Trichodesmine

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  • Identifiers

    CAS number
    548-90-3

    Molecular formula
    C18H27NO6

    SMILES
    CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 52.16%
    Sweet 37.01%
    Caramellic 23.84%
    Spicy 21.86%
    Nutty 21.64%
    Lactonic 20.94%
    Mint 19.36%
    Woody 19.2%
    Burnt 19.17%
    Milky 18.78%

     

    Flavor
    Bitter 84.99%
    Cedarleaf 21.96%
    Sweet-like 21.91%
    Bland 21.11%
    Odorless 19.77%
    Ripe apricot 19.73%
    Parsley 19.45%
    Red fruit 19.38%
    Leaves 19.32%
    Cotton candy 19.28%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    6.53 (neutral)

    Molecular weight
    353.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    695°C

    Flash point

    • 217.87 ˚C est.

  • Synonyms

    • Trichodesmine
    • 548-90-3
    • DTXSID50970148
    • (1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
    • (1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo(8.5.1.013,16)hexadec-10-ene-3,7-dione
    • RefChem:191178
    • DTXCID501397685
    • (13 alpha,14 alpha)-14,19-dihydro-12,13-dihydroxy-19-methylcrotalanan-11,15-dione
    • 111-078-1
    • (3R,4R,5R,8a1R,13aR)-4,5-dihydroxy-3-isopropyl-4,5-dimethyl-4,5,8,8a1,10,12,13,13a-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
    • C18H27NO6
    • (3R,4R,5R,13aR,13bR)-4,5-dihydroxy-4,5-dimethyl-3-(propan-2-yl)-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
    • MLS001164088
    • orb1690469
    • CHEMBL1573073
    • HMS2868L15
    • BB_NC-00710
    • MSK14182
    • BBL033962
    • STK801818
    • AKOS005622721
    • CCG-208373
    • DA-78607
    • FT161629
    • HY-12535
    • SMR000539438
    • VS-12350
    • CS-0011992
    • NS00125373
    • SR-01000801015
    • SR-01000801015-3
    • (13alpha,14alpha)-14,19-Dihydro-12,13-dihydroxy-19-methylcrotalanan-11,15-dione
    • (1R,4R,5R,6R,16R)-5,6-dihydroxy-4-isopropyl-5,6-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
    • (1R,4R,5R,6R,16R)-5,6-DIHYDROXY-5,6-DIMETHYL-4-(PROPAN-2-YL)-2,8-DIOXA-13-AZATRICYCLO[8.5.1.0(1)(3),(1)?]HEXADEC-10-ENE-3,7-DIONE
    • 548-90-3

