2-(Phenylmethyl)-1,3-dioxan-5-ol

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  • Identifiers

    CAS number
    4740-79-8

    Molecular formula
    C11H14O3

    SMILES
    C1C(COC(O1)CC2=CC=CC=C2)O

  • Odor profile

    Fragrance
    Floral 86.07%
    Rose 77.31%
    Green 68.27%
    Honey 59.01%
    Hyacinth 56.58%
    Sweet 55.77%
    Fresh 38.29%
    Leafy 36.31%
    Geranium 34.56%
    Earthy 33.92%

     

    Flavor
    Sweet 68.66%
    Bitter 62.0%
    Floral 44.22%
    Green 31.14%
    Woody 30.11%
    Spicy 25.26%
    Metallic 24.56%
    Hyacinth 23.98%
    Naphthalic 23.87%
    Rose 23.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    5.94 (weak acid)

    Molecular weight
    194.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    356°C

    Flash point

    • 143.18 ˚C est.

  • Synonyms

    • 2-Benzyl-1,3-dioxan-5-ol
    • 4740-79-8
    • 5-Hydroxy-2-benzyl-1,3-dioxane
    • 1,3-Dioxan-5-ol, 2-(phenylmethyl)-
    • 2-(phenylmethyl)-1,3-dioxan-5-ol
    • SC0BU1F8LI
    • 1,3-hyacinth acetal
    • UNII-SC0BU1F8LI
    • m-Dioxan-5-ol, 2-benzyl-
    • EINECS 225-249-4
    • SCHEMBL1558896
    • DTXSID4063589
    • CHEBI:173950
    • SCBQUBIXYNMXER-UHFFFAOYSA-N
    • 2-benzyl-5-hydroxy-1,3-dioxane
    • 2-(Phenylmethyl)-1,3-dioxan-5-ol, 9CI
    • DB-278947
    • FEMA NO. 2877, 1,3-DIOXANE-
    • NS00013134
    • Q27289132

