Agrocybin

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  • Identifiers

    CAS number
    544-44-5

    Molecular formula
    C8H5NO2

    SMILES
    C(C#CC#CC#CC(=O)N)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 49.96%
    Floral 23.89%
    Spicy 23.17%
    Meaty 22.14%
    Odorless 20.77%
    Savory 19.51%
    Dry 17.76%
    Warm 17.39%
    Roasted 17.18%
    Powdery 16.71%

     

    Flavor
    Bitter 84.38%
    Odorless 39.0%
    Bland 23.95%
    Nitrile 18.43%
    Sweet-like 17.12%
    Taco 16.65%
    Bread crust 16.24%
    Rotten 16.2%
    Very strong 16.04%
    Cedarleaf 16.03%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    5.33 (weak acid)

    Molecular weight
    147.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    275°C

    Melting point expt.

    • 130 - 140 °C

    Flash point

    • 187.4 ˚C est.

  • Synonyms

    • Agrocybin
    • 8-hydroxyocta-2,4,6-triynamide
    • 8-Hydroxy-2,4,6-octatriynamide
    • A0AFV4JUIT
    • UNII-A0AFV4JUIT
    • BRN 1761957
    • 2,4,6-OCTATRIYNAMIDE, 8-HYDROXY-
    • AGROCYBIN [MI]
    • NSC-636326
    • DTXSID20202786
    • 4-03-00-01047 (Beilstein Handbook Reference)
    • 8-hydroxyocta-2,4,6-trynoic acid amide
    • acetate amide
    • RefChem:110220
    • DTXCID50125277
    • Acetamid
    • Azetamid
    • CHEBI:59833
    • Essigsaeureamid
    • Ethanamid
    • 544-44-5
    • NSC636326
    • 8-Hydroxy-2,4,6-octatriyneoic amide
    • orb2942941
    • SCHEMBL1654320
    • CHEMBL1967731
    • GLXC-21059
    • HY-N14666
    • LMFA08010027
    • AKOS006341004
    • NCI60_012071
    • 544-44-5

