Pellitorine

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  • Identifiers

    CAS number
    18836-52-7

    Molecular formula
    C14H25NO

    SMILES
    CCCCC/C=C/C=C/C(=O)NCC(C)C

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 62.56%
    Spicy 53.1%
    Meaty 45.46%
    Fruity 38.21%
    Savory 32.62%
    Citrus 29.55%
    Mint 28.04%
    Roasted 26.46%
    Grapefruit 26.39%
    Cooling 22.55%

     

    Flavor
    Herbal 61.65%
    Spicy 45.11%
    Woody 23.88%
    Warm 22.65%
    Herb 22.39%
    Oriental 20.81%
    Terpentine 20.37%
    Diterpene 20.22%
    Low 20.17%
    Outdoor 20.11%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    8.2 (weak base)

    Molecular weight
    223.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    345°C

    Flash point

    • 155.14 ˚C est.

    Solubility expt.

    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Pellitorine
    • 18836-52-7
    • Pellitorin
    • trans-Pellitorin
    • (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide
    • (E,E)-N-Isobutyl-2,4-decadienamide
    • (E,E)-N-(2-Methylpropyl)-2,4-decadienamide
    • (2E,4E)-N-(2-Methylpropyl)-2,4-decadienamide
    • N-Isobutyldeca-trans-2,trans-4-dienamide
    • Optaflow A
    • trans-Pellitorine
    • 2,4-Decadienamide, N-(2-methylpropyl)-, (2E,4E)-
    • BRN 1725967
    • 2,4-DECADIENAMIDE, N-ISOBUTYL-, (E,E)-
    • 2,4-Decadienamide, N-(2-methylpropyl)-, (E,E)-
    • CHEBI:69686
    • AI3-19560
    • PELLITORINE [MI]
    • (2E,4E)-N-isobutyldeca-2,4-dienamide
    • 8IS5231171
    • FEMA NO. 4148
    • 4-04-00-00636 (Beilstein Handbook Reference)
    • Pellitorine (6CI)
    • N-ISOBUTYL (E,E)-2,4-DECADIENAMIDE
    • N-ISOBUTYL-2,4-DECADIENAMIDE, TRANS,TRANS-
    • METHYLPROPYL)-2,4-DECADIENAMIDE, (E,E)-N-(2-
    • trans-Pellitorin; trans-Pellitorine
    • UNII-8IS5231171
    • Pellitorine (Standard)
    • 53608-76-7
    • SCHEMBL258097
    • SCHEMBL258098
    • CHEMBL271242
    • MEGxp0_000048
    • HY-N3097R
    • DTXSID301019978
    • HY-N3097
    • BDBM50479137
    • HB4019
    • AKOS028109310
    • 2E,4E-decadienoic acid-N-isobutylamide
    • DA-76697
    • FP146495
    • MS-23255
    • DB-234821
    • CS-0023218
    • NS00123373
    • F82123
    • A1-06834
    • Q27138027
    • (2E,4E)-N-(2-methyl-propyl)-deca-2,4-dienoic acid amide
    • NCGC00385817-01!(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide
    • 639-620-7