  • Applications

    2-(Phenylmethyl)-1,3-dioxan-5-ol (CAS 4740-79-8) is primarily used as an organic synthesis intermediate and as a protected-diol building block. In industry it can serve as a precursor to more complex molecules for pharmaceutical and fine chemical manufacture, and as a unit for preparing sugar- or carbohydrate-derived intermediates in multi-step syntheses. As a protected diol, it can be employed in pharmaceutical or general organic synthesis to mask carbonyl functionality prior to further transformations. In fragrance and cosmetics workflows, it may be considered as a fragrance intermediate or odorant precursor. Where relevant, after deprotection it can function as a diol component in polymer or plastics chemistries (for example in urethane or acetal-containing polymers). All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 135.4
    methanol 271.35
    isopropanol 55.48
    water 7.05
    ethyl acetate 65.38
    n-propanol 79.65
    acetone 39.31
    n-butanol 60.72
    acetonitrile 73.53
    DMF 69.34
    toluene 17.72
    isobutanol 37.76
    1,4-dioxane 190.7
    methyl acetate 53.2
    THF 113.91
    2-butanone 34.99
    n-pentanol 45.13
    sec-butanol 34.89
    n-hexane 1.17
    ethylene glycol 128.87
    NMP 28.25
    cyclohexane 4.39
    DMSO 353.11
    n-butyl acetate 28.63
    n-octanol 17.19
    chloroform 145.68
    n-propyl acetate 35.88
    acetic acid 258.06
    dichloromethane 127.84
    cyclohexanone 52.66
    propylene glycol 109.45
    isopropyl acetate 26.89
    DMAc 115.03
    2-ethoxyethanol 176.39
    isopentanol 44.02
    n-heptane 3.13
    ethyl formate 56.07
    1,2-dichloroethane 83.35
    n-hexanol 42.99
    2-methoxyethanol 283.26
    isobutyl acetate 24.41
    tetrachloromethane 8.85
    n-pentyl acetate 13.96
    transcutol 455.14
    n-heptanol 19.77
    ethylbenzene 11.57
    MIBK 26.65
    2-propoxyethanol 114.66
    tert-butanol 75.19
    MTBE 24.43
    2-butoxyethanol 61.41
    propionic acid 90.2
    o-xylene 17.29
    formic acid 192.71
    diethyl ether 32.09
    m-xylene 17.22
    p-xylene 14.18
    chlorobenzene 31.03
    dimethyl carbonate 28.45
    n-octane 1.53
    formamide 216.65
    cyclopentanone 51.24
    2-pentanone 29.55
    anisole 39.34
    cyclopentyl methyl ether 35.54
    gamma-butyrolactone 88.55
    1-methoxy-2-propanol 138.0
    pyridine 93.13
    3-pentanone 24.33
    furfural 128.28
    n-dodecane 1.65
    diethylene glycol 170.73
    diisopropyl ether 8.13
    tert-amyl alcohol 41.19
    acetylacetone 53.99
    n-hexadecane 1.8
    acetophenone 42.85
    methyl propionate 42.26
    isopentyl acetate 27.62
    trichloroethylene 162.97
    n-nonanol 17.41
    cyclohexanol 39.78
    benzyl alcohol 52.41
    2-ethylhexanol 23.3
    isooctanol 16.43
    dipropyl ether 24.68
    1,2-dichlorobenzene 31.79
    ethyl lactate 42.95
    propylene carbonate 57.43
    n-methylformamide 78.22
    2-pentanol 27.47
    n-pentane 1.34
    1-propoxy-2-propanol 67.31
    1-methoxy-2-propyl acetate 47.05
    2-(2-methoxypropoxy) propanol 74.66
    mesitylene 12.06
    ε-caprolactone 56.65
    p-cymene 11.84
    epichlorohydrin 126.45
    1,1,1-trichloroethane 34.01
    2-aminoethanol 143.5
    morpholine-4-carbaldehyde 117.61
    sulfolane 100.75
    2,2,4-trimethylpentane 1.8
    2-methyltetrahydrofuran 47.96
    n-hexyl acetate 22.47
    isooctane 1.48
    2-(2-butoxyethoxy)ethanol 104.68
    sec-butyl acetate 22.05
    tert-butyl acetate 28.97
    decalin 2.92
    glycerin 192.37
    diglyme 194.66
    acrylic acid 105.46
    isopropyl myristate 12.97
    n-butyric acid 101.85
    acetyl acetate 45.0
    di(2-ethylhexyl) phthalate 20.74
    ethyl propionate 32.0
    nitromethane 237.05
    1,2-diethoxyethane 63.55
    benzonitrile 42.66
    trioctyl phosphate 12.5
    1-bromopropane 22.26
    gamma-valerolactone 99.91
    n-decanol 14.15
    triethyl phosphate 24.19
    4-methyl-2-pentanol 19.43
    propionitrile 49.37
    vinylene carbonate 64.93
    1,1,2-trichlorotrifluoroethane 156.82
    DMS 30.64
    cumene 10.11
    2-octanol 9.54
    2-hexanone 25.32
    octyl acetate 15.98
    limonene 15.82
    1,2-dimethoxyethane 162.25
    ethyl orthosilicate 22.72
    tributyl phosphate 16.81
    diacetone alcohol 56.43
    N,N-dimethylaniline 28.85
    acrylonitrile 79.8
    aniline 47.51
    1,3-propanediol 173.69
    bromobenzene 24.98
    dibromomethane 62.54
    1,1,2,2-tetrachloroethane 132.3
    2-methyl-cyclohexyl acetate 29.61
    tetrabutyl urea 22.14
    diisobutyl methanol 16.61
    2-phenylethanol 41.01
    styrene 14.83
    dioctyl adipate 27.04
    dimethyl sulfate 49.19
    ethyl butyrate 31.86
    methyl lactate 56.2
    butyl lactate 26.33
    diethyl carbonate 28.38
    propanediol butyl ether 61.03
    triethyl orthoformate 30.15
    p-tert-butyltoluene 11.7
    methyl 4-tert-butylbenzoate 40.77
    morpholine 184.21
    tert-butylamine 30.04
    n-dodecanol 11.97
    dimethoxymethane 88.33
    ethylene carbonate 53.91
    cyrene 61.46
    2-ethoxyethyl acetate 33.84
    2-ethylhexyl acetate 20.05
    1,2,4-trichlorobenzene 38.43
    4-methylpyridine 48.19
    dibutyl ether 19.11
    2,6-dimethyl-4-heptanol 16.61
    DEF 48.41
    dimethyl isosorbide 88.5
    tetrachloroethylene 85.64
    eugenol 47.65
    triacetin 47.08
    span 80 51.86
    1,4-butanediol 69.4
    1,1-dichloroethane 40.39
    2-methyl-1-pentanol 34.96
    methyl formate 65.14
    2-methyl-1-butanol 34.78
    n-decane 2.34
    butyronitrile 44.57
    3,7-dimethyl-1-octanol 19.86
    1-chlorooctane 8.52
    1-chlorotetradecane 4.81
    n-nonane 1.95
    undecane 1.87
    tert-butylcyclohexane 2.51
    cyclooctane 2.24
    cyclopentanol 33.05
    tetrahydropyran 75.59
    tert-amyl methyl ether 21.8
    2,5,8-trioxanonane 149.46
    1-hexene 5.74
    2-isopropoxyethanol 89.72
    2,2,2-trifluoroethanol 87.52
    methyl butyrate 40.22

    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