Senecivernine

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  • Identifiers

    CAS number
    72755-25-0

    Molecular formula
    C18H25NO5

    SMILES
    C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 50.2%
    Caramellic 46.16%
    Burnt 36.94%
    Odorless 33.87%
    Nutty 33.74%
    Roasted 29.39%
    Spicy 24.4%
    Coumarinic 22.89%
    Tobacco 22.02%
    Popcorn 22.02%

     

    Flavor
    Bitter 89.82%
    Cedarleaf 21.15%
    Sweet-like 20.21%
    Fenugreek 19.71%
    Lovage 19.66%
    Ripe apricot 19.55%
    Cotton candy 19.42%
    Seedy 19.4%
    Extremely sweet 19.27%
    Red fruit 19.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.51 (neutral)

    Molecular weight
    335.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    612°C

    Flash point

    • 203.39 ˚C est.

  • Synonyms

    • Senecivernine
    • 72755-25-0
    • UNII-F02OSN86GE
    • F02OSN86GE
    • CCRIS 4341
    • (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
    • 21-Norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (12zeta,13zeta)-
    • 21-NORSENECIONAN-11,16-DIONE, 12-HYDROXY-14-METHYL-, (14.ALPHA.)-
    • (4R,5R,6R,14AR,14BR)-3,4,5,6,9,11,13,14,14A,14B-DECAHYDRO-6-HYDROXY-4,5,6-TRIMETHYL-3-METHYLENE(1,6)DIOXACYCLODODECINO(2,3,4-GH)PYRROLIZINE-2,7-DIONE
    • (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11-ene-3,8-dione
    • RefChem:182380
    • 21-NORSENECIONAN-11,16-DIONE, 12-HYDROXY-14-METHYL-, (14ALPHA)-
    • YLFSVIMMRPNPFK-UTFPFDPTSA-N
    • MFCD31693219
    • Senecivernine Impurity 1
    • Senecivernine, HPLC Grade
    • CHEBI:9109
    • CHEMBL3349185
    • SCHEMBL31504491
    • SCHEMBL31504494
    • DTXSID20993566
    • MSK14179
    • DA-67539
    • FS161633
    • HY-133591
    • CS-0128293
    • NS00066995
    • Q27108273
    • (4R,5R,6R,14aR,14bR)-6-Hydroxy-4,5,6-trimethyl-3-methylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione
    • (4R,5R,6R,9a1R,14aR)-6-hydroxy-4,5,6-trimethyl-3-methylene-3,4,5,6,9,9a1,11,13,14,14a-decahydro-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione
    • 72755-25-0

