Borjatriol

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  • Identifiers

    CAS number
    52591-03-4

    Molecular formula
    C20H36O4

    SMILES
    C[C@]12CCCC([C@@H]1C[C@@H]([C@@]3([C@@H]2CC[C@](O3)(C)[C@@H](CO)O)C)O)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 70.64%
    Amber 46.75%
    Dry 40.02%
    Camphoreous 39.91%
    Musk 38.35%
    Balsamic 37.54%
    Cedar 37.4%
    Mint 35.96%
    Sweet 35.0%
    Pine 32.93%

     

    Flavor
    Sweet 61.67%
    Woody 49.82%
    Herbal 42.97%
    Pine 42.28%
    Balsam 37.62%
    Camphor 35.28%
    Earthy 31.34%
    Minty 30.84%
    Spicy 26.95%
    Bitter 25.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.04 (neutral)

    Molecular weight
    340.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    393°C

    Flash point

    • 227.49 ˚C est.

  • Synonyms

    • Borjatriol
    • 52591-03-4
    • 7,14,15,-Trihydroxy-13-epoxylabdane
    • 7,14,15,-trihydroxy-13-epoxy-labdane
    • (1R)-1-[(3R,4aS,5S,6aS,10aS,10bR)-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
    • (1R)-1-((3R,4aS,5S,6aS,10aS,10bR)-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo(f)chromen-3-yl)ethane-1,2-diol
    • RefChem:121019
    • SCHEMBL2996190
    • CHEMBL3391874
    • DTXSID60967024
    • DB-222543
    • (1R)-1-[(3R,4aS,5S,6aS,10aS,10bR)-5-Hydroxy-3,4a,7,7,10a-pentamethyldodecahydro-1H-naphtho[2,1-b]pyran-3-yl]ethane-1,2-diol
    • (1R)-1-[(3r,4as,5s,6as,10as,10br)-dodecahydro-5-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-3-yl]-1,2-ethanediol
    • 1,2-Ethanediol, 1-(dodecahydro-5-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-3-yl)-, (3R-(3alpha(R*),4abeta,5beta,6aalpha,10abeta,10balpha))-
    • 1-(5-Hydroxy-3,4a,7,7,10a-pentamethyldodecahydro-1H-naphtho[2,1-b]pyran-3-yl)ethane-1,2-diol
    • 52591-03-4

