[[(3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate

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  • Identifiers

    Molecular formula
    C11H18NO10S2-

    SMILES
    C=C[C@@H](CC(=NOS(=O)(=O)[O-])S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.14%
    Savory 35.08%
    Meaty 31.69%
    Roasted 25.42%
    Cooked 23.03%
    Sulfurous 22.43%
    Onion 15.18%
    Beefy 14.0%
    Cooling 13.49%
    Milky 13.31%

     

    Flavor
    Bitter 90.41%
    Odorless 31.99%
    Bland 27.47%
    Sweet-like 22.12%
    Nitrile 19.78%
    Cedarleaf 19.69%
    Taco 18.41%
    Roasted peanuts 18.39%
    Gooseberry 18.36%
    Heather 18.33%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.0

    pKa est.
    4.73 (weak acid)

    Molecular weight
    388.4 g/mol

    Flash point

    • 215.02 ˚C est.

  • Synonyms

    • [[(3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate
    • CHEBI:8454
    • (R)-2-hydroxybut-3-enylglucosinolate
    • 1-S-[(3R)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose
    • AC1LCV7P

  • Applications

    The chemical name [[(3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate has practical applications across multiple industries, including as a synthetic intermediate and research-supporting building block in pharmaceuticals; evaluated as a glycosylated precursor for the synthesis of agrochemicals; may serve as a component or intermediate in cosmetics/personal care formulations; may function as a glycosylated monomer building block for polymers/plastics; and is considered as a formulation aid or ingredient in household cleaning products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.01
    methanol 20.11
    isopropanol 1.16
    water 13.44
    ethyl acetate 0.34
    n-propanol 1.85
    acetone 4.74
    n-butanol 0.87
    acetonitrile 0.89
    DMF 61.25
    toluene 0.15
    isobutanol 0.61
    1,4-dioxane 1.32
    methyl acetate 0.71
    THF 3.05
    2-butanone 1.3
    n-pentanol 0.39
    sec-butanol 0.68
    n-hexane 0.02
    ethylene glycol 19.62
    NMP 48.63
    cyclohexane 0.09
    DMSO 154.9
    n-butyl acetate 0.3
    n-octanol 0.42
    chloroform 0.14
    n-propyl acetate 0.23
    acetic acid 19.38
    dichloromethane 0.23
    cyclohexanone 2.43
    propylene glycol 11.91
    isopropyl acetate 0.24
    DMAc 37.89
    2-ethoxyethanol 7.03
    isopentanol 0.43
    n-heptane 0.05
    ethyl formate 1.48
    1,2-dichloroethane 0.32
    n-hexanol 0.5
    2-methoxyethanol 29.87
    isobutyl acetate 0.08
    tetrachloromethane 0.06
    n-pentyl acetate 0.35
    transcutol 9.21
    n-heptanol 0.58
    ethylbenzene 0.07
    MIBK 0.44
    2-propoxyethanol 4.83
    tert-butanol 0.9
    MTBE 0.16
    2-butoxyethanol 3.16
    propionic acid 2.96
    o-xylene 0.18
    formic acid 93.74
    diethyl ether 0.24
    m-xylene 0.12
    p-xylene 0.08
    chlorobenzene 0.07
    dimethyl carbonate 1.84
    n-octane 0.03
    formamide 93.39
    cyclopentanone 4.81
    2-pentanone 0.9
    anisole 0.24
    cyclopentyl methyl ether 0.66
    gamma-butyrolactone 5.66
    1-methoxy-2-propanol 11.44
    pyridine 1.53
    3-pentanone 0.63
    furfural 8.89
    n-dodecane 0.02
    diethylene glycol 14.31
    diisopropyl ether 0.06