  • Applications

    Agrocybin (CAS 544-44-5) is used as an intermediate in organic synthesis and may act as a solvent or co-solvent in industrial formulations such as coatings, inks, and cleaners; it can function as a plasticizer or stabilizer in polymer formulations to tailor mechanical properties; it is often employed as a surfactant or wetting agent to improve formulation performance; it may also serve as a chelating or complexing agent in cleaning products. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.06
    methanol 41.72
    isopropanol 14.32
    water 2.67
    ethyl acetate 7.64
    n-propanol 13.83
    acetone 31.6
    n-butanol 10.29
    acetonitrile 10.63
    DMF 349.24
    toluene 0.53
    isobutanol 8.05
    1,4-dioxane 14.16
    methyl acetate 16.88
    THF 43.72
    2-butanone 17.57
    n-pentanol 8.87
    sec-butanol 9.76
    n-hexane 0.18
    ethylene glycol 48.1
    NMP 119.17
    cyclohexane 0.1
    DMSO 338.98
    n-butyl acetate 8.53
    n-octanol 3.75
    chloroform 1.25
    n-propyl acetate 8.8
    acetic acid 30.79
    dichloromethane 1.31
    cyclohexanone 12.66
    propylene glycol 39.3
    isopropyl acetate 5.57
    DMAc 273.14
    2-ethoxyethanol 44.98
    isopentanol 8.43
    n-heptane 0.26
    ethyl formate 11.9
    1,2-dichloroethane 1.9
    n-hexanol 7.09
    2-methoxyethanol 86.3
    isobutyl acetate 5.42
    tetrachloromethane 0.34
    n-pentyl acetate 4.36
    transcutol 68.54
    n-heptanol 4.2
    ethylbenzene 0.64
    MIBK 7.87
    2-propoxyethanol 33.41
    tert-butanol 20.08
    MTBE 8.93
    2-butoxyethanol 17.58
    propionic acid 19.13
    o-xylene 0.89
    formic acid 56.04
    diethyl ether 4.66
    m-xylene 0.72
    p-xylene 0.9
    chlorobenzene 0.79
    dimethyl carbonate 19.14
    n-octane 0.13
    formamide 88.08
    cyclopentanone 28.3
    2-pentanone 10.48
    anisole 7.53
    cyclopentyl methyl ether 8.88
    gamma-butyrolactone 34.01
    1-methoxy-2-propanol 51.85
    pyridine 8.01
    3-pentanone 7.77
    furfural 39.43
    n-dodecane 0.17
    diethylene glycol 52.39
    diisopropyl ether 1.42
    tert-amyl alcohol 14.01
    acetylacetone 17.2
    n-hexadecane 0.19
    acetophenone 10.81
    methyl propionate 15.75
    isopentyl acetate 7.97
    trichloroethylene 3.73
    n-nonanol 3.92
    cyclohexanol 5.2
    benzyl alcohol 9.09
    2-ethylhexanol 4.53
    isooctanol 3.67
    dipropyl ether 4.99
    1,2-dichlorobenzene 1.28
    ethyl lactate 16.9
    propylene carbonate 15.55
    n-methylformamide 82.81
    2-pentanol 5.65
    n-pentane 0.15
    1-propoxy-2-propanol 23.52
    1-methoxy-2-propyl acetate 17.2
    2-(2-methoxypropoxy) propanol 27.68
    mesitylene 0.66
    ε-caprolactone 13.75
    p-cymene 1.23
    epichlorohydrin 23.36
    1,1,1-trichloroethane 1.1
    2-aminoethanol 46.49
    morpholine-4-carbaldehyde 96.24
    sulfolane 75.81
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 13.48
    n-hexyl acetate 6.29
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 28.42
    sec-butyl acetate 5.34
    tert-butyl acetate 8.75
    decalin 0.18
    glycerin 84.89
    diglyme 50.8
    acrylic acid 26.01
    isopropyl myristate 3.63
    n-butyric acid 13.94
    acetyl acetate 5.6
    di(2-ethylhexyl) phthalate 6.03
    ethyl propionate 8.48
    nitromethane 72.65
    1,2-diethoxyethane 11.52
    benzonitrile 5.52
    trioctyl phosphate 4.39
    1-bromopropane 0.93
    gamma-valerolactone 47.91
    n-decanol 3.31
    triethyl phosphate 7.48
    4-methyl-2-pentanol 4.01
    propionitrile 7.99
    vinylene carbonate 14.12
    1,1,2-trichlorotrifluoroethane 52.24
    DMS 11.11
    cumene 0.8
    2-octanol 2.59
    2-hexanone 9.84
    octyl acetate 5.05
    limonene 1.89
    1,2-dimethoxyethane 57.89
    ethyl orthosilicate 6.65
    tributyl phosphate 5.29
    diacetone alcohol 23.9
    N,N-dimethylaniline 8.28
    acrylonitrile 14.85
    aniline 4.65
    1,3-propanediol 34.04
    bromobenzene 0.45
    dibromomethane 0.73
    1,1,2,2-tetrachloroethane 4.49
    2-methyl-cyclohexyl acetate 8.3
    tetrabutyl urea 9.98
    diisobutyl methanol 2.99
    2-phenylethanol 7.91
    styrene 0.83
    dioctyl adipate 7.71
    dimethyl sulfate 56.06
    ethyl butyrate 7.98
    methyl lactate 33.08
    butyl lactate 9.81
    diethyl carbonate 6.89
    propanediol butyl ether 22.01
    triethyl orthoformate 8.29
    p-tert-butyltoluene 1.3
    methyl 4-tert-butylbenzoate 13.35
    morpholine 28.55
    tert-butylamine 7.22
    n-dodecanol 2.78
    dimethoxymethane 61.88
    ethylene carbonate 9.97
    cyrene 29.42
    2-ethoxyethyl acetate 9.54
    2-ethylhexyl acetate 5.74
    1,2,4-trichlorobenzene 2.31
    4-methylpyridine 8.1
    dibutyl ether 3.5
    2,6-dimethyl-4-heptanol 2.99
    DEF 28.91
    dimethyl isosorbide 33.88
    tetrachloroethylene 2.57
    eugenol 17.72
    triacetin 13.21
    span 80 16.51
    1,4-butanediol 18.5
    1,1-dichloroethane 1.09
    2-methyl-1-pentanol 7.16
    methyl formate 49.19
    2-methyl-1-butanol 8.02
    n-decane 0.23
    butyronitrile 6.27
    3,7-dimethyl-1-octanol 4.15
    1-chlorooctane 0.99
    1-chlorotetradecane 0.62
    n-nonane 0.18
    undecane 0.2
    tert-butylcyclohexane 0.22
    cyclooctane 0.06
    cyclopentanol 9.04
    tetrahydropyran 5.99
    tert-amyl methyl ether 7.83
    2,5,8-trioxanonane 41.74
    1-hexene 0.84
    2-isopropoxyethanol 24.71
    2,2,2-trifluoroethanol 20.99
    methyl butyrate 12.59

    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