2-Hexyl-4,5-dimethyl-1,3-dioxolane

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  • Identifiers

    CAS number
    6454-22-4

    Molecular formula
    C11H22O2

    SMILES
    CCCCCCC1OC(C(O1)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 89.3%
    Fruity 71.32%
    Fatty 59.68%
    Sweet 44.38%
    Fresh 43.86%
    Herbal 39.02%
    Citrus 35.52%
    Floral 35.46%
    Oily 35.33%
    Vegetable 34.78%

     

    Flavor
    Green 67.64%
    Tropical 36.47%
    Herbal 36.0%
    Earthy 35.62%
    Fruity 35.34%
    Vegetable 33.06%
    Sweet 32.65%
    Fatty 32.37%
    Metallic 30.4%
    Oily 29.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.41 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    222°C

    Flash point

    • 79.81 ˚C est.

    Solubility expt.

    • Soluble in non-polar solvents
    • Soluble (in ethanol)

  • Synonyms

    • 2-Hexyl-4,5-dimethyl-1,3-dioxolane
    • 6454-22-4
    • 1,3-Dioxolane, 2-hexyl-4,5-dimethyl-
    • UNII-SI7098BB5P
    • SI7098BB5P
    • NSC 6594
    • NSC-6594
    • EINECS 229-261-0
    • 1,3-Dioxolane, 4,5-dimethyl-2-hexyl-
    • AI3-22551
    • FEMA NO. 4048
    • DTXSID50863849
    • HEPTANAL 2,3-BUTYLENE GLYCOL ACETAL
    • 2-HEXYL-4,5-DIMETHYL-1,3-DIOXOLANE [FHFI]
    • heptanal 2,3-butane diol acetal
    • NSC6594
    • 1, 2-hexyl-4,5-dimethyl-
    • 1, 4,5-dimethyl-2-hexyl-
    • SCHEMBL3505674
    • DTXCID00812423
    • CHEBI:179381
    • MTNLKAOONWIMIT-UHFFFAOYSA-N
    • 4,5-dimethyl-2-hexyl-1,3-dioxolane
    • AKOS022172126
    • NS00046706
    • Q27289221
    • 229-261-0

