Triglochinin

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  • Identifiers

    CAS number
    28876-11-1

    Molecular formula
    C14H17NO10

    SMILES
    C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 69.92%
    Savory 28.52%
    Sweet 27.1%
    Meaty 21.41%
    Milky 20.44%
    Roasted 19.22%
    Caramellic 16.67%
    Cooked 16.52%
    Burnt 15.8%
    Bitter 15.46%

     

    Flavor
    Bitter 65.06%
    Odorless 54.27%
    Very mild 31.64%
    Bland 29.1%
    Sweet-like 22.88%
    Mild 22.68%
    Yeast 20.25%
    Nitrile 19.16%
    Bread crust 18.7%
    Taco 18.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.8

    pKa est.
    3.52 (weak acid)

    Molecular weight
    359.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    601°C

    Flash point

    • 322.23 ˚C est.

  • Synonyms

    • Triglochinin
    • (Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid
    • (Z,4E)-4-(cyano-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethylidene)hex-2-enedioic acid
    • (Z,4E)-4-(cyano-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-methylene)hex-2-enedioic acid
    • (Z,4E)-4-[cyano-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-methylene]hex-2-enedioic acid
    • RefChem:191622
    • 2-Hexenedioic acid, 4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-
    • C08342
    • 28876-11-1
    • AC1NQY2B
    • CHEBI:9717
    • Q27108481
    • 2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-
    • 28876-11-1

