Phytuberol

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  • Identifiers

    CAS number
    56857-64-8

    Molecular formula
    C15H24O3

    SMILES
    C[C@@]12CC[C@H](C[C@]13[C@@](C=CO3)(OC2)C)C(C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 61.91%
    Herbal 47.57%
    Green 40.28%
    Mint 39.88%
    Fresh 39.47%
    Floral 35.93%
    Camphoreous 34.37%
    Earthy 34.31%
    Sweet 32.48%
    Spicy 30.09%

     

    Flavor
    Herbal 42.91%
    Minty 32.4%
    Green 31.15%
    Earthy 29.94%
    Pine 27.08%
    Camphor 26.38%
    Mint 25.28%
    Woody 22.63%
    Sweet 21.99%
    Earth 21.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.62 (neutral)

    Molecular weight
    252.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    333°C

    Flash point

    • 186.33 ˚C est.

  • Synonyms

    • Phytuberol
    • UNII-Z77VOK36QF
    • Z77VOK36QF
    • DEACETYLPHYTUBERIN
    • 56857-64-8
    • 3aH-Furo(3,2-c)isobenzofuran-8-methanol, 5,5a,6,7,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, (3aR,5aS,8R,9aR)-
    • 3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-.ALPHA.,.ALPHA.,3A,5A-TETRAMETHYL-, (3AR,5AS,8R,9AR)-
    • 3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-.ALPHA.,.ALPHA.,3A,5A-TETRAMETHYL-, (3AR-(3A.ALPHA.,5A.BETA.,8.BETA.,9AR*))-
    • 2-((3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo(2,3-i)(2)benzofuran-8-yl)propan-2-ol
    • 2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-ol
    • RefChem:174111
    • 3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-ALPHA,ALPHA,3A,5A-TETRAMETHYL-, (3AR-(3AALPHA,5ABETA,8BETA,9AR*))-
    • Desacetylphytuberin
    • SCHEMBL5912203
    • Q27295102
    • 56857-64-8