  • Applications

    Pellitorine (CAS 18836-52-7) is used as an intermediate in organic synthesis; it has been investigated for biological activity and can serve as a lead structure for pharmaceutical development or structure–activity relationship (SAR) studies to guide the design of related compounds; it has also been evaluated for insecticidal or repellent activity in agricultural contexts; together these aspects position Pellitorine as a natural-product framework for research and the development of new analogs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 930.91
    methanol 895.39
    isopropanol 732.27
    water 0.07
    ethyl acetate 616.8
    n-propanol 644.47
    acetone 949.11
    n-butanol 696.72
    acetonitrile 313.22
    DMF 1008.11
    toluene 221.47
    isobutanol 536.44
    1,4-dioxane 552.85
    methyl acetate 398.15
    THF 1166.92
    2-butanone 726.29
    n-pentanol 503.41
    sec-butanol 612.26
    n-hexane 99.89
    ethylene glycol 66.95
    NMP 685.86
    cyclohexane 93.88
    DMSO 1012.79
    n-butyl acetate 652.39
    n-octanol 177.32
    chloroform 1040.52
    n-propyl acetate 456.8
    acetic acid 450.4
    dichloromethane 891.57
    cyclohexanone 884.23
    propylene glycol 212.25
    isopropyl acetate 484.69
    DMAc 882.85
    2-ethoxyethanol 478.11
    isopentanol 642.9
    n-heptane 34.38
    ethyl formate 297.63
    1,2-dichloroethane 739.28
    n-hexanol 544.88
    2-methoxyethanol 712.3
    isobutyl acetate 365.7
    tetrachloromethane 128.35
    n-pentyl acetate 323.1
    transcutol 1650.66
    n-heptanol 197.19
    ethylbenzene 149.94
    MIBK 462.64
    2-propoxyethanol 679.18
    tert-butanol 780.06
    MTBE 784.45
    2-butoxyethanol 375.34
    propionic acid 346.17
    o-xylene 159.22
    formic acid 94.53
    diethyl ether 575.96
    m-xylene 189.31
    p-xylene 197.42
    chlorobenzene 316.24
    dimethyl carbonate 128.52
    n-octane 15.39
    formamide 122.99
    cyclopentanone 893.75
    2-pentanone 699.63
    anisole 285.22
    cyclopentyl methyl ether 558.21
    gamma-butyrolactone 710.24
    1-methoxy-2-propanol 669.34
    pyridine 502.47
    3-pentanone 400.88
    furfural 571.75
    n-dodecane 11.8
    diethylene glycol 355.54
    diisopropyl ether 199.98
    tert-amyl alcohol 654.25
    acetylacetone 616.76
    n-hexadecane 13.67
    acetophenone 297.49
    methyl propionate 389.93
    isopentyl acetate 632.36
    trichloroethylene 1200.79
    n-nonanol 152.28
    cyclohexanol 500.58
    benzyl alcohol 264.06
    2-ethylhexanol 313.44
    isooctanol 179.31
    dipropyl ether 300.1
    1,2-dichlorobenzene 294.31
    ethyl lactate 195.99
    propylene carbonate 466.16
    n-methylformamide 309.42
    2-pentanol 490.55
    n-pentane 56.65
    1-propoxy-2-propanol 577.09
    1-methoxy-2-propyl acetate 500.18
    2-(2-methoxypropoxy) propanol 323.89
    mesitylene 127.25
    ε-caprolactone 644.18
    p-cymene 102.61
    epichlorohydrin 915.0
    1,1,1-trichloroethane 592.45
    2-aminoethanol 236.87
    morpholine-4-carbaldehyde 597.37
    sulfolane 896.05
    2,2,4-trimethylpentane 44.86
    2-methyltetrahydrofuran 882.83
    n-hexyl acetate 414.61
    isooctane 36.13
    2-(2-butoxyethoxy)ethanol 468.54
    sec-butyl acetate 376.28
    tert-butyl acetate 491.97
    decalin 56.19
    glycerin 207.17
    diglyme 768.78
    acrylic acid 231.36
    isopropyl myristate 144.35
    n-butyric acid 716.59
    acetyl acetate 311.58
    di(2-ethylhexyl) phthalate 144.01
    ethyl propionate 336.9
    nitromethane 513.68
    1,2-diethoxyethane 560.57
    benzonitrile 310.86
    trioctyl phosphate 104.72
    1-bromopropane 489.68
    gamma-valerolactone 936.68
    n-decanol 110.53
    triethyl phosphate 144.19
    4-methyl-2-pentanol 299.47
    propionitrile 331.34
    vinylene carbonate 347.84
    1,1,2-trichlorotrifluoroethane 615.42
    DMS 241.22
    cumene 119.66
    2-octanol 143.84
    2-hexanone 540.6
    octyl acetate 178.9
    limonene 173.19
    1,2-dimethoxyethane 741.09
    ethyl orthosilicate 153.54
    tributyl phosphate 138.16
    diacetone alcohol 514.55
    N,N-dimethylaniline 211.38
    acrylonitrile 316.37
    aniline 289.31
    1,3-propanediol 384.99
    bromobenzene 336.97
    dibromomethane 652.87
    1,1,2,2-tetrachloroethane 1094.56
    2-methyl-cyclohexyl acetate 294.65
    tetrabutyl urea 173.47
    diisobutyl methanol 174.76
    2-phenylethanol 296.26
    styrene 193.43
    dioctyl adipate 202.14
    dimethyl sulfate 211.48
    ethyl butyrate 358.46
    methyl lactate 220.49
    butyl lactate 270.81
    diethyl carbonate 206.71
    propanediol butyl ether 371.73
    triethyl orthoformate 235.7
    p-tert-butyltoluene 102.05
    methyl 4-tert-butylbenzoate 246.21
    morpholine 866.67
    tert-butylamine 467.45
    n-dodecanol 81.76
    dimethoxymethane 480.85
    ethylene carbonate 306.9
    cyrene 266.93
    2-ethoxyethyl acetate 391.2
    2-ethylhexyl acetate 451.08
    1,2,4-trichlorobenzene 353.94
    4-methylpyridine 589.74
    dibutyl ether 268.49
    2,6-dimethyl-4-heptanol 174.76
    DEF 605.29
    dimethyl isosorbide 467.57
    tetrachloroethylene 602.18
    eugenol 258.95
    triacetin 311.38
    span 80 314.96
    1,4-butanediol 178.72
    1,1-dichloroethane 722.46
    2-methyl-1-pentanol 482.27
    methyl formate 201.79
    2-methyl-1-butanol 548.39
    n-decane 20.73
    butyronitrile 485.13
    3,7-dimethyl-1-octanol 217.08
    1-chlorooctane 115.1
    1-chlorotetradecane 42.44
    n-nonane 20.68
    undecane 14.93
    tert-butylcyclohexane 57.16
    cyclooctane 26.88
    cyclopentanol 435.61
    tetrahydropyran 877.47
    tert-amyl methyl ether 486.22
    2,5,8-trioxanonane 461.81
    1-hexene 373.28
    2-isopropoxyethanol 408.69
    2,2,2-trifluoroethanol 97.11
    methyl butyrate 508.19

    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