  • Applications

    2-Hexyl-4,5-dimethyl-1,3-dioxolane is typically used as an acetal protecting group in organic synthesis to safeguard sensitive functionalities during multi-step procedures. It can act as a solvent or co-solvent in specialty formulations, including coatings, inks, and cleaning products, supporting processing and formulation mixing. In the fragrance and cosmetic sector, it may serve as an odorant or fragrance intermediate, contributing to the volatility and character of scent blends. In polymer and plastics processing, it can be evaluated as a processing aid or precursor for acetal-related chemistries, helping control reaction conditions and formulation performance. Other potential roles include serving as a chemical intermediate for the synthesis of fine chemicals and fragrance-related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5561.87
    methanol 4651.08
    isopropanol 4640.33
    water 1.28
    ethyl acetate 6758.48
    n-propanol 4427.94
    acetone 5288.28
    n-butanol 4751.13
    acetonitrile 4677.18
    DMF 2634.8
    toluene 2572.97
    isobutanol 4003.72
    1,4-dioxane 7015.81
    methyl acetate 3950.13
    THF 7370.46
    2-butanone 4482.22
    n-pentanol 3430.57
    sec-butanol 4383.16
    n-hexane 2401.6
    ethylene glycol 481.41
    NMP 2679.25
    cyclohexane 2782.68
    DMSO 3797.57
    n-butyl acetate 6456.48
    n-octanol 1786.2
    chloroform 13251.33
    n-propyl acetate 4488.7
    acetic acid 3633.3
    dichloromethane 11017.2
    cyclohexanone 6601.43
    propylene glycol 895.36
    isopropyl acetate 5198.11
    DMAc 2617.25
    2-ethoxyethanol 3159.99
    isopentanol 4958.38
    n-heptane 1049.66
    ethyl formate 2838.55
    1,2-dichloroethane 6138.08
    n-hexanol 4059.24
    2-methoxyethanol 3890.19
    isobutyl acetate 2977.9
    tetrachloromethane 3069.3
    n-pentyl acetate 3464.11
    transcutol 9102.77
    n-heptanol 1677.69
    ethylbenzene 1538.21
    MIBK 3041.15
    2-propoxyethanol 4266.29
    tert-butanol 5418.15
    MTBE 7474.68
    2-butoxyethanol 2350.48
    propionic acid 3019.42
    o-xylene 1563.53
    formic acid 783.8
    diethyl ether 7913.11
    m-xylene 1664.96
    p-xylene 2100.22
    chlorobenzene 3487.41
    dimethyl carbonate 996.76
    n-octane 405.04
    formamide 1011.07
    cyclopentanone 4931.78
    2-pentanone 4437.32
    anisole 2446.02
    cyclopentyl methyl ether 4690.18
    gamma-butyrolactone 4857.97
    1-methoxy-2-propanol 3265.52
    pyridine 5132.53
    3-pentanone 3174.89
    furfural 3690.65
    n-dodecane 261.73
    diethylene glycol 1936.61
    diisopropyl ether 2645.14
    tert-amyl alcohol 4667.73
    acetylacetone 4117.25
    n-hexadecane 309.37
    acetophenone 2058.43
    methyl propionate 3100.08
    isopentyl acetate 5344.83
    trichloroethylene 9501.88
    n-nonanol 1495.57
    cyclohexanol 4859.85
    benzyl alcohol 1764.23
    2-ethylhexanol 2779.5
    isooctanol 1462.33
    dipropyl ether 3848.93
    1,2-dichlorobenzene 3037.18
    ethyl lactate 1201.59
    propylene carbonate 3303.13
    n-methylformamide 1612.83
    2-pentanol 4024.26
    n-pentane 1655.43
    1-propoxy-2-propanol 3555.18
    1-methoxy-2-propyl acetate 3631.6
    2-(2-methoxypropoxy) propanol 1836.25
    mesitylene 1173.37
    ε-caprolactone 6018.22
    p-cymene 1070.7
    epichlorohydrin 5869.13
    1,1,1-trichloroethane 7370.92
    2-aminoethanol 1331.43
    morpholine-4-carbaldehyde 3470.35
    sulfolane 4429.87
    2,2,4-trimethylpentane 764.19
    2-methyltetrahydrofuran 7365.79
    n-hexyl acetate 4143.36
    isooctane 571.44
    2-(2-butoxyethoxy)ethanol 2620.07
    sec-butyl acetate 3418.28
    tert-butyl acetate 4245.57
    decalin 987.51
    glycerin 954.8
    diglyme 4725.45
    acrylic acid 1862.69
    isopropyl myristate 1321.76
    n-butyric acid 5755.7
    acetyl acetate 3940.43
    di(2-ethylhexyl) phthalate 949.5
    ethyl propionate 3350.84
    nitromethane 4223.41
    1,2-diethoxyethane 5682.04
    benzonitrile 3039.19
    trioctyl phosphate 739.88
    1-bromopropane 5784.65
    gamma-valerolactone 5525.42
    n-decanol 1033.37
    triethyl phosphate 1083.69
    4-methyl-2-pentanol 2190.7
    propionitrile 4274.53
    vinylene carbonate 2864.3
    1,1,2-trichlorotrifluoroethane 3771.9
    DMS 2083.55
    cumene 1087.39
    2-octanol 1369.48
    2-hexanone 3654.32
    octyl acetate 1543.39
    limonene 1866.94
    1,2-dimethoxyethane 5893.59
    ethyl orthosilicate 1215.52
    tributyl phosphate 1087.64
    diacetone alcohol 2651.8
    N,N-dimethylaniline 1515.57
    acrylonitrile 3478.5
    aniline 2683.55
    1,3-propanediol 2307.3
    bromobenzene 4222.75
    dibromomethane 8745.98
    1,1,2,2-tetrachloroethane 8406.92
    2-methyl-cyclohexyl acetate 2114.49
    tetrabutyl urea 1156.29
    diisobutyl methanol 1387.06
    2-phenylethanol 1990.94
    styrene 1972.23
    dioctyl adipate 1575.82
    dimethyl sulfate 1338.35
    ethyl butyrate 3636.7
    methyl lactate 1078.28
    butyl lactate 1831.59
    diethyl carbonate 1968.36
    propanediol butyl ether 1795.68
    triethyl orthoformate 2325.07
    p-tert-butyltoluene 1022.71
    methyl 4-tert-butylbenzoate 1556.57
    morpholine 7217.73
    tert-butylamine 4541.7
    n-dodecanol 785.74
    dimethoxymethane 2665.25
    ethylene carbonate 3126.58
    cyrene 1136.67
    2-ethoxyethyl acetate 3326.24
    2-ethylhexyl acetate 4127.23
    1,2,4-trichlorobenzene 3334.36
    4-methylpyridine 5266.21
    dibutyl ether 3632.6
    2,6-dimethyl-4-heptanol 1387.06
    DEF 4183.1
    dimethyl isosorbide 2616.37
    tetrachloroethylene 5651.84
    eugenol 1350.22
    triacetin 2383.81
    span 80 1763.09
    1,4-butanediol 1074.37
    1,1-dichloroethane 7586.94
    2-methyl-1-pentanol 3369.59
    methyl formate 1228.41
    2-methyl-1-butanol 4406.73
    n-decane 494.44
    butyronitrile 5415.76
    3,7-dimethyl-1-octanol 2056.3
    1-chlorooctane 1624.4
    1-chlorotetradecane 603.55
    n-nonane 546.16
    undecane 339.47
    tert-butylcyclohexane 922.65
    cyclooctane 847.08
    cyclopentanol 3678.09
    tetrahydropyran 8665.03
    tert-amyl methyl ether 4484.74
    2,5,8-trioxanonane 2665.48
    1-hexene 4996.53
    2-isopropoxyethanol 2686.85
    2,2,2-trifluoroethanol 1070.73
    methyl butyrate 4570.37

    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