  • Applications

    Trichodesmine (CAS 548-90-3) is a specialty organic compound that is primarily encountered as an intermediate in organic synthesis; it may also be used as a processing aid or co-solvent in industrial formulations, including coatings, inks, and adhesives; it can serve as a building block for polymers/plastics formulations and may be evaluated for use as an additive in coatings or adhesive systems; in research and development it is occasionally used as a reagent or reference material in pharmaceutical or agrochemical projects; and it may appear in cleaning or specialty formulation contexts as a non-aqueous component, subject to regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 273.72
    methanol 606.56
    isopropanol 201.83
    water 4.64
    ethyl acetate 151.26
    n-propanol 228.82
    acetone 261.89
    n-butanol 212.96
    acetonitrile 105.23
    DMF 729.9
    toluene 67.4
    isobutanol 155.32
    1,4-dioxane 306.51
    methyl acetate 157.94
    THF 559.74
    2-butanone 193.84
    n-pentanol 123.98
    sec-butanol 163.26
    n-hexane 2.91
    ethylene glycol 132.77
    NMP 718.71
    cyclohexane 6.61
    DMSO 623.35
    n-butyl acetate 88.23
    n-octanol 38.9
    chloroform 477.56
    n-propyl acetate 81.44
    acetic acid 954.5
    dichloromethane 356.94
    cyclohexanone 349.22
    propylene glycol 166.63
    isopropyl acetate 102.27
    DMAc 524.85
    2-ethoxyethanol 285.71
    isopentanol 144.45
    n-heptane 2.18
    ethyl formate 169.81
    1,2-dichloroethane 207.4
    n-hexanol 108.54
    2-methoxyethanol 602.38
    isobutyl acetate 57.53
    tetrachloromethane 57.3
    n-pentyl acetate 79.87
    transcutol 361.92
    n-heptanol 58.72
    ethylbenzene 25.95
    MIBK 98.75
    2-propoxyethanol 322.04
    tert-butanol 135.95
    MTBE 48.16
    2-butoxyethanol 183.0
    propionic acid 278.08
    o-xylene 43.85
    formic acid 792.64
    diethyl ether 77.94
    m-xylene 50.14
    p-xylene 36.06
    chlorobenzene 95.2
    dimethyl carbonate 140.09
    n-octane 1.2
    formamide 749.59
    cyclopentanone 434.35
    2-pentanone 167.75
    anisole 59.56
    cyclopentyl methyl ether 171.53
    gamma-butyrolactone 586.51
    1-methoxy-2-propanol 396.79
    pyridine 272.35
    3-pentanone 122.71
    furfural 441.85
    n-dodecane 1.08
    diethylene glycol 303.82
    diisopropyl ether 18.15
    tert-amyl alcohol 110.34
    acetylacetone 206.81
    n-hexadecane 1.28
    acetophenone 109.76
    methyl propionate 176.84
    isopentyl acetate 77.13
    trichloroethylene 515.6
    n-nonanol 38.36
    cyclohexanol 180.7
    benzyl alcohol 129.2
    2-ethylhexanol 41.88
    isooctanol 43.41
    dipropyl ether 28.27
    1,2-dichlorobenzene 92.97
    ethyl lactate 88.22
    propylene carbonate 286.79
    n-methylformamide 498.78
    2-pentanol 113.2
    n-pentane 4.53
    1-propoxy-2-propanol 162.92
    1-methoxy-2-propyl acetate 136.26
    2-(2-methoxypropoxy) propanol 112.29
    mesitylene 24.89
    ε-caprolactone 364.58
    p-cymene 18.23
    epichlorohydrin 506.79
    1,1,1-trichloroethane 150.69
    2-aminoethanol 249.16
    morpholine-4-carbaldehyde 626.91
    sulfolane 617.49
    2,2,4-trimethylpentane 2.83
    2-methyltetrahydrofuran 257.93
    n-hexyl acetate 88.45
    isooctane 2.03
    2-(2-butoxyethoxy)ethanol 161.97
    sec-butyl acetate 55.17
    tert-butyl acetate 83.48
    decalin 3.95
    glycerin 326.87
    diglyme 270.69
    acrylic acid 338.78
    isopropyl myristate 26.13
    n-butyric acid 351.49
    acetyl acetate 127.59
    di(2-ethylhexyl) phthalate 51.96
    ethyl propionate 72.61
    nitromethane 736.89
    1,2-diethoxyethane 74.4
    benzonitrile 115.88
    trioctyl phosphate 38.19
    1-bromopropane 84.45
    gamma-valerolactone 699.23
    n-decanol 24.99
    triethyl phosphate 38.54
    4-methyl-2-pentanol 57.13
    propionitrile 95.67
    vinylene carbonate 291.36
    1,1,2-trichlorotrifluoroethane 558.93
    DMS 98.19
    cumene 18.2
    2-octanol 31.83
    2-hexanone 86.92
    octyl acetate 40.53
    limonene 25.46
    1,2-dimethoxyethane 235.42
    ethyl orthosilicate 35.07
    tributyl phosphate 40.77
    diacetone alcohol 162.97
    N,N-dimethylaniline 51.18
    acrylonitrile 154.07
    aniline 144.06
    1,3-propanediol 343.83
    bromobenzene 81.3
    dibromomethane 204.12
    1,1,2,2-tetrachloroethane 378.66
    2-methyl-cyclohexyl acetate 62.2
    tetrabutyl urea 55.49
    diisobutyl methanol 21.01
    2-phenylethanol 114.7
    styrene 29.22
    dioctyl adipate 49.33
    dimethyl sulfate 269.89
    ethyl butyrate 55.73
    methyl lactate 206.56
    butyl lactate 95.4
    diethyl carbonate 41.08
    propanediol butyl ether 146.7
    triethyl orthoformate 46.33
    p-tert-butyltoluene 16.95
    methyl 4-tert-butylbenzoate 96.15
    morpholine 443.9
    tert-butylamine 46.9
    n-dodecanol 16.19
    dimethoxymethane 367.34
    ethylene carbonate 238.83
    cyrene 186.49
    2-ethoxyethyl acetate 125.73
    2-ethylhexyl acetate 58.03
    1,2,4-trichlorobenzene 136.33
    4-methylpyridine 229.84
    dibutyl ether 19.88
    2,6-dimethyl-4-heptanol 21.01
    DEF 230.14
    dimethyl isosorbide 193.8
    tetrachloroethylene 271.02
    eugenol 113.02
    triacetin 100.67
    span 80 102.93
    1,4-butanediol 135.0
    1,1-dichloroethane 179.52
    2-methyl-1-pentanol 95.0
    methyl formate 379.14
    2-methyl-1-butanol 144.73
    n-decane 2.02
    butyronitrile 100.01
    3,7-dimethyl-1-octanol 36.22
    1-chlorooctane 13.42
    1-chlorotetradecane 5.01
    n-nonane 1.59
    undecane 1.41
    tert-butylcyclohexane 2.74
    cyclooctane 2.49
    cyclopentanol 238.91
    tetrahydropyran 208.32
    tert-amyl methyl ether 51.12
    2,5,8-trioxanonane 167.46
    1-hexene 13.75
    2-isopropoxyethanol 155.53
    2,2,2-trifluoroethanol 388.9
    methyl butyrate 104.48

    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