Hexanal butane-2,3-diol acetal

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  • Identifiers

    CAS number
    155639-75-1

    Molecular formula
    C10H20O2

    SMILES
    CCCCCC1OC(C(O1)C)C

  • Odor profile

    Fragrance
    Green 90.42%
    Fruity 71.97%
    Fatty 59.57%
    Sweet 53.38%
    Fresh 42.51%
    Vegetable 41.26%
    Creamy 37.08%
    Ethereal 36.16%
    Oily 33.76%
    Dairy 32.48%

     

    Flavor
    Green 69.48%
    Herbal 37.27%
    Tropical 36.96%
    Earthy 36.04%
    Vegetable 35.47%
    Sweet 34.95%
    Fruity 32.76%
    Minty 29.45%
    Metallic 28.38%
    Fatty 27.42%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.23 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    204°C

    Flash point

    • 66.99 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in organic solvents
    • Soluble (in ethanol)

  • Synonyms

    • Hexanal butane-2,3-diol acetal
    • 4,5-dimethyl-2-pentyl-1,3-dioxolane
    • FEMA No. 4384
    • UNII-3X15X3C17Q
    • 155639-75-1
    • 3X15X3C17Q
    • 1,3-Dioxolane, 4,5-dimethyl-2-pentyl-
    • Hexanal butane-2,3-diol acetal [FIFH]
    • Hexanyl butane-2,3-diol acetal
    • DTXSID50935257
    • HEXANAL 2,3-BUTYLENE GLYCOL ACETAL
    • HEXANAL BUTANE-2,3-DIOL ACETAL [FHFI]
    • Hexanal butane-2,3-diol acetal (FIFH)
    • SCHEMBL23211229
    • CHEBI:179549
    • DTXCID101363890
    • Q27258156
    • 605-019-3

