Vanillin 2,3-butanediol acetal

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  • Identifiers

    CAS number
    63253-24-7

    Molecular formula
    C12H16O4

    SMILES
    CC1C(OC(O1)C2=CC(=C(C=C2)O)OC)C

  • Odor profile

    Vanilla 83.89%
    Creamy 65.16%
    Sweet 65.03%
    Phenolic 44.09%
    Caramellic 43.58%
    Powdery 43.41%
    Dairy 42.32%
    Milky 41.85%
    Chocolate 38.26%
    Spicy 36.72%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    Molecular weight
    224.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 48.00 to 52.00 °C. @ 760.00 mm Hg

    Boiling point

    • 324.00 to 326.00 °C. @ 760.00 mm Hg

    Flash point est.
    136.17 ˚C

    Solubility expt.

    • insoluble in water; soluble in most non-polar solvents
    • soluble (in ethanol)

  • Synonyms

    • 4-(4,5-Dimethyl-1,3-dioxolan-2-yl)-2-methoxyphenol
    • 63253-24-7
    • Vanillin 1,2-butylene glycol acetal
    • Vanillin butane-2,3-diol acetal
    • FEMA No. 4023
    • Vanillin 2,3-butanediol acetal
    • Phenol, 4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxy-
    • 4KH462EVTJ
    • DTXSID70979299
    • UNII-4KH462EVTJ
    • Vanillin erythro- and threo-butan-2,3-diol acetal
    • SCHEMBL11913924
    • DTXCID90219260
    • Vanillin erythro- and threo-butan-2,3-diol acetal [FHFI]
    • CHEBI:174151
    • VANILLIN 2,3-BUTYLENE GLYCOL ACETAL
    • NS00122738
    • VANILLIN ERYTHRO-AND THREO-BUTAN-2,3-DIOL ACETAL
    • VANILLIN ERYTHRO-AND THREO-BUTAN-2,3-DIOL ACETAL [FHFI]