  • Applications

    Phytuberol (CAS 56857-64-8) is used as an intermediate in chemical synthesis; may function as a processing aid or stabilizer in polymer, coatings, and ink formulations; in perfumery and cosmetics it can serve as a fragrance ingredient or a lightweight fixative and emollient; in cleaning and household products it can act as a solvent or formulation aid; in agricultural formulations it may be evaluated as an adjuvant or carrier.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 113.62
    methanol 216.14
    isopropanol 71.83
    water 11.05
    ethyl acetate 142.22
    n-propanol 85.87
    acetone 197.65
    n-butanol 82.95
    acetonitrile 175.79
    DMF 439.39
    toluene 167.6
    isobutanol 64.49
    1,4-dioxane 437.27
    methyl acetate 152.86
    THF 548.94
    2-butanone 152.93
    n-pentanol 68.73
    sec-butanol 50.51
    n-hexane 6.18
    ethylene glycol 45.79
    NMP 361.2
    cyclohexane 20.42
    DMSO 278.05
    n-butyl acetate 107.24
    n-octanol 66.9
    chloroform 537.45
    n-propyl acetate 108.65
    acetic acid 159.7
    dichloromethane 453.39
    cyclohexanone 258.0
    propylene glycol 42.51
    isopropyl acetate 109.42
    DMAc 346.4
    2-ethoxyethanol 157.31
    isopentanol 73.57
    n-heptane 9.3
    ethyl formate 125.64
    1,2-dichloroethane 181.03
    n-hexanol 79.84
    2-methoxyethanol 245.67
    isobutyl acetate 91.2
    tetrachloromethane 75.71
    n-pentyl acetate 96.65
    transcutol 351.5
    n-heptanol 69.38
    ethylbenzene 89.32
    MIBK 100.54
    2-propoxyethanol 209.25
    tert-butanol 73.92
    MTBE 71.21
    2-butoxyethanol 142.53
    propionic acid 100.17
    o-xylene 104.85
    formic acid 131.21
    diethyl ether 90.85
    m-xylene 124.84
    p-xylene 137.19
    chlorobenzene 183.4
    dimethyl carbonate 133.52
    n-octane 5.84
    formamide 223.14
    cyclopentanone 339.0
    2-pentanone 119.47
    anisole 175.76
    cyclopentyl methyl ether 169.08
    gamma-butyrolactone 373.1
    1-methoxy-2-propanol 179.82
    pyridine 317.37
    3-pentanone 109.37
    furfural 397.9
    n-dodecane 7.14
    diethylene glycol 180.11
    diisopropyl ether 37.76
    tert-amyl alcohol 53.25
    acetylacetone 198.33
    n-hexadecane 8.33
    acetophenone 186.51
    methyl propionate 136.7
    isopentyl acetate 108.01
    trichloroethylene 413.28
    n-nonanol 67.43
    cyclohexanol 89.62
    benzyl alcohol 149.0
    2-ethylhexanol 59.55
    isooctanol 58.67
    dipropyl ether 74.37
    1,2-dichlorobenzene 186.15
    ethyl lactate 76.47
    propylene carbonate 203.31
    n-methylformamide 209.0
    2-pentanol 46.69
    n-pentane 6.9
    1-propoxy-2-propanol 132.34
    1-methoxy-2-propyl acetate 159.97
    2-(2-methoxypropoxy) propanol 144.61
    mesitylene 80.4
    ε-caprolactone 217.58
    p-cymene 59.64
    epichlorohydrin 348.78
    1,1,1-trichloroethane 171.21
    2-aminoethanol 82.08
    morpholine-4-carbaldehyde 454.55
    sulfolane 328.1
    2,2,4-trimethylpentane 6.6
    2-methyltetrahydrofuran 216.74
    n-hexyl acetate 121.56
    isooctane 6.52
    2-(2-butoxyethoxy)ethanol 174.83
    sec-butyl acetate 86.31
    tert-butyl acetate 113.6
    decalin 16.77
    glycerin 86.57
    diglyme 320.28
    acrylic acid 115.44
    isopropyl myristate 65.93
    n-butyric acid 124.48
    acetyl acetate 167.66
    di(2-ethylhexyl) phthalate 75.61
    ethyl propionate 107.74
    nitromethane 348.09
    1,2-diethoxyethane 139.35
    benzonitrile 185.9
    trioctyl phosphate 56.07
    1-bromopropane 85.69
    gamma-valerolactone 485.26
    n-decanol 51.03
    triethyl phosphate 72.84
    4-methyl-2-pentanol 45.39
    propionitrile 118.15
    vinylene carbonate 263.83
    1,1,2-trichlorotrifluoroethane 222.46
    DMS 130.81
    cumene 65.8
    2-octanol 44.66
    2-hexanone 110.09
    octyl acetate 78.2
    limonene 63.8
    1,2-dimethoxyethane 316.31
    ethyl orthosilicate 72.23
    tributyl phosphate 61.51
    diacetone alcohol 111.54
    N,N-dimethylaniline 136.58
    acrylonitrile 174.49
    aniline 154.39
    1,3-propanediol 109.72
    bromobenzene 213.7
    dibromomethane 246.95
    1,1,2,2-tetrachloroethane 282.19
    2-methyl-cyclohexyl acetate 115.88
    tetrabutyl urea 82.65
    diisobutyl methanol 44.28
    2-phenylethanol 140.78
    styrene 107.83
    dioctyl adipate 99.58
    dimethyl sulfate 178.86
    ethyl butyrate 104.74
    methyl lactate 101.58
    butyl lactate 85.45
    diethyl carbonate 87.71
    propanediol butyl ether 106.16
    triethyl orthoformate 93.71
    p-tert-butyltoluene 55.69
    methyl 4-tert-butylbenzoate 143.15
    morpholine 379.26
    tert-butylamine 48.31
    n-dodecanol 40.12
    dimethoxymethane 299.79
    ethylene carbonate 199.2
    cyrene 181.53
    2-ethoxyethyl acetate 140.23
    2-ethylhexyl acetate 95.26
    1,2,4-trichlorobenzene 206.92
    4-methylpyridine 275.6
    dibutyl ether 63.54
    2,6-dimethyl-4-heptanol 44.28
    DEF 168.55
    dimethyl isosorbide 277.51
    tetrachloroethylene 198.96
    eugenol 149.74
    triacetin 152.73
    span 80 116.44
    1,4-butanediol 55.36
    1,1-dichloroethane 153.99
    2-methyl-1-pentanol 64.28
    methyl formate 188.11
    2-methyl-1-butanol 60.16
    n-decane 11.57
    butyronitrile 114.99
    3,7-dimethyl-1-octanol 62.65
    1-chlorooctane 40.22
    1-chlorotetradecane 20.04
    n-nonane 9.04
    undecane 8.78
    tert-butylcyclohexane 12.65
    cyclooctane 9.53
    cyclopentanol 107.25
    tetrahydropyran 243.62
    tert-amyl methyl ether 56.36
    2,5,8-trioxanonane 252.16
    1-hexene 25.47
    2-isopropoxyethanol 107.27
    2,2,2-trifluoroethanol 100.67
    methyl butyrate 130.44

    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