  • Applications

    Hexanal butane-2,3-diol acetal (CAS 155639-75-1) is used primarily as a fragrance-related intermediate and odorant in perfumery, potentially contributing to fixation and volatility behavior in aroma formulations; it may be employed as a fragrance ingredient in cosmetics/personal care and in household products such as air fresheners and cleaners; as an intermediate in industrial manufacturing for aroma compound synthesis; and it can serve as a solvent or processing aid in fragrance, coatings or inks formulations, subject to formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5504.13
    methanol 4986.1
    isopropanol 4540.56
    water 3.79
    ethyl acetate 5279.27
    n-propanol 4047.5
    acetone 3822.75
    n-butanol 4218.29
    acetonitrile 3882.52
    DMF 2029.63
    toluene 1939.44
    isobutanol 3558.79
    1,4-dioxane 6236.03
    methyl acetate 3059.52
    THF 6229.63
    2-butanone 3059.03
    n-pentanol 2904.48
    sec-butanol 4010.18
    n-hexane 1548.33
    ethylene glycol 562.9
    NMP 2015.61
    cyclohexane 2190.43
    DMSO 2489.14
    n-butyl acetate 4799.29
    n-octanol 1664.01
    chloroform 11250.91
    n-propyl acetate 2959.58
    acetic acid 3909.29
    dichloromethane 8909.07
    cyclohexanone 4787.41
    propylene glycol 931.1
    isopropyl acetate 3696.38
    DMAc 1958.38
    2-ethoxyethanol 2736.69
    isopentanol 4072.63
    n-heptane 852.99
    ethyl formate 2407.64
    1,2-dichloroethane 4281.0
    n-hexanol 3643.37
    2-methoxyethanol 3455.39
    isobutyl acetate 2015.02
    tetrachloromethane 2532.52
    n-pentyl acetate 2523.41
    transcutol 6682.77
    n-heptanol 1513.9
    ethylbenzene 1099.58
    MIBK 2122.0
    2-propoxyethanol 3587.62
    tert-butanol 4927.51
    MTBE 5710.87
    2-butoxyethanol 1966.93
    propionic acid 2644.35
    o-xylene 1114.45
    formic acid 918.58
    diethyl ether 5838.69
    m-xylene 1246.91
    p-xylene 1535.31
    chlorobenzene 2642.71
    dimethyl carbonate 738.82
    n-octane 341.88
    formamide 1019.99
    cyclopentanone 3547.9
    2-pentanone 3039.47
    anisole 1738.74
    cyclopentyl methyl ether 3561.3
    gamma-butyrolactone 3882.41
    1-methoxy-2-propanol 2743.88
    pyridine 3910.91
    3-pentanone 2128.46
    furfural 3003.67
    n-dodecane 252.67
    diethylene glycol 1845.32
    diisopropyl ether 1889.48
    tert-amyl alcohol 3942.86
    acetylacetone 2933.13
    n-hexadecane 288.5
    acetophenone 1441.93
    methyl propionate 2264.11
    isopentyl acetate 3751.42
    trichloroethylene 6995.84
    n-nonanol 1396.44
    cyclohexanol 3995.41
    benzyl alcohol 1420.98
    2-ethylhexanol 2275.59
    isooctanol 1272.31
    dipropyl ether 2804.81
    1,2-dichlorobenzene 2206.12
    ethyl lactate 851.99
    propylene carbonate 2719.43
    n-methylformamide 1330.48
    2-pentanol 3329.76
    n-pentane 1274.56
    1-propoxy-2-propanol 2762.73
    1-methoxy-2-propyl acetate 2572.92
    2-(2-methoxypropoxy) propanol 1405.83
    mesitylene 878.85
    ε-caprolactone 4612.89
    p-cymene 805.89
    epichlorohydrin 4459.88
    1,1,1-trichloroethane 5537.2
    2-aminoethanol 1333.08
    morpholine-4-carbaldehyde 2738.35
    sulfolane 3111.84
    2,2,4-trimethylpentane 554.13
    2-methyltetrahydrofuran 5773.78
    n-hexyl acetate 3226.9
    isooctane 420.36
    2-(2-butoxyethoxy)ethanol 2071.81
    sec-butyl acetate 2207.95
    tert-butyl acetate 2980.53
    decalin 704.8
    glycerin 941.77
    diglyme 3638.71
    acrylic acid 1640.77
    isopropyl myristate 1026.28
    n-butyric acid 5116.67
    acetyl acetate 3170.23
    di(2-ethylhexyl) phthalate 752.03
    ethyl propionate 2149.86
    nitromethane 3738.55
    1,2-diethoxyethane 3994.47
    benzonitrile 2362.48
    trioctyl phosphate 595.74
    1-bromopropane 4061.85
    gamma-valerolactone 4375.31
    n-decanol 946.12
    triethyl phosphate 790.23
    4-methyl-2-pentanol 1813.54
    propionitrile 3315.61
    vinylene carbonate 2334.57
    1,1,2-trichlorotrifluoroethane 2963.25
    DMS 1471.87
    cumene 780.11
    2-octanol 1201.17
    2-hexanone 2416.48
    octyl acetate 1220.89
    limonene 1372.73
    1,2-dimethoxyethane 4732.68
    ethyl orthosilicate 892.47
    tributyl phosphate 824.23
    diacetone alcohol 1984.04
    N,N-dimethylaniline 1076.15
    acrylonitrile 2624.22
    aniline 2063.05
    1,3-propanediol 2158.88
    bromobenzene 3073.23
    dibromomethane 6735.04
    1,1,2,2-tetrachloroethane 6130.4
    2-methyl-cyclohexyl acetate 1513.16
    tetrabutyl urea 851.63
    diisobutyl methanol 1048.56
    2-phenylethanol 1654.34
    styrene 1414.6
    dioctyl adipate 1191.35
    dimethyl sulfate 920.43
    ethyl butyrate 2611.2
    methyl lactate 840.0
    butyl lactate 1327.16
    diethyl carbonate 1443.62
    propanediol butyl ether 1494.88
    triethyl orthoformate 1657.18
    p-tert-butyltoluene 781.9
    methyl 4-tert-butylbenzoate 1192.55
    morpholine 5995.37
    tert-butylamine 4033.94
    n-dodecanol 719.73
    dimethoxymethane 2046.55
    ethylene carbonate 2512.61
    cyrene 898.75
    2-ethoxyethyl acetate 2401.17
    2-ethylhexyl acetate 2889.48
    1,2,4-trichlorobenzene 2386.29
    4-methylpyridine 3941.01
    dibutyl ether 2652.62
    2,6-dimethyl-4-heptanol 1048.56
    DEF 2910.19
    dimethyl isosorbide 1993.01
    tetrachloroethylene 4280.18
    eugenol 1060.75
    triacetin 1761.19
    span 80 1421.92
    1,4-butanediol 1005.38
    1,1-dichloroethane 5874.08
    2-methyl-1-pentanol 2654.29
    methyl formate 1096.9
    2-methyl-1-butanol 3573.71
    n-decane 440.9
    butyronitrile 4298.0
    3,7-dimethyl-1-octanol 1610.27
    1-chlorooctane 1307.26
    1-chlorotetradecane 516.4
    n-nonane 478.42
    undecane 316.42
    tert-butylcyclohexane 667.99
    cyclooctane 659.92
    cyclopentanol 3133.72
    tetrahydropyran 6897.37
    tert-amyl methyl ether 3161.77
    2,5,8-trioxanonane 2039.31
    1-hexene 3270.47
    2-isopropoxyethanol 2201.26
    2,2,2-trifluoroethanol 1015.35
    methyl butyrate 2970.26

    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