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 208.8
    methanol 281.8
    isopropanol 176.11
    water 5.82
    ethyl acetate 459.48
    n-propanol 157.85
    acetone 573.87
    n-butanol 140.91
    acetonitrile 438.75
    DMF 889.58
    toluene 43.45
    isobutanol 120.04
    1,4-dioxane 479.64
    methyl acetate 424.86
    THF 751.58
    2-butanone 305.27
    n-pentanol 108.09
    sec-butanol 161.97
    n-hexane 4.72
    ethylene glycol 123.55
    NMP 416.69
    cyclohexane 8.58
    DMSO 1208.29
    n-butyl acetate 180.01
    n-octanol 46.42
    chloroform 749.49
    n-propyl acetate 240.01
    acetic acid 598.86
    dichloromethane 792.27
    cyclohexanone 303.39
    propylene glycol 120.62
    isopropyl acetate 277.08
    DMAc 743.23
    2-ethoxyethanol 459.76
    isopentanol 155.31
    n-heptane 4.53
    ethyl formate 247.13
    1,2-dichloroethane 468.83
    n-hexanol 82.22
    2-methoxyethanol 644.33
    isobutyl acetate 140.7
    tetrachloromethane 87.79
    n-pentyl acetate 89.53
    transcutol 855.89
    n-heptanol 45.72
    ethylbenzene 44.35
    MIBK 181.85
    2-propoxyethanol 262.61
    tert-butanol 384.11
    MTBE 329.52
    2-butoxyethanol 143.88
    propionic acid 262.23
    o-xylene 50.67
    formic acid 393.44
    diethyl ether 243.73
    m-xylene 48.28
    p-xylene 64.25
    chlorobenzene 125.47
    dimethyl carbonate 275.75
    n-octane 3.3
    formamide 942.11
    cyclopentanone 502.89
    2-pentanone 265.15
    anisole 187.12
    cyclopentyl methyl ether 232.12
    gamma-butyrolactone 708.83
    1-methoxy-2-propanol 445.64
    pyridine 242.37
    3-pentanone 195.79
    furfural 579.26
    n-dodecane 3.91
    diethylene glycol 298.23
    diisopropyl ether 70.24
    tert-amyl alcohol 289.71
    acetylacetone 562.29
    n-hexadecane 4.51
    acetophenone 210.33
    methyl propionate 348.14
    isopentyl acetate 179.07
    trichloroethylene 924.0
    n-nonanol 46.37
    cyclohexanol 122.78
    benzyl alcohol 140.58
    2-ethylhexanol 60.81
    isooctanol 45.16
    dipropyl ether 68.43
    1,2-dichlorobenzene 156.98
    ethyl lactate 138.15
    propylene carbonate 375.48
    n-methylformamide 461.42
    2-pentanol 114.34
    n-pentane 4.59
    1-propoxy-2-propanol 162.8
    1-methoxy-2-propyl acetate 255.05
    2-(2-methoxypropoxy) propanol 195.43
    mesitylene 37.38
    ε-caprolactone 324.16
    p-cymene 35.41
    epichlorohydrin 763.46
    1,1,1-trichloroethane 373.41
    2-aminoethanol 193.48
    morpholine-4-carbaldehyde 641.41
    sulfolane 726.09
    2,2,4-trimethylpentane 8.32
    2-methyltetrahydrofuran 369.25
    n-hexyl acetate 122.3
    isooctane 5.7
    2-(2-butoxyethoxy)ethanol 230.23
    sec-butyl acetate 166.4
    tert-butyl acetate 309.66
    decalin 9.69
    glycerin 261.27
    diglyme 537.38
    acrylic acid 290.47
    isopropyl myristate 55.85
    n-butyric acid 307.73
    acetyl acetate 411.75
    di(2-ethylhexyl) phthalate 59.88
    ethyl propionate 209.26
    nitromethane 1494.4
    1,2-diethoxyethane 223.55
    benzonitrile 151.3
    trioctyl phosphate 42.95
    1-bromopropane 145.67
    gamma-valerolactone 625.9
    n-decanol 35.36
    triethyl phosphate 101.88
    4-methyl-2-pentanol 81.52
    propionitrile 196.04
    vinylene carbonate 361.59
    1,1,2-trichlorotrifluoroethane 600.89
    DMS 213.53
    cumene 38.64
    2-octanol 34.93
    2-hexanone 163.98
    octyl acetate 67.26
    limonene 45.89
    1,2-dimethoxyethane 603.4
    ethyl orthosilicate 92.66
    tributyl phosphate 63.96
    diacetone alcohol 311.03
    N,N-dimethylaniline 122.73
    acrylonitrile 308.21
    aniline 119.43
    1,3-propanediol 274.43
    bromobenzene 124.22
    dibromomethane 385.88
    1,1,2,2-tetrachloroethane 675.47
    2-methyl-cyclohexyl acetate 119.03
    tetrabutyl urea 75.81
    diisobutyl methanol 46.88
    2-phenylethanol 112.45
    styrene 56.22
    dioctyl adipate 97.72
    dimethyl sulfate 497.02
    ethyl butyrate 145.92
    methyl lactate 207.04
    butyl lactate 87.79
    diethyl carbonate 135.96
    propanediol butyl ether 132.57
    triethyl orthoformate 113.89
    p-tert-butyltoluene 35.0
    methyl 4-tert-butylbenzoate 157.49
    morpholine 507.12
    tert-butylamine 174.29
    n-dodecanol 28.45
    dimethoxymethane 565.09
    ethylene carbonate 296.37
    cyrene 202.78
    2-ethoxyethyl acetate 188.09
    2-ethylhexyl acetate 126.73
    1,2,4-trichlorobenzene 203.29
    4-methylpyridine 224.26
    dibutyl ether 69.01
    2,6-dimethyl-4-heptanol 46.88
    DEF 334.74
    dimethyl isosorbide 309.23
    tetrachloroethylene 400.95
    eugenol 141.64
    triacetin 214.33
    span 80 116.97
    1,4-butanediol 118.55
    1,1-dichloroethane 373.91
    2-methyl-1-pentanol 118.9
    methyl formate 420.18
    2-methyl-1-butanol 136.7
    n-decane 6.08
    butyronitrile 164.76
    3,7-dimethyl-1-octanol 60.34
    1-chlorooctane 31.32
    1-chlorotetradecane 14.91
    n-nonane 5.02
    undecane 4.72
    tert-butylcyclohexane 9.3
    cyclooctane 3.92
    cyclopentanol 146.64
    tetrahydropyran 258.05
    tert-amyl methyl ether 212.88
    2,5,8-trioxanonane 352.03
    1-hexene 25.15
    2-isopropoxyethanol 276.71
    2,2,2-trifluoroethanol 422.22
    methyl butyrate 252.69

    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