2-(4-Methylphenyl)-1,3-dioxan-5-ol

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  • Identifiers

    CAS number
    4757-23-7

    Molecular formula
    C11H14O3

    SMILES
    CC1=CC=C(C=C1)C2OCC(CO2)O

    Safety labels

  • Odor profile

    Fragrance
    Floral 76.15%
    Rose 48.26%
    Sweet 48.0%
    Green 38.71%
    Fruity 38.62%
    Almond 35.2%
    Honey 35.07%
    Powdery 32.44%
    Hyacinth 32.3%
    Animal 31.43%

     

    Flavor
    Sweet 66.21%
    Bitter 64.71%
    Woody 39.58%
    Floral 32.57%
    Spicy 29.17%
    Powdery 26.77%
    Coconut 26.67%
    Vanilla 26.64%
    Naphthalic 24.67%
    Caramel 22.9%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    6.01 (neutral)

    Molecular weight
    194.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    349°C

    Flash point

    • 139.07 ˚C est.

  • Synonyms

    • 2-(4-Methylphenyl)-1,3-dioxan-5-ol
    • 4757-23-7
    • EINECS 225-295-5
    • DTXSID80197200
    • RefChem:84468
    • DTXCID50119691
    • 225-295-5
    • SCHEMBL17818420
    • CHEBI:173957
    • IIDQVIGMKXQUDM-UHFFFAOYSA-N
    • DB-239017
    • NS00012971
    • 4757-23-7

