Heterodendrin

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  • Identifiers

    CAS number
    66465-22-3

    Molecular formula
    C11H19NO6

    SMILES
    CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.27%
    Sweet 28.47%
    Woody 22.94%
    Cooling 20.57%
    Mint 19.75%
    Milky 18.5%
    Dry 18.39%
    Savory 17.88%
    Bitter 16.84%
    Spicy 15.65%

     

    Flavor
    Bitter 66.21%
    Odorless 41.88%
    Sweet-like 26.2%
    Bland 25.86%
    Cedarleaf 19.63%
    Very slight 19.49%
    Cauliflower 19.02%
    Bouillon 18.97%
    Nitrile 18.91%
    Alkaline 18.86%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.9

    pKa est.
    5.01 (weak acid)

    Molecular weight
    261.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1062°C

    Flash point

    • 203.93 ˚C est.

  • Synonyms

    • Heterodendrin
    • 66465-22-3
    • (2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
    • (2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile
    • (2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutanenitrile
    • (2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-butanenitrile
    • RefChem:145859
    • C08332
    • (S)-3-Methyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile
    • AC1L49PH
    • CHEBI:5687
    • SCHEMBL27859556
    • DTXSID701317619
    • NS00094434
    • Q27106861
    • (2S)-2-(beta-D-Glucopyranosyloxy)-3-methylbutanenitrile
    • 66465-22-3

