6-Amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

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  • Identifiers

    CAS number
    8050-07-5

    Molecular formula
    C7H13NO4

    SMILES
    C1=C(C(C(C(C1N)O)O)O)CO

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 70.08%
    Sweet 38.93%
    Caramellic 22.69%
    Burnt 18.65%
    Savory 17.99%
    Bitter 17.38%
    Smoky 17.04%
    Woody 16.93%
    Fishy 16.45%
    Vanilla 16.41%

     

    Flavor
    Sweet 57.91%
    Bitter 56.19%
    Odorless 50.69%
    Sweet-like 28.67%
    Very slight 21.4%
    Cauliflower 21.24%
    Alkaline 20.52%
    Fenugreek 20.21%
    Mentholic 20.09%
    Very mild 19.98%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -3.1

    pKa est.
    6.0 (neutral)

    Molecular weight
    175.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    571°C

    Flash point

    • 211.64 ˚C est.

  • Synonyms

    • 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
    • 8050-07-5
    • SCHEMBL352747
    • XPHOBMULWMGEBA-UHFFFAOYSA-N
    • SB47811
    • DB-017909
    • 8050-07-5

  • Applications

    6-Amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CAS 8050-07-5) is a versatile chiral polyol building block primarily used as an intermediate in pharmaceutical and fine-chemical manufacturing. It can serve in routes to amino sugar–type scaffolds and bioactive amines, enabling access to complex drug candidates and related intermediates. The compound is also evaluated as a precursor in agrochemical research for novel active ingredients and as a functional platform for polymer or specialty monomer development, where its multiple hydroxyl groups enable diversification and crosslinking. In process research, it may support stereoselective synthesis and catalyst development, or serve as a starting point for generating chiral libraries, all under local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.17
    methanol 0.89
    isopropanol 0.1
    water 107.97
    ethyl acetate 0.11
    n-propanol 0.1
    acetone 0.1
    n-butanol 0.1
    acetonitrile 0.11
    DMF 5.79
    toluene 0.05
    isobutanol 0.07
    1,4-dioxane 0.78
    methyl acetate 0.06
    THF 0.53
    2-butanone 0.09
    n-pentanol 0.08
    sec-butanol 0.08
    n-hexane 0.02
    ethylene glycol 7.35
    NMP 14.1
    cyclohexane 0.09
    DMSO 35.04
    n-butyl acetate 0.09
    n-octanol 0.15
    chloroform 0.04
    n-propyl acetate 0.05
    acetic acid 1.21
    dichloromethane 0.06
    cyclohexanone 0.5
    propylene glycol 1.51
    isopropyl acetate 0.09
    DMAc 6.03
    2-ethoxyethanol 1.61
    isopentanol 0.1
    n-heptane 0.13
    ethyl formate 0.1
    1,2-dichloroethane 0.07
    n-hexanol 0.23
    2-methoxyethanol 4.2
    isobutyl acetate 0.03
    tetrachloromethane 0.07
    n-pentyl acetate 0.1
    transcutol 1.69
    n-heptanol 0.33
    ethylbenzene 0.05
    MIBK 0.12
    2-propoxyethanol 1.6
    tert-butanol 0.14
    MTBE 0.05
    2-butoxyethanol 1.15
    propionic acid 0.28
    o-xylene 0.13
    formic acid 40.44
    diethyl ether 0.07
    m-xylene 0.1
    p-xylene 0.05
    chlorobenzene 0.03
    dimethyl carbonate 0.33
    n-octane 0.05
    formamide 17.4
    cyclopentanone 0.57
    2-pentanone 0.13
    anisole 0.08
    cyclopentyl methyl ether 0.34
    gamma-butyrolactone 0.97
    1-methoxy-2-propanol 2.0
    pyridine 0.22
    3-pentanone 0.14
    furfural 1.91
