Phenylacetaldehyde 2,3-butylene glycol acetal

Overview IFRA Request a quote

  • Identifiers

    CAS number
    5468-06-4

    Molecular formula
    C12H16O2

    SMILES
    CC1C(OC(O1)CC2=CC=CC=C2)C

  • Odor profile

    Fragrance
    Floral 85.38%
    Fruity 71.44%
    Sweet 70.67%
    Green 58.41%
    Rose 45.23%
    Fresh 40.45%
    Herbal 39.86%
    Hyacinth 36.05%
    Earthy 33.75%
    Honey 33.43%

     

    Flavor
    Green 67.17%
    Sweet 51.68%
    Floral 51.1%
    Bitter 47.79%
    Earthy 36.19%
    Woody 32.58%
    Herbal 29.36%
    Hyacinth 27.62%
    Tropical 26.75%
    Spicy 26.62%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.06 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 263.00 to 264.00 °C. @ 760.00 mm Hg

    Flash point

    • 96.94 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 2-Benzyl-4,5-dimethyl-1,3-dioxolane
    • 5468-06-4
    • 4,5-Dimethyl-2-benzyl-1,3-dioxolane
    • FEMA No. 2875
    • W81SCN907C
    • Phenylacetaldehyde 2,3-butylene glycol acetal
    • 1,3-Dioxolane, 4,5-dimethyl-2-(phenylmethyl)-
    • Phenylacetaldehyde 2,3-butyleneglycol acetal
    • 4,5-Dimethyl-2-(phenylmethyl)-1,3-dioxolane
    • NSC 25478
    • NSC-25478
    • UNII-W81SCN907C
    • DTXSID30863549
    • 4,5-Dimethyl-2-benzyl-1,3-dioxolan
    • PHENYLACETALDEHYDE 2,3-BUTYLENE GLYCOL ACETAL [FHFI]
    • SCHEMBL873745
    • FEMA 2875
    • DTXCID40812149
    • CHEBI:179901
    • VMVFTCHLZRRVDJ-UHFFFAOYSA-N
    • NSC25478
    • DB-279052
    • 2-[5-(benzoyl)thiophen-2-yl]propanoic acid
    • NS00126035
    • Q27292448
    • 611-184-2