    tert-amyl alcohol 0.63
    acetylacetone 2.41
    n-hexadecane 0.02
    acetophenone 0.68
    methyl propionate 0.96
    isopentyl acetate 0.23
    trichloroethylene 0.53
    n-nonanol 0.44
    cyclohexanol 0.77
    benzyl alcohol 0.83
    2-ethylhexanol 0.21
    isooctanol 0.3
    dipropyl ether 0.28
    1,2-dichlorobenzene 0.09
    ethyl lactate 1.39
    propylene carbonate 1.54
    n-methylformamide 26.71
    2-pentanol 0.31
    n-pentane 0.03
    1-propoxy-2-propanol 2.44
    1-methoxy-2-propyl acetate 1.09
    2-(2-methoxypropoxy) propanol 3.62
    mesitylene 0.1
    ε-caprolactone 1.8
    p-cymene 0.11
    epichlorohydrin 2.31
    1,1,1-trichloroethane 0.08
    2-aminoethanol 16.45
    morpholine-4-carbaldehyde 23.75
    sulfolane 25.92
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.74
    n-hexyl acetate 0.41
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.04
    sec-butyl acetate 0.11
    tert-butyl acetate 0.35
    decalin 0.02
    glycerin 38.99
    diglyme 7.29
    acrylic acid 6.87
    isopropyl myristate 0.18
    n-butyric acid 1.87
    acetyl acetate 0.42
    di(2-ethylhexyl) phthalate 0.49
    ethyl propionate 0.24
    nitromethane 20.39
    1,2-diethoxyethane 0.58
    benzonitrile 0.38
    trioctyl phosphate 0.41
    1-bromopropane 0.09
    gamma-valerolactone 13.58
    n-decanol 0.34
    triethyl phosphate 0.32
    4-methyl-2-pentanol 0.15
    propionitrile 0.43
    vinylene carbonate 1.8
    1,1,2-trichlorotrifluoroethane 11.52
    DMS 0.65
    cumene 0.05
    2-octanol 0.25
    2-hexanone 0.34
    octyl acetate 0.36
    limonene 0.19
    1,2-dimethoxyethane 4.21
    ethyl orthosilicate 0.25
    tributyl phosphate 0.35
    diacetone alcohol 2.7
    N,N-dimethylaniline 0.37
    acrylonitrile 1.36
    aniline 0.61
    1,3-propanediol 10.6
    bromobenzene 0.04
    dibromomethane 0.12
    1,1,2,2-tetrachloroethane 0.48
    2-methyl-cyclohexyl acetate 0.35
    tetrabutyl urea 1.07
    diisobutyl methanol 0.13
    2-phenylethanol 0.77
    styrene 0.07
    dioctyl adipate 0.5
    dimethyl sulfate 6.5
    ethyl butyrate 0.3
    methyl lactate 6.59
    butyl lactate 1.28
    diethyl carbonate 0.23
    propanediol butyl ether 4.57
    triethyl orthoformate 0.33
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 1.7
    morpholine 2.95
    tert-butylamine 0.25
    n-dodecanol 0.25
    dimethoxymethane 8.99
    ethylene carbonate 0.98
    cyrene 7.44
    2-ethoxyethyl acetate 0.77
    2-ethylhexyl acetate 0.16
    1,2,4-trichlorobenzene 0.16
    4-methylpyridine 0.72
    dibutyl ether 0.16
    2,6-dimethyl-4-heptanol 0.13
    DEF 2.96
    dimethyl isosorbide 4.89
    tetrachloroethylene 0.53
    eugenol 2.39
    triacetin 1.19
    span 80 2.94
    1,4-butanediol 3.06
    1,1-dichloroethane 0.09
    2-methyl-1-pentanol 0.22
    methyl formate 15.42
    2-methyl-1-butanol 0.44
    n-decane 0.04
    butyronitrile 0.32
    3,7-dimethyl-1-octanol 0.23
    1-chlorooctane 0.09
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.04
    cyclopentanol 1.32
    tetrahydropyran 0.56
    tert-amyl methyl ether 0.21
    2,5,8-trioxanonane 6.93
    1-hexene 0.04
    2-isopropoxyethanol 1.99
    2,2,2-trifluoroethanol 9.58
    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