  • Applications

    Borjatriol (CAS 52591-03-4) is primarily regarded as a specialty polyol and chemical intermediate in boron-containing chemistries, often serving as a reactive polyol or monomer precursor for polymer and resin systems containing boron; it can act as a crosslinking agent or functional component in polymer formulations; it may be used as a plasticizer or processing aid in certain plastics; it is evaluated as a stabilizer or chelating agent in metal-ion-containing formulations; it finds use in coatings and inks as a reactive polyol component; it can be incorporated in adhesives and sealants to improve network formation; and it is under consideration for electronics-grade resins and other specialist coatings where boron functionality is advantageous.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 55.48
    methanol 111.55
    isopropanol 27.44
    water 2.62
    ethyl acetate 24.92
    n-propanol 39.26
    acetone 47.85
    n-butanol 24.55
    acetonitrile 20.0
    DMF 123.13
    toluene 19.04
    isobutanol 23.12
    1,4-dioxane 102.02
    methyl acetate 23.09
    THF 282.72
    2-butanone 27.31
    n-pentanol 19.04
    sec-butanol 10.25
    n-hexane 0.89
    ethylene glycol 30.06
    NMP 113.4
    cyclohexane 2.06
    DMSO 201.94
    n-butyl acetate 27.61
    n-octanol 15.76
    chloroform 49.17
    n-propyl acetate 21.64
    acetic acid 69.98
    dichloromethane 40.5
    cyclohexanone 63.97
    propylene glycol 26.17
    isopropyl acetate 25.91
    DMAc 86.2
    2-ethoxyethanol 65.33
    isopentanol 19.79
    n-heptane 1.46
    ethyl formate 25.27
    1,2-dichloroethane 28.33
    n-hexanol 29.84
    2-methoxyethanol 112.63
    isobutyl acetate 21.67
    tetrachloromethane 9.95
    n-pentyl acetate 29.91
    transcutol 115.43
    n-heptanol 24.09
    ethylbenzene 9.98
    MIBK 27.52
    2-propoxyethanol 100.12
    tert-butanol 24.69
    MTBE 12.53
    2-butoxyethanol 67.42
    propionic acid 29.92
    o-xylene 13.63
    formic acid 65.31
    diethyl ether 18.19
    m-xylene 19.16
    p-xylene 12.79
    chlorobenzene 23.42
    dimethyl carbonate 26.86
    n-octane 0.81
    formamide 65.61
    cyclopentanone 103.8
    2-pentanone 28.4
    anisole 25.75
    cyclopentyl methyl ether 50.9
    gamma-butyrolactone 116.72
    1-methoxy-2-propanol 81.11
    pyridine 53.43
    3-pentanone 19.84
    furfural 100.46
    n-dodecane 0.55
    diethylene glycol 94.91
    diisopropyl ether 7.89
    tert-amyl alcohol 11.37
    acetylacetone 53.43
    n-hexadecane 0.67
    acetophenone 34.38
    methyl propionate 27.43
    isopentyl acetate 30.86
    trichloroethylene 59.1
    n-nonanol 16.55
    cyclohexanol 20.15
    benzyl alcohol 33.6
    2-ethylhexanol 16.39
    isooctanol 20.69
    dipropyl ether 15.92
    1,2-dichlorobenzene 24.26
    ethyl lactate 24.85
    propylene carbonate 51.83
    n-methylformamide 74.25
    2-pentanol 10.35
    n-pentane 0.99
    1-propoxy-2-propanol 60.38
    1-methoxy-2-propyl acetate 52.78
    2-(2-methoxypropoxy) propanol 46.32
    mesitylene 12.69
    ε-caprolactone 57.42
    p-cymene 11.6
    epichlorohydrin 107.84
    1,1,1-trichloroethane 19.55
    2-aminoethanol 53.71
    morpholine-4-carbaldehyde 123.59
    sulfolane 143.75
    2,2,4-trimethylpentane 0.84
    2-methyltetrahydrofuran 59.62
    n-hexyl acetate 31.61
    isooctane 1.09
    2-(2-butoxyethoxy)ethanol 65.15
    sec-butyl acetate 16.71
    tert-butyl acetate 32.83
    decalin 1.77
    glycerin 57.24
    diglyme 107.01
    acrylic acid 38.4
    isopropyl myristate 11.79
    n-butyric acid 38.0
    acetyl acetate 29.66
    di(2-ethylhexyl) phthalate 22.05
    ethyl propionate 18.65
    nitromethane 88.04
    1,2-diethoxyethane 31.48
    benzonitrile 31.2
    trioctyl phosphate 16.79
    1-bromopropane 10.23
    gamma-valerolactone 157.33
    n-decanol 10.89
    triethyl phosphate 17.02
    4-methyl-2-pentanol 11.2
    propionitrile 15.28
    vinylene carbonate 56.21
    1,1,2-trichlorotrifluoroethane 84.26
    DMS 29.03
    cumene 8.75
    2-octanol 12.1
    2-hexanone 20.63
    octyl acetate 16.67
    limonene 12.79
    1,2-dimethoxyethane 80.9
    ethyl orthosilicate 16.62
    tributyl phosphate 14.59
    diacetone alcohol 43.23
    N,N-dimethylaniline 23.16
    acrylonitrile 27.04
    aniline 27.1
    1,3-propanediol 58.04
    bromobenzene 21.33
    dibromomethane 23.75
    1,1,2,2-tetrachloroethane 44.15
    2-methyl-cyclohexyl acetate 28.27
    tetrabutyl urea 20.97
    diisobutyl methanol 10.94
    2-phenylethanol 42.08
    styrene 10.48
    dioctyl adipate 21.73
    dimethyl sulfate 52.09
    ethyl butyrate 21.81
    methyl lactate 35.33
    butyl lactate 35.63
    diethyl carbonate 15.95
    propanediol butyl ether 51.85
    triethyl orthoformate 22.04
    p-tert-butyltoluene 11.69
    methyl 4-tert-butylbenzoate 47.77
    morpholine 107.68
    tert-butylamine 10.23
    n-dodecanol 7.02
    dimethoxymethane 104.19
    ethylene carbonate 47.1
    cyrene 65.16
    2-ethoxyethyl acetate 48.86
    2-ethylhexyl acetate 23.27
    1,2,4-trichlorobenzene 30.95
    4-methylpyridine 40.8
    dibutyl ether 9.03
    2,6-dimethyl-4-heptanol 10.94
    DEF 33.05
    dimethyl isosorbide 86.54
    tetrachloroethylene 37.72
    eugenol 48.73
    triacetin 41.92
    span 80 42.09
    1,4-butanediol 26.36
    1,1-dichloroethane 18.32
    2-methyl-1-pentanol 14.7
    methyl formate 66.15
    2-methyl-1-butanol 14.9
    n-decane 1.14
    butyronitrile 16.18
    3,7-dimethyl-1-octanol 14.09
    1-chlorooctane 5.93
    1-chlorotetradecane 2.12
    n-nonane 0.97
    undecane 0.75
    tert-butylcyclohexane 1.53
    cyclooctane 1.18
    cyclopentanol 33.4
    tetrahydropyran 49.54
    tert-amyl methyl ether 10.52
    2,5,8-trioxanonane 72.42
    1-hexene 3.28
    2-isopropoxyethanol 41.52
    2,2,2-trifluoroethanol 37.02
    methyl butyrate 23.14

    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