Petasitenine

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  • Identifiers

    CAS number
    60102-37-6

    Molecular formula
    C19H27NO7

    SMILES
    C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 64.87%
    Sweet 51.64%
    Burnt 44.12%
    Roasted 38.92%
    Nutty 35.42%
    Odorless 29.79%
    Buttery 26.6%
    Coffee 25.98%
    Popcorn 22.6%
    Coumarinic 22.54%

     

    Flavor
    Bitter 61.8%
    Sweet 36.36%
    Caramel 35.72%
    Maple 29.15%
    Sugar 24.41%
    Coumarin 23.99%
    Bread 23.18%
    Fenugreek 23.06%
    Cotton candy 23.03%
    Extremely sweet 22.62%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    5.98 (weak acid)

    Molecular weight
    381.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    980°C

    Melting point expt.

    • 129 - 130 °C

    Flash point

    • 168.96 ˚C est.

  • Synonyms

    • PETASITENINE
    • Petasitenine (neutral)
    • Fukinotoxin
    • 60102-37-6
    • 737TK4X375
    • NSC-279000
    • NSC-288753
    • (1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
    • 4,8-Secosenecionan-8,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15beta,20R)-
    • Spiro(2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-4,2'-oxirane)-3,8,17-trione, 7-hydroxy-3',6,7,14-tetramethyl-, (1R-(1R*,4R*(R*),6R*,7R*))-
    • DTXSID6021115
    • (1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-spiro(2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-4,2'-oxirane)-3,8,17-trione
    • (1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
    • (1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro(2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-4,2'-oxirane)-3,8,17-trione
    • RefChem:860388
    • DTXCID601115
    • Fukinotoxin (neutral)
    • CCRIS 5781
    • UNII-737TK4X375
    • Fukinotoxin (van)
    • Petasitenine (Fukinotoxin)
    • PETASITENINE [IARC]
    • CHEBI:8031
    • SCHEMBL28616757
    • MSK159060
    • NSC 279000
    • NSC 288753
    • 4,8-Secosenecionan-8,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15.beta.,20R)-
    • HY-142063
    • CS-0373490
    • Q27107643
    • SPIRO(2,9-DIOXA-14-AZABICYCLO(9.5.1)HEPTADEC-11-ENE-4,2'-OXIRANE)-3,8,17-TRIONE, 7-HYDROXY-3',6,7,14-TETRAMETHYL-, (1R,2'R,3'R,6R,7R)-
    • 60102-37-6