  • Applications

    Phenylacetaldehyde 2,3-butylene glycol acetal (CAS 5468-06-4) is commonly evaluated for use as a fragrance ingredient and fixative in perfumery and cosmetics, contributing floral notes and helping to stabilize and extend scents in perfumes, lotions, and other personal care products; it can also serve as a precursor or intermediate in organic synthesis, with the acetal protection of the aldehyde enabling controlled reaction sequences. In industrial manufacturing, it is used as a protected aldehyde intermediate to enable multi-step syntheses, and it may be employed as a fragrance additive in household cleaning products. Use levels and regulatory compliance depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 466.96
    methanol 494.75
    isopropanol 297.56
    water 5.4
    ethyl acetate 578.73
    n-propanol 351.67
    acetone 239.23
    n-butanol 351.86
    acetonitrile 434.59
    DMF 188.3
    toluene 291.91
    isobutanol 235.86
    1,4-dioxane 1371.07
    methyl acetate 385.38
    THF 696.28
    2-butanone 259.64
    n-pentanol 270.63
    sec-butanol 261.39
    n-hexane 80.52
    ethylene glycol 115.5
    NMP 172.16
    cyclohexane 167.66
    DMSO 278.47
    n-butyl acetate 284.21
    n-octanol 112.38
    chloroform 2193.02
    n-propyl acetate 243.87
    acetic acid 406.18
    dichloromethane 1662.77
    cyclohexanone 373.97
    propylene glycol 143.06
    isopropyl acetate 286.49
    DMAc 337.11
    2-ethoxyethanol 460.39
    isopentanol 282.28
    n-heptane 52.62
    ethyl formate 230.84
    1,2-dichloroethane 776.77
    n-hexanol 257.0
    2-methoxyethanol 477.07
    isobutyl acetate 179.82
    tetrachloromethane 253.01
    n-pentyl acetate 146.1
    transcutol 1276.27
    n-heptanol 105.66
    ethylbenzene 150.78
    MIBK 160.82
    2-propoxyethanol 417.29
    tert-butanol 318.33
    MTBE 357.68
    2-butoxyethanol 207.65
    propionic acid 287.37
    o-xylene 171.37
    formic acid 164.85
    diethyl ether 648.59
    m-xylene 162.77
    p-xylene 199.65
    chlorobenzene 360.4
    dimethyl carbonate 150.39
    n-octane 20.85
    formamide 222.47
    cyclopentanone 286.83
    2-pentanone 218.24
    anisole 303.16
    cyclopentyl methyl ether 317.37
    gamma-butyrolactone 385.31
    1-methoxy-2-propanol 336.12
    pyridine 634.6
    3-pentanone 222.76
    furfural 420.54
    n-dodecane 20.22
    diethylene glycol 319.55
    diisopropyl ether 146.18
    tert-amyl alcohol 250.79
    acetylacetone 311.39
    n-hexadecane 23.13
    acetophenone 247.51
    methyl propionate 295.89
    isopentyl acetate 249.09
    trichloroethylene 1159.47
    n-nonanol 114.71
    cyclohexanol 296.33
    benzyl alcohol 220.56
    2-ethylhexanol 149.55
    isooctanol 86.43
    dipropyl ether 253.75
    1,2-dichlorobenzene 328.25
    ethyl lactate 121.81
    propylene carbonate 306.54
    n-methylformamide 141.21
    2-pentanol 210.8
    n-pentane 71.34
    1-propoxy-2-propanol 258.05
    1-methoxy-2-propyl acetate 306.1
    2-(2-methoxypropoxy) propanol 231.46
    mesitylene 108.37
    ε-caprolactone 403.55
    p-cymene 89.6
    epichlorohydrin 625.08
    1,1,1-trichloroethane 668.68
    2-aminoethanol 226.58
    morpholine-4-carbaldehyde 417.08
    sulfolane 308.42
    2,2,4-trimethylpentane 35.16
    2-methyltetrahydrofuran 505.38
    n-hexyl acetate 214.63
    isooctane 23.44
    2-(2-butoxyethoxy)ethanol 327.81
    sec-butyl acetate 187.76
    tert-butyl acetate 245.65
    decalin 68.94
    glycerin 186.58
    diglyme 633.32
    acrylic acid 236.37
    isopropyl myristate 104.25
    n-butyric acid 406.01
    acetyl acetate 408.98
    di(2-ethylhexyl) phthalate 100.09
    ethyl propionate 237.55
    nitromethane 449.99
    1,2-diethoxyethane 495.35
    benzonitrile 270.04
    trioctyl phosphate 61.53
    1-bromopropane 460.29
    gamma-valerolactone 471.13
    n-decanol 87.02
    triethyl phosphate 132.32
    4-methyl-2-pentanol 127.01
    propionitrile 310.6
    vinylene carbonate 321.89
    1,1,2-trichlorotrifluoroethane 404.15
    DMS 236.14
    cumene 106.74
    2-octanol 68.12
    2-hexanone 193.38
    octyl acetate 117.4
    limonene 121.26
    1,2-dimethoxyethane 650.45
    ethyl orthosilicate 135.61
    tributyl phosphate 92.87
    diacetone alcohol 199.61
    N,N-dimethylaniline 190.51
    acrylonitrile 305.83
    aniline 300.45
    1,3-propanediol 288.81
    bromobenzene 417.09
    dibromomethane 1065.29
    1,1,2,2-tetrachloroethane 1092.06
    2-methyl-cyclohexyl acetate 185.21
    tetrabutyl urea 101.72
    diisobutyl methanol 93.45
    2-phenylethanol 199.01
    styrene 205.1
    dioctyl adipate 149.13
    dimethyl sulfate 174.94
    ethyl butyrate 229.8
    methyl lactate 130.91
    butyl lactate 115.72
    diethyl carbonate 190.71
    propanediol butyl ether 167.38
    triethyl orthoformate 191.95
    p-tert-butyltoluene 84.86
    methyl 4-tert-butylbenzoate 184.91
    morpholine 990.54
    tert-butylamine 245.34
    n-dodecanol 71.82
    dimethoxymethane 317.68
    ethylene carbonate 310.68
    cyrene 184.11
    2-ethoxyethyl acetate 245.02
    2-ethylhexyl acetate 205.11
    1,2,4-trichlorobenzene 383.02
    4-methylpyridine 429.61
    dibutyl ether 201.46
    2,6-dimethyl-4-heptanol 93.45
    DEF 259.03
    dimethyl isosorbide 349.81
    tetrachloroethylene 706.89
    eugenol 175.12
    triacetin 255.08
    span 80 181.15
    1,4-butanediol 142.27
    1,1-dichloroethane 724.07
    2-methyl-1-pentanol 224.65
    methyl formate 120.92
    2-methyl-1-butanol 242.79
    n-decane 32.44
    butyronitrile 310.81
    3,7-dimethyl-1-octanol 121.59
    1-chlorooctane 101.23
    1-chlorotetradecane 51.23
    n-nonane 30.2
    undecane 24.46
    tert-butylcyclohexane 56.13
    cyclooctane 52.26
    cyclopentanol 219.43
    tetrahydropyran 834.41
    tert-amyl methyl ether 236.19
    2,5,8-trioxanonane 451.97
    1-hexene 208.73
    2-isopropoxyethanol 297.09
    2,2,2-trifluoroethanol 185.68
    methyl butyrate 262.51

    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