  • Applications

    Heterodendrin (CAS 66465-22-3) may be used as an organic synthesis intermediate; may be evaluated as an odorant or fragrance fixative in perfumery; may act as a stabilizer and antioxidant in polymer systems and adhesives; may function as a processing aid or functional additive in coatings and inks; and may be explored for cosmetic or personal care formulations in research contexts, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.72
    methanol 22.63
    isopropanol 0.81
    water 256.26
    ethyl acetate 0.76
    n-propanol 1.27
    acetone 1.28
    n-butanol 0.82
    acetonitrile 0.91
    DMF 41.81
    toluene 0.32
    isobutanol 0.61
    1,4-dioxane 3.94
    methyl acetate 0.86
    THF 4.0
    2-butanone 0.65
    n-pentanol 0.6
    sec-butanol 0.56
    n-hexane 0.06
    ethylene glycol 74.43
    NMP 87.75
    cyclohexane 0.33
    DMSO 225.8
    n-butyl acetate 1.07
    n-octanol 1.2
    chloroform 0.92
    n-propyl acetate 0.79
    acetic acid 74.17
    dichloromethane 1.16
    cyclohexanone 4.54
    propylene glycol 21.38
    isopropyl acetate 0.72
    DMAc 37.99
    2-ethoxyethanol 12.33
    isopentanol 0.73
    n-heptane 0.23
    ethyl formate 2.35
    1,2-dichloroethane 0.97
    n-hexanol 1.32
    2-methoxyethanol 30.13
    isobutyl acetate 0.55
    tetrachloromethane 0.36
    n-pentyl acetate 1.14
    transcutol 28.24
    n-heptanol 1.7
    ethylbenzene 0.31
    MIBK 0.78
    2-propoxyethanol 10.78
    tert-butanol 1.24
    MTBE 0.3
    2-butoxyethanol 8.3
    propionic acid 7.83
    o-xylene 0.63
    formic acid 411.73
    diethyl ether 0.26
    m-xylene 0.47
    p-xylene 0.4
    chlorobenzene 0.48
    dimethyl carbonate 4.05
    n-octane 0.13
    formamide 230.99
    cyclopentanone 6.22
    2-pentanone 0.61
    anisole 0.91
    cyclopentyl methyl ether 1.59
    gamma-butyrolactone 16.82
    1-methoxy-2-propanol 11.95
    pyridine 2.81
    3-pentanone 0.71
    furfural 27.5
    n-dodecane 0.1
    diethylene glycol 41.15
    diisopropyl ether 0.2
    tert-amyl alcohol 1.1
    acetylacetone 4.12
    n-hexadecane 0.11
    acetophenone 2.83
    methyl propionate 1.7
    isopentyl acetate 1.19
    trichloroethylene 2.23
    n-nonanol 1.28
    cyclohexanol 2.13
    benzyl alcohol 3.06
    2-ethylhexanol 0.99
    isooctanol 1.4
    dipropyl ether 0.7
    1,2-dichlorobenzene 0.93
    ethyl lactate 5.11
    propylene carbonate 9.24
    n-methylformamide 27.96
    2-pentanol 0.42
    n-pentane 0.07
    1-propoxy-2-propanol 5.98
    1-methoxy-2-propyl acetate 4.27
    2-(2-methoxypropoxy) propanol 11.1
    mesitylene 0.49
    ε-caprolactone 6.87
    p-cymene 0.78
    epichlorohydrin 5.21
    1,1,1-trichloroethane 0.39
    2-aminoethanol 32.0
    morpholine-4-carbaldehyde 52.05
    sulfolane 82.96
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 1.56
    n-hexyl acetate 1.53
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 14.28
    sec-butyl acetate 0.52
    tert-butyl acetate 1.29
    decalin 0.15
    glycerin 91.05
    diglyme 20.38
    acrylic acid 23.08
    isopropyl myristate 0.85
    n-butyric acid 4.89
    acetyl acetate 2.21
    di(2-ethylhexyl) phthalate 3.14
    ethyl propionate 0.84
    nitromethane 40.38
    1,2-diethoxyethane 1.67
    benzonitrile 1.66
    trioctyl phosphate 2.23
    1-bromopropane 0.21
    gamma-valerolactone 24.07
    n-decanol 1.04
    triethyl phosphate 2.49
    4-methyl-2-pentanol 0.48
    propionitrile 0.47
    vinylene carbonate 10.2
    1,1,2-trichlorotrifluoroethane 41.2
    DMS 3.38
    cumene 0.35
    2-octanol 0.85
    2-hexanone 0.55
    octyl acetate 1.34
    limonene 1.03
    1,2-dimethoxyethane 6.11
    ethyl orthosilicate 1.86
    tributyl phosphate 2.06
    diacetone alcohol 5.65
    N,N-dimethylaniline 1.62
    acrylonitrile 1.81
    aniline 1.44
    1,3-propanediol 18.68
    bromobenzene 0.37
    dibromomethane 0.6
    1,1,2,2-tetrachloroethane 2.39
    2-methyl-cyclohexyl acetate 2.37
    tetrabutyl urea 3.61
    diisobutyl methanol 0.85
    2-phenylethanol 3.54
    styrene 0.29
    dioctyl adipate 2.63
    dimethyl sulfate 19.76
    ethyl butyrate 1.3
    methyl lactate 13.9
    butyl lactate 4.57
    diethyl carbonate 1.34
    propanediol butyl ether 12.62
    triethyl orthoformate 1.72
    p-tert-butyltoluene 0.79
    methyl 4-tert-butylbenzoate 7.07
    morpholine 5.9
    tert-butylamine 0.47
    n-dodecanol 0.84
    dimethoxymethane 6.34
    ethylene carbonate 5.98
    cyrene 28.52
    2-ethoxyethyl acetate 2.73
    2-ethylhexyl acetate 0.94
    1,2,4-trichlorobenzene 1.56
    4-methylpyridine 1.4
    dibutyl ether 0.49
    2,6-dimethyl-4-heptanol 0.85
    DEF 3.87
    dimethyl isosorbide 20.32
    tetrachloroethylene 2.71
    eugenol 8.58
    triacetin 6.31
    span 80 11.34
    1,4-butanediol 8.82
    1,1-dichloroethane 0.24
    2-methyl-1-pentanol 0.66
    methyl formate 19.14
    2-methyl-1-butanol 0.69
    n-decane 0.14
    butyronitrile 0.38
    3,7-dimethyl-1-octanol 1.09
    1-chlorooctane 0.35
    1-chlorotetradecane 0.22
    n-nonane 0.13
    undecane 0.11
    tert-butylcyclohexane 0.09
    cyclooctane 0.2
    cyclopentanol 2.58
    tetrahydropyran 1.11
    tert-amyl methyl ether 0.48
    2,5,8-trioxanonane 20.83
    1-hexene 0.1
    2-isopropoxyethanol 4.99
    2,2,2-trifluoroethanol 54.87
    methyl butyrate 1.25

    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