop and validate analytical methods (e.g., GC/LC-MS) and as a reference material for exposure and residue assessments. In environmental toxicology, it is used to evaluate ecological risk and the biological effects of lantadene-type compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 36.05
    methanol 23.87
    isopropanol 29.69
    water 0.0
    ethyl acetate 37.95
    n-propanol 62.45
    acetone 28.34
    n-butanol 49.0
    acetonitrile 7.29
    DMF 256.23
    toluene 45.23
    isobutanol 35.97
    1,4-dioxane 127.87
    methyl acetate 29.55
    THF 272.01
    2-butanone 52.71
    n-pentanol 33.54
    sec-butanol 35.35
    n-hexane 1.58
    ethylene glycol 2.99
    NMP 282.44
    cyclohexane 1.98
    DMSO 51.12
    n-butyl acetate 21.1
    n-octanol 7.74
    chloroform 136.49
    n-propyl acetate 17.97
    acetic acid 31.52
    dichloromethane 79.64
    cyclohexanone 85.68
    propylene glycol 13.47
    isopropyl acetate 27.07
    DMAc 206.2
    2-ethoxyethanol 67.25
    isopentanol 27.16
    n-heptane 0.97
    ethyl formate 17.1
    1,2-dichloroethane 43.03
    n-hexanol 30.32
    2-methoxyethanol 109.17
    isobutyl acetate 12.9
    tetrachloromethane 12.72
    n-pentyl acetate 22.76
    transcutol 98.76
    n-heptanol 15.26
    ethylbenzene 14.53
    MIBK 23.64
    2-propoxyethanol 129.29
    tert-butanol 18.78
    MTBE 23.12
    2-butoxyethanol 55.68
    propionic acid 32.79
    o-xylene 19.34
    formic acid 11.87
    diethyl ether 40.66
    m-xylene 22.26
    p-xylene 12.3
    chlorobenzene 35.87
    dimethyl carbonate 38.61
    n-octane 0.29
    formamide 16.01
    cyclopentanone 132.12
    2-pentanone 49.44
    anisole 33.74
    cyclopentyl methyl ether 93.91
    gamma-butyrolactone 132.91
    1-methoxy-2-propanol 133.16
    pyridine 115.86
    3-pentanone 42.36
    furfural 90.94
    n-dodecane 0.13
    diethylene glycol 43.81
    diisopropyl ether 7.1
    tert-amyl alcohol 21.71
    acetylacetone 41.01
    n-hexadecane 0.17
    acetophenone 31.25
    methyl propionate 62.79
    isopentyl acetate 18.81
    trichloroethylene 125.22
    n-nonanol 8.94
    cyclohexanol 34.56
    benzyl alcohol 38.72
    2-ethylhexanol 11.04
    isooctanol 10.23
    dipropyl ether 17.14
    1,2-dichlorobenzene 30.89
    ethyl lactate 17.36
    propylene carbonate 46.5
    n-methylformamide 65.29
    2-pentanol 27.67
    n-pentane 2.1
    1-propoxy-2-propanol 71.63
    1-methoxy-2-propyl acetate 56.95
    2-(2-methoxypropoxy) propanol 32.31
    mesitylene 8.42
    ε-caprolactone 93.92
    p-cymene 5.34
    epichlorohydrin 177.02
    1,1,1-trichloroethane 33.71
    2-aminoethanol 20.35
    morpholine-4-carbaldehyde 266.59
    sulfolane 144.0
    2,2,4-trimethylpentane 1.07
    2-methyltetrahydrofuran 109.84
    n-hexyl acetate 23.28
    isooctane 0.68
    2-(2-butoxyethoxy)ethanol 46.31
    sec-butyl acetate 15.35
    tert-butyl acetate 25.6
    decalin 1.35
    glycerin 22.3
    diglyme 83.61
    acrylic acid 30.47
    isopropyl myristate 5.4
    n-butyric acid 54.5
    acetyl acetate 20.54
    di(2-ethylhexyl) phthalate 10.75
    ethyl propionate 21.05
    nitromethane 46.69
    1,2-diethoxyethane 26.34
    benzonitrile 20.88
    trioctyl phosphate 6.34
    1-bromopropane 32.08
    gamma-valerolactone 236.77
    n-decanol 4.53
    triethyl phosphate 9.3
    4-methyl-2-pentanol 12.03
    propionitrile 17.53
    vinylene carbonate 48.77
    1,1,2-trichlorotrifluoroethane 109.73
    DMS 25.72
    cumene 7.18
    2-octanol 6.87
    2-hexanone 24.17
    octyl acetate 9.09
    limonene 7.69
    1,2-dimethoxyethane 76.84
    ethyl orthosilicate 9.82
    tributyl phosphate 6.1
    diacetone alcohol 38.69
    N,N-dimethylaniline 25.62
    acrylonitrile 23.3
    aniline 54.69
    1,3-propanediol 39.3
    bromobenzene 35.64
    dibromomethane 49.55
    1,1,2,2-tetrachloroethane 98.52
    2-methyl-cyclohexyl acetate 15.94
    tetrabutyl urea 10.38
    diisobutyl methanol 4.82
    2-phenylethanol 37.85
    styrene 16.86
    dioctyl adipate 11.67
    dimethyl sulfate 61.72
    ethyl butyrate 15.82
    methyl lactate 45.96
    butyl lactate 24.63
    diethyl carbonate 8.6
    propanediol butyl ether 37.05
    triethyl orthoformate 15.38
    p-tert-butyltoluene 5.64
    methyl 4-tert-butylbenzoate 32.65
    morpholine 225.51
    tert-butylamine 9.09
    n-dodecanol 2.37
    dimethoxymethane 168.32
    ethylene carbonate 36.6
    cyrene 56.64
    2-ethoxyethyl acetate 39.94
    2-ethylhexyl acetate 15.21
    1,2,4-trichlorobenzene 47.73
    4-methylpyridine 97.03
    dibutyl ether 5.96
    2,6-dimethyl-4-heptanol 4.82
    DEF 87.94
    dimethyl isosorbide 64.38
    tetrachloroethylene 57.85
    eugenol 31.75
    triacetin 27.42
    span 80 33.78
    1,4-butanediol 12.04
    1,1-dichloroethane 37.99
    2-methyl-1-pentanol 20.71
    methyl formate 32.95
    2-methyl-1-butanol 33.54
    n-decane 0.39
    butyronitrile 18.15
    3,7-dimethyl-1-octanol 6.72
    1-chlorooctane 2.93
    1-chlorotetradecane 0.67
    n-nonane 0.33
    undecane 0.21
    tert-butylcyclohexane 1.14
    cyclooctane 0.88
    cyclopentanol 50.6
    tetrahydropyran 103.14
    tert-amyl methyl ether 23.29
    2,5,8-trioxanonane 42.28
    1-hexene 8.02
    2-isopropoxyethanol 40.48
    2,2,2-trifluoroethanol 12.57
    methyl butyrate 25.33

    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