  • Applications

    2-(4-Methylphenyl)-1,3-dioxan-5-ol (CAS 4757-23-7) is commonly used as an intermediate in organic synthesis, providing a p-tolyl-substituted dioxane scaffold for the preparation of fragrance-related and other fine-chemical intermediates; in perfumery and flavor chemistry, it may serve as an odorant precursor or fragrance intermediate contributing to scent profiles; in cosmetics and personal care, it is evaluated as a synthetic intermediate for fragrance components or cosmetic formulation ingredients; in industrial manufacturing, it can function as a building block for specialty chemicals and as a protected diol-based intermediate in synthetic sequences; in coatings, inks, and cleaning formulations, it may be used as a reactive intermediate or fine-chemical precursor, subject to formulation limits and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 163.07
    methanol 220.28
    isopropanol 84.18
    water 5.37
    ethyl acetate 161.12
    n-propanol 102.66
    acetone 135.41
    n-butanol 97.75
    acetonitrile 118.4
    DMF 150.05
    toluene 21.97
    isobutanol 63.04
    1,4-dioxane 196.63
    methyl acetate 122.1
    THF 209.74
    2-butanone 86.56
    n-pentanol 59.13
    sec-butanol 55.68
    n-hexane 1.84
    ethylene glycol 95.97
    NMP 83.15
    cyclohexane 4.86
    DMSO 316.76
    n-butyl acetate 79.69
    n-octanol 27.34
    chloroform 229.13
    n-propyl acetate 83.27
    acetic acid 374.84
    dichloromethane 214.11
    cyclohexanone 120.35
    propylene glycol 85.43
    isopropyl acetate 76.69
    DMAc 160.05
    2-ethoxyethanol 213.38
    isopentanol 85.83
    n-heptane 3.34
    ethyl formate 108.57
    1,2-dichloroethane 145.69
    n-hexanol 62.61
    2-methoxyethanol 342.84
    isobutyl acetate 56.27
    tetrachloromethane 15.04
    n-pentyl acetate 35.16
    transcutol 627.51
    n-heptanol 35.21
    ethylbenzene 16.1
    MIBK 67.51
    2-propoxyethanol 151.78
    tert-butanol 140.04
    MTBE 73.2
    2-butoxyethanol 92.49
    propionic acid 129.25
    o-xylene 23.76
    formic acid 206.29
    diethyl ether 76.29
    m-xylene 25.03
    p-xylene 22.04
    chlorobenzene 48.99
    dimethyl carbonate 56.71
    n-octane 2.04
    formamide 291.9
    cyclopentanone 142.8
    2-pentanone 88.14
    anisole 60.31
    cyclopentyl methyl ether 78.34
    gamma-butyrolactone 182.47
    1-methoxy-2-propanol 200.72
    pyridine 102.58
    3-pentanone 57.25
    furfural 196.85
    n-dodecane 2.17
    diethylene glycol 184.25
    diisopropyl ether 19.05
    tert-amyl alcohol 88.0
    acetylacetone 136.57
    n-hexadecane 2.4
    acetophenone 72.36
    methyl propionate 99.73
    isopentyl acetate 76.59
    trichloroethylene 320.19
    n-nonanol 26.56
    cyclohexanol 61.87
    benzyl alcohol 67.18
    2-ethylhexanol 38.47
    isooctanol 31.35
    dipropyl ether 35.96
    1,2-dichlorobenzene 55.29
    ethyl lactate 62.91
    propylene carbonate 119.79
    n-methylformamide 118.56
    2-pentanol 54.89
    n-pentane 2.42
    1-propoxy-2-propanol 96.25
    1-methoxy-2-propyl acetate 102.17
    2-(2-methoxypropoxy) propanol 101.37
    mesitylene 18.47
    ε-caprolactone 114.13
    p-cymene 18.8
    epichlorohydrin 242.93
    1,1,1-trichloroethane 76.95
    2-aminoethanol 130.24
    morpholine-4-carbaldehyde 177.5
    sulfolane 191.26
    2,2,4-trimethylpentane 3.4
    2-methyltetrahydrofuran 101.54
    n-hexyl acetate 50.99
    isooctane 3.0
    2-(2-butoxyethoxy)ethanol 144.24
    sec-butyl acetate 53.19
    tert-butyl acetate 83.39
    decalin 4.11
    glycerin 165.2
    diglyme 272.87
    acrylic acid 136.95
    isopropyl myristate 24.89
    n-butyric acid 183.66
    acetyl acetate 104.23
    di(2-ethylhexyl) phthalate 32.74
    ethyl propionate 64.93
    nitromethane 451.49
    1,2-diethoxyethane 107.15
    benzonitrile 60.96
    trioctyl phosphate 23.15
    1-bromopropane 41.8
    gamma-valerolactone 192.19
    n-decanol 21.5
    triethyl phosphate 40.83
    4-methyl-2-pentanol 39.77
    propionitrile 67.86
    vinylene carbonate 117.27
    1,1,2-trichlorotrifluoroethane 224.88
    DMS 63.58
    cumene 15.8
    2-octanol 18.99
    2-hexanone 56.18
    octyl acetate 30.14
    limonene 25.43
    1,2-dimethoxyethane 215.05
    ethyl orthosilicate 38.15
    tributyl phosphate 30.58
    diacetone alcohol 118.6
    N,N-dimethylaniline 44.23
    acrylonitrile 105.84
    aniline 61.42
    1,3-propanediol 191.71
    bromobenzene 44.08
    dibromomethane 106.21
    1,1,2,2-tetrachloroethane 222.17
    2-methyl-cyclohexyl acetate 56.75
    tetrabutyl urea 35.27
    diisobutyl methanol 27.64
    2-phenylethanol 63.84
    styrene 19.03
    dioctyl adipate 45.55
    dimethyl sulfate 88.22
    ethyl butyrate 62.83
    methyl lactate 83.29
    butyl lactate 48.98
    diethyl carbonate 51.61
    propanediol butyl ether 89.28
    triethyl orthoformate 50.41
    p-tert-butyltoluene 19.14
    methyl 4-tert-butylbenzoate 69.65
    morpholine 216.26
    tert-butylamine 60.48
    n-dodecanol 17.39
    dimethoxymethane 151.11
    ethylene carbonate 99.57
    cyrene 96.16
    2-ethoxyethyl acetate 74.99
    2-ethylhexyl acetate 52.02
    1,2,4-trichlorobenzene 68.48
    4-methylpyridine 75.6
    dibutyl ether 30.51
    2,6-dimethyl-4-heptanol 27.64
    DEF 96.77
    dimethyl isosorbide 141.17
    tetrachloroethylene 142.87
    eugenol 71.83
    triacetin 85.51
    span 80 69.65
    1,4-butanediol 69.58
    1,1-dichloroethane 94.84
    2-methyl-1-pentanol 56.06
    methyl formate 116.91
    2-methyl-1-butanol 67.65
    n-decane 3.17
    butyronitrile 66.62
    3,7-dimethyl-1-octanol 33.94
    1-chlorooctane 14.59
    1-chlorotetradecane 6.99
    n-nonane 2.77
    undecane 2.53
    tert-butylcyclohexane 4.08
    cyclooctane 2.74
    cyclopentanol 55.92
    tetrahydropyran 106.57
    tert-amyl methyl ether 51.12
    2,5,8-trioxanonane 185.96
    1-hexene 8.95
    2-isopropoxyethanol 123.39
    2,2,2-trifluoroethanol 153.84
    methyl butyrate 85.93

    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