    n-dodecane 0.02
    diethylene glycol 7.36
    diisopropyl ether 0.05
    tert-amyl alcohol 0.15
    acetylacetone 0.38
    n-hexadecane 0.02
    acetophenone 0.2
    methyl propionate 0.21
    isopentyl acetate 0.09
    trichloroethylene 0.1
    n-nonanol 0.16
    cyclohexanol 0.31
    benzyl alcohol 0.22
    2-ethylhexanol 0.18
    isooctanol 0.24
    dipropyl ether 0.2
    1,2-dichlorobenzene 0.06
    ethyl lactate 0.36
    propylene carbonate 0.37
    n-methylformamide 1.83
    2-pentanol 0.09
    n-pentane 0.02
    1-propoxy-2-propanol 0.91
    1-methoxy-2-propyl acetate 0.41
    2-(2-methoxypropoxy) propanol 0.91
    mesitylene 0.12
    ε-caprolactone 0.54
    p-cymene 0.13
    epichlorohydrin 0.38
    1,1,1-trichloroethane 0.03
    2-aminoethanol 2.69
    morpholine-4-carbaldehyde 9.61
    sulfolane 7.77
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 0.23
    n-hexyl acetate 0.11
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 1.31
    sec-butyl acetate 0.04
    tert-butyl acetate 0.13
    decalin 0.03
    glycerin 16.74
    diglyme 2.38
    acrylic acid 0.78
    isopropyl myristate 0.05
    n-butyric acid 0.32
    acetyl acetate 0.14
    di(2-ethylhexyl) phthalate 0.16
    ethyl propionate 0.09
    nitromethane 1.27
    1,2-diethoxyethane 0.18
    benzonitrile 0.11
    trioctyl phosphate 0.15
    1-bromopropane 0.03
    gamma-valerolactone 2.26
    n-decanol 0.13
    triethyl phosphate 0.19
    4-methyl-2-pentanol 0.1
    propionitrile 0.05
    vinylene carbonate 0.35
    1,1,2-trichlorotrifluoroethane 4.04
    DMS 0.17
    cumene 0.06
    2-octanol 0.15
    2-hexanone 0.06
    octyl acetate 0.09
    limonene 0.19
    1,2-dimethoxyethane 0.78
    ethyl orthosilicate 0.18
    tributyl phosphate 0.1
    diacetone alcohol 0.73
    N,N-dimethylaniline 0.18
    acrylonitrile 0.14
    aniline 0.14
    1,3-propanediol 1.77
    bromobenzene 0.02
    dibromomethane 0.04
    1,1,2,2-tetrachloroethane 0.14
    2-methyl-cyclohexyl acetate 0.14
    tetrabutyl urea 0.27
    diisobutyl methanol 0.17
    2-phenylethanol 0.32
    styrene 0.03
    dioctyl adipate 0.1
    dimethyl sulfate 1.94
    ethyl butyrate 0.12
    methyl lactate 1.46
    butyl lactate 0.31
    diethyl carbonate 0.08
    propanediol butyl ether 1.14
    triethyl orthoformate 0.18
    p-tert-butyltoluene 0.14
    methyl 4-tert-butylbenzoate 0.58
    morpholine 0.98
    tert-butylamine 0.07
    n-dodecanol 0.1
    dimethoxymethane 1.14
    ethylene carbonate 0.25
    cyrene 3.32
    2-ethoxyethyl acetate 0.18
    2-ethylhexyl acetate 0.08
    1,2,4-trichlorobenzene 0.09
    4-methylpyridine 0.14
    dibutyl ether 0.08
    2,6-dimethyl-4-heptanol 0.17
    DEF 0.89
    dimethyl isosorbide 1.89
    tetrachloroethylene 0.23
    eugenol 0.78
    triacetin 0.28
    span 80 1.02
    1,4-butanediol 0.92
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.08
    methyl formate 0.75
    2-methyl-1-butanol 0.1
    n-decane 0.04
    butyronitrile 0.06
    3,7-dimethyl-1-octanol 0.11
    1-chlorooctane 0.06
    1-chlorotetradecane 0.03
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.08
    cyclopentanol 0.35
    tetrahydropyran 0.18
    tert-amyl methyl ether 0.1
    2,5,8-trioxanonane 2.27
    1-hexene 0.02
    2-isopropoxyethanol 0.62
    2,2,2-trifluoroethanol 3.41
    methyl butyrate 0.1

    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