  • Applications

    Triglochinin (CAS 28876-11-1) is a specialized organic compound typically considered as an intermediate in industrial synthesis; it may be used as a solvent or co-solvent in niche formulations; it is evaluated as a research reagent in pharmaceutical and agrochemical development; it can be applied in coatings and inks as a specialty additive; it may serve as a processing aid or additive in polymers/plastics; and it is being explored in cosmetics/personal care as a fragrance-related component or functional ingredient. Real-world applications depend on its physical properties and local regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.6
    methanol 22.2
    isopropanol 1.29
    water 44.25
    ethyl acetate 0.35
    n-propanol 1.95
    acetone 4.75
    n-butanol 0.81
    acetonitrile 1.01
    DMF 104.12
    toluene 0.14
    isobutanol 0.52
    1,4-dioxane 2.35
    methyl acetate 0.77
    THF 3.32
    2-butanone 1.3
    n-pentanol 0.38
    sec-butanol 0.62
    n-hexane 0.03
    ethylene glycol 31.62
    NMP 51.22
    cyclohexane 0.07
    DMSO 310.54
    n-butyl acetate 0.19
    n-octanol 0.34
    chloroform 0.11
    n-propyl acetate 0.23
    acetic acid 16.77
    dichloromethane 0.21
    cyclohexanone 1.62
    propylene glycol 13.38
    isopropyl acetate 0.17
    DMAc 55.34
    2-ethoxyethanol 9.28
    isopentanol 0.32
    n-heptane 0.06
    ethyl formate 1.52
    1,2-dichloroethane 0.28
    n-hexanol 0.34
    2-methoxyethanol 34.18
    isobutyl acetate 0.07
    tetrachloromethane 0.06
    n-pentyl acetate 0.22
    transcutol 6.33
    n-heptanol 0.43
    ethylbenzene 0.06
    MIBK 0.26
    2-propoxyethanol 4.58
    tert-butanol 0.75
    MTBE 0.15
    2-butoxyethanol 2.74
    propionic acid 2.96
    o-xylene 0.14
    formic acid 127.84
    diethyl ether 0.38
    m-xylene 0.09
    p-xylene 0.07
    chlorobenzene 0.05
    dimethyl carbonate 2.3
    n-octane 0.04
    formamide 112.77
    cyclopentanone 3.39
    2-pentanone 0.73
    anisole 0.24
    cyclopentyl methyl ether 0.61
    gamma-butyrolactone 4.82
    1-methoxy-2-propanol 9.67
    pyridine 1.57
    3-pentanone 0.71
    furfural 7.17
    n-dodecane 0.02
    diethylene glycol 13.53
    diisopropyl ether 0.06
    tert-amyl alcohol 0.49
    acetylacetone 1.48
    n-hexadecane 0.02
    acetophenone 0.51
    methyl propionate 1.12
    isopentyl acetate 0.11
    trichloroethylene 0.35
    n-nonanol 0.36
    cyclohexanol 0.56
    benzyl alcohol 0.62
    2-ethylhexanol 0.14
    isooctanol 0.21
    dipropyl ether 0.39
    1,2-dichlorobenzene 0.05
    ethyl lactate 1.29
    propylene carbonate 1.14
    n-methylformamide 38.85
    2-pentanol 0.28
    n-pentane 0.04
    1-propoxy-2-propanol 2.03
    1-methoxy-2-propyl acetate 0.68
    2-(2-methoxypropoxy) propanol 2.82
    mesitylene 0.06
    ε-caprolactone 1.29
    p-cymene 0.06
    epichlorohydrin 1.95
    1,1,1-trichloroethane 0.06
    2-aminoethanol 20.77
    morpholine-4-carbaldehyde 25.82
    sulfolane 24.9
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.73
    n-hexyl acetate 0.26
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.84
    sec-butyl acetate 0.09
    tert-butyl acetate 0.19
    decalin 0.01
    glycerin 43.48
    diglyme 6.29
    acrylic acid 6.35
    isopropyl myristate 0.12
    n-butyric acid 1.28
    acetyl acetate 0.27
    di(2-ethylhexyl) phthalate 0.3
    ethyl propionate 0.26
    nitromethane 23.4
    1,2-diethoxyethane 0.55
    benzonitrile 0.24
    trioctyl phosphate 0.26
    1-bromopropane 0.11
    gamma-valerolactone 12.01
    n-decanol 0.27
    triethyl phosphate 0.31
    4-methyl-2-pentanol 0.11
    propionitrile 0.47
    vinylene carbonate 1.34
    1,1,2-trichlorotrifluoroethane 9.13
    DMS 0.47
    cumene 0.04
    2-octanol 0.19
    2-hexanone 0.3
    octyl acetate 0.23
    limonene 0.1
    1,2-dimethoxyethane 6.23
    ethyl orthosilicate 0.24
    tributyl phosphate 0.22
    diacetone alcohol 1.48
    N,N-dimethylaniline 0.35
    acrylonitrile 1.27
    aniline 0.5
    1,3-propanediol 11.37
    bromobenzene 0.03
    dibromomethane 0.11
    1,1,2,2-tetrachloroethane 0.36
    2-methyl-cyclohexyl acetate 0.21
    tetrabutyl urea 0.68
    diisobutyl methanol 0.09
    2-phenylethanol 0.43
    styrene 0.06
    dioctyl adipate 0.33
    dimethyl sulfate 8.0
    ethyl butyrate 0.25
    methyl lactate 5.78
    butyl lactate 0.74
    diethyl carbonate 0.2
    propanediol butyl ether 3.22
    triethyl orthoformate 0.3
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 0.96
    morpholine 4.56
    tert-butylamine 0.22
    n-dodecanol 0.2
    dimethoxymethane 13.45
    ethylene carbonate 0.79
    cyrene 5.33
    2-ethoxyethyl acetate 0.5
    2-ethylhexyl acetate 0.08
    1,2,4-trichlorobenzene 0.09
    4-methylpyridine 0.7
    dibutyl ether 0.17
    2,6-dimethyl-4-heptanol 0.09
    DEF 3.25
    dimethyl isosorbide 3.02
    tetrachloroethylene 0.37
    eugenol 1.53
    triacetin 0.71
    span 80 2.05
    1,4-butanediol 3.89
    1,1-dichloroethane 0.09
    2-methyl-1-pentanol 0.18
    methyl formate 21.29
    2-methyl-1-butanol 0.37
    n-decane 0.04
    butyronitrile 0.31
    3,7-dimethyl-1-octanol 0.14
    1-chlorooctane 0.08
    1-chlorotetradecane 0.04
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 1.03
    tetrahydropyran 0.71
    tert-amyl methyl ether 0.21
    2,5,8-trioxanonane 5.54
    1-hexene 0.06
    2-isopropoxyethanol 2.1
    2,2,2-trifluoroethanol 10.08
    methyl butyrate 0.45

    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