  • Applications

    Senecivernine (CAS 72755-25-0) is a pyrrolizidine alkaloid encountered in certain Senecio species and is primarily discussed in the context of toxicology and analytical chemistry rather than consumer products. In practice, it is used in research as a reference toxicant for structure-activity studies of pyrrolizidine alkaloids, and in analytical workflows as a target analyte or reference standard for detection and quantification of PAs in botanical materials, herbal products, and related foods. It may be encountered as an intermediate or precursor in synthetic work aimed at related alkaloids, and is considered in environmental and ecological studies that monitor PA-producing plants and their risk to ecosystems. Its use is typically restricted to controlled research settings and is subject to safety and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 319.03
    methanol 511.27
    isopropanol 255.89
    water 2.33
    ethyl acetate 237.88
    n-propanol 266.18
    acetone 322.9
    n-butanol 263.15
    acetonitrile 109.44
    DMF 723.11
    toluene 121.47
    isobutanol 197.56
    1,4-dioxane 420.15
    methyl acetate 194.58
    THF 606.72
    2-butanone 229.3
    n-pentanol 137.27
    sec-butanol 195.32
    n-hexane 3.31
    ethylene glycol 90.71
    NMP 430.26
    cyclohexane 8.83
    DMSO 508.25
    n-butyl acetate 122.54
    n-octanol 48.57
    chloroform 534.79
    n-propyl acetate 114.57
    acetic acid 860.7
    dichloromethane 385.27
    cyclohexanone 327.54
    propylene glycol 98.77
    isopropyl acetate 185.84
    DMAc 521.47
    2-ethoxyethanol 331.99
    isopentanol 220.75
    n-heptane 2.86
    ethyl formate 187.24
    1,2-dichloroethane 233.96
    n-hexanol 126.79
    2-methoxyethanol 632.76
    isobutyl acetate 78.37
    tetrachloromethane 65.73
    n-pentyl acetate 105.69
    transcutol 676.45
    n-heptanol 73.77
    ethylbenzene 42.33
    MIBK 160.17
    2-propoxyethanol 352.7
    tert-butanol 204.52
    MTBE 97.48
    2-butoxyethanol 209.67
    propionic acid 241.01
    o-xylene 71.84
    formic acid 559.99
    diethyl ether 149.75
    m-xylene 83.83
    p-xylene 55.09
    chlorobenzene 117.73
    dimethyl carbonate 170.86
    n-octane 1.65
    formamide 652.48
    cyclopentanone 376.79
    2-pentanone 247.92
    anisole 94.24
    cyclopentyl methyl ether 199.32
    gamma-butyrolactone 457.65
    1-methoxy-2-propanol 461.98
    pyridine 317.95
    3-pentanone 150.29
    furfural 391.38
    n-dodecane 1.79
    diethylene glycol 324.18
    diisopropyl ether 38.32
    tert-amyl alcohol 163.39
    acetylacetone 308.47
    n-hexadecane 2.09
    acetophenone 135.68
    methyl propionate 201.5
    isopentyl acetate 118.76
    trichloroethylene 552.09
    n-nonanol 52.11
    cyclohexanol 201.65
    benzyl alcohol 157.11
    2-ethylhexanol 54.63
    isooctanol 58.41
    dipropyl ether 42.92
    1,2-dichlorobenzene 113.1
    ethyl lactate 89.41
    propylene carbonate 241.37
    n-methylformamide 406.12
    2-pentanol 167.46
    n-pentane 6.1
    1-propoxy-2-propanol 187.25
    1-methoxy-2-propyl acetate 189.77
    2-(2-methoxypropoxy) propanol 152.91
    mesitylene 41.85
    ε-caprolactone 311.16
    p-cymene 26.3
    epichlorohydrin 500.3
    1,1,1-trichloroethane 190.1
    2-aminoethanol 187.07
    morpholine-4-carbaldehyde 579.58
    sulfolane 434.18
    2,2,4-trimethylpentane 4.36
    2-methyltetrahydrofuran 274.04
    n-hexyl acetate 118.19
    isooctane 3.55
    2-(2-butoxyethoxy)ethanol 231.92
    sec-butyl acetate 91.81
    tert-butyl acetate 151.43
    decalin 5.27
    glycerin 220.63
    diglyme 397.74
    acrylic acid 256.53
    isopropyl myristate 40.82
    n-butyric acid 390.3
    acetyl acetate 207.35
    di(2-ethylhexyl) phthalate 63.07
    ethyl propionate 102.04
    nitromethane 745.97
    1,2-diethoxyethane 149.91
    benzonitrile 138.48
    trioctyl phosphate 43.54
    1-bromopropane 104.03
    gamma-valerolactone 646.61
    n-decanol 35.7
    triethyl phosphate 51.14
    4-methyl-2-pentanol 97.66
    propionitrile 112.6
    vinylene carbonate 272.55
    1,1,2-trichlorotrifluoroethane 457.88
    DMS 132.22
    cumene 29.35
    2-octanol 42.32
    2-hexanone 114.97
    octyl acetate 57.11
    limonene 33.72
    1,2-dimethoxyethane 341.92
    ethyl orthosilicate 49.24
    tributyl phosphate 51.67
    diacetone alcohol 228.61
    N,N-dimethylaniline 72.67
    acrylonitrile 164.36
    aniline 183.83
    1,3-propanediol 347.43
    bromobenzene 102.01
    dibromomethane 220.71
    1,1,2,2-tetrachloroethane 391.6
    2-methyl-cyclohexyl acetate 76.74
    tetrabutyl urea 68.46
    diisobutyl methanol 36.28
    2-phenylethanol 142.97
    styrene 50.15
    dioctyl adipate 63.77
    dimethyl sulfate 262.65
    ethyl butyrate 79.05
    methyl lactate 186.51
    butyl lactate 103.52
    diethyl carbonate 61.18
    propanediol butyl ether 161.84
    triethyl orthoformate 66.45
    p-tert-butyltoluene 25.17
    methyl 4-tert-butylbenzoate 120.04
    morpholine 508.08
    tert-butylamine 79.57
    n-dodecanol 24.69
    dimethoxymethane 477.83
    ethylene carbonate 234.44
    cyrene 189.23
    2-ethoxyethyl acetate 186.68
    2-ethylhexyl acetate 84.06
    1,2,4-trichlorobenzene 143.93
    4-methylpyridine 294.18
    dibutyl ether 36.93
    2,6-dimethyl-4-heptanol 36.28
    DEF 258.07
    dimethyl isosorbide 232.84
    tetrachloroethylene 280.91
    eugenol 131.04
    triacetin 130.28
    span 80 125.92
    1,4-butanediol 112.58
    1,1-dichloroethane 225.68
    2-methyl-1-pentanol 129.53
    methyl formate 313.93
    2-methyl-1-butanol 196.24
    n-decane 2.95
    butyronitrile 129.57
    3,7-dimethyl-1-octanol 54.99
    1-chlorooctane 18.09
    1-chlorotetradecane 7.97
    n-nonane 2.17
    undecane 2.22
    tert-butylcyclohexane 3.97
    cyclooctane 3.35
    cyclopentanol 207.25
    tetrahydropyran 287.25
    tert-amyl methyl ether 84.01
    2,5,8-trioxanonane 250.59
    1-hexene 18.67
    2-isopropoxyethanol 204.76
    2,2,2-trifluoroethanol 326.42
    methyl butyrate 135.47

    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