  • Applications

    Petasitenine (CAS 60102-37-6) may be used as an intermediate in organic synthesis and is evaluated for niche applications in fragrance and cosmetics. It is sometimes considered as an odorant in perfumery or personal care formulations and may appear in selected household products such as air fresheners and cleaners. In industrial manufacturing, it can serve as a building block for more complex chemicals, and in coatings or inks it may be explored as an additive or processing aid under appropriate regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 205.88
    methanol 347.73
    isopropanol 113.46
    water 5.07
    ethyl acetate 164.66
    n-propanol 129.25
    acetone 307.63
    n-butanol 90.97
    acetonitrile 172.86
    DMF 699.93
    toluene 34.32
    isobutanol 76.66
    1,4-dioxane 212.16
    methyl acetate 198.51
    THF 321.77
    2-butanone 180.76
    n-pentanol 64.04
    sec-butanol 87.41
    n-hexane 1.57
    ethylene glycol 148.52
    NMP 561.9
    cyclohexane 3.31
    DMSO 840.22
    n-butyl acetate 57.09
    n-octanol 20.04
    chloroform 275.6
    n-propyl acetate 75.63
    acetic acid 1103.88
    dichloromethane 283.86
    cyclohexanone 211.88
    propylene glycol 114.01
    isopropyl acetate 90.9
    DMAc 618.92
    2-ethoxyethanol 239.15
    isopentanol 64.89
    n-heptane 1.45
    ethyl formate 157.68
    1,2-dichloroethane 163.92
    n-hexanol 45.3
    2-methoxyethanol 452.31
    isobutyl acetate 37.36
    tetrachloromethane 34.95
    n-pentyl acetate 47.65
    transcutol 306.91
    n-heptanol 28.91
    ethylbenzene 16.55
    MIBK 70.59
    2-propoxyethanol 183.24
    tert-butanol 80.31
    MTBE 39.22
    2-butoxyethanol 106.09
    propionic acid 264.9
    o-xylene 24.68
    formic acid 1024.67
    diethyl ether 66.59
    m-xylene 20.35
    p-xylene 20.93
    chlorobenzene 54.27
    dimethyl carbonate 170.43
    n-octane 0.76
    formamide 1069.45
    cyclopentanone 309.5
    2-pentanone 137.43
    anisole 54.08
    cyclopentyl methyl ether 86.15
    gamma-butyrolactone 433.04
    1-methoxy-2-propanol 264.28
    pyridine 209.21
    3-pentanone 101.96
    furfural 372.35
    n-dodecane 0.74
    diethylene glycol 221.27
    diisopropyl ether 13.5
    tert-amyl alcohol 69.68
    acetylacetone 219.83
    n-hexadecane 0.84
    acetophenone 91.14
    methyl propionate 172.91
    isopentyl acetate 48.2
    trichloroethylene 404.51
    n-nonanol 20.29
    cyclohexanol 70.54
    benzyl alcohol 93.02
    2-ethylhexanol 21.45
    isooctanol 22.27
    dipropyl ether 21.02
    1,2-dichlorobenzene 57.03
    ethyl lactate 83.12
    propylene carbonate 209.12
    n-methylformamide 474.46
    2-pentanol 49.86
    n-pentane 2.29
    1-propoxy-2-propanol 90.29
    1-methoxy-2-propyl acetate 111.53
    2-(2-methoxypropoxy) propanol 88.84
    mesitylene 10.67
    ε-caprolactone 224.93
    p-cymene 10.67
    epichlorohydrin 399.05
    1,1,1-trichloroethane 106.0
    2-aminoethanol 182.7
    morpholine-4-carbaldehyde 523.53
    sulfolane 472.76
    2,2,4-trimethylpentane 1.73
    2-methyltetrahydrofuran 145.78
    n-hexyl acetate 50.26
    isooctane 0.96
    2-(2-butoxyethoxy)ethanol 112.26
    sec-butyl acetate 46.04
    tert-butyl acetate 71.07
    decalin 2.32
    glycerin 254.12
    diglyme 220.22
    acrylic acid 366.65
    isopropyl myristate 17.46
    n-butyric acid 234.02
    acetyl acetate 160.35
    di(2-ethylhexyl) phthalate 35.78
    ethyl propionate 71.85
    nitromethane 1139.04
    1,2-diethoxyethane 56.83
    benzonitrile 86.92
    trioctyl phosphate 22.83
    1-bromopropane 51.33
    gamma-valerolactone 523.13
    n-decanol 14.24
    triethyl phosphate 34.39
    4-methyl-2-pentanol 28.22
    propionitrile 100.86
    vinylene carbonate 246.5
    1,1,2-trichlorotrifluoroethane 485.13
    DMS 92.46
    cumene 11.44
    2-octanol 15.19
    2-hexanone 67.28
    octyl acetate 27.44
    limonene 15.03
    1,2-dimethoxyethane 210.74
    ethyl orthosilicate 27.59
    tributyl phosphate 26.56
    diacetone alcohol 127.18
    N,N-dimethylaniline 42.56
    acrylonitrile 176.56
    aniline 86.88
    1,3-propanediol 203.33
    bromobenzene 44.28
    dibromomethane 144.53
    1,1,2,2-tetrachloroethane 246.42
    2-methyl-cyclohexyl acetate 43.51
    tetrabutyl urea 37.26
    diisobutyl methanol 12.62
    2-phenylethanol 72.54
    styrene 20.77
    dioctyl adipate 36.95
    dimethyl sulfate 315.22
    ethyl butyrate 44.53
    methyl lactate 192.45
    butyl lactate 58.28
    diethyl carbonate 39.79
    propanediol butyl ether 88.18
    triethyl orthoformate 34.68
    p-tert-butyltoluene 9.53
    methyl 4-tert-butylbenzoate 70.77
    morpholine 281.29
    tert-butylamine 29.96
    n-dodecanol 10.04
    dimethoxymethane 316.5
    ethylene carbonate 179.76
    cyrene 154.1
    2-ethoxyethyl acetate 98.84
    2-ethylhexyl acetate 34.84
    1,2,4-trichlorobenzene 90.35
    4-methylpyridine 159.61
    dibutyl ether 13.6
    2,6-dimethyl-4-heptanol 12.62
    DEF 201.9
    dimethyl isosorbide 142.96
    tetrachloroethylene 186.13
    eugenol 80.58
    triacetin 98.58
    span 80 68.35
    1,4-butanediol 93.83
    1,1-dichloroethane 122.11
    2-methyl-1-pentanol 49.74
    methyl formate 398.25
    2-methyl-1-butanol 66.33
    n-decane 1.23
    butyronitrile 80.65
    3,7-dimethyl-1-octanol 20.16
    1-chlorooctane 7.79
    1-chlorotetradecane 3.4
    n-nonane 0.93
    undecane 0.92
    tert-butylcyclohexane 1.53
    cyclooctane 1.26
    cyclopentanol 101.99
    tetrahydropyran 110.89
    tert-amyl methyl ether 37.67
    2,5,8-trioxanonane 142.87
    1-hexene 8.16
    2-isopropoxyethanol 122.88
    2,2,2-trifluoroethanol 418.53
    methyl butyrate 96.4

    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