1,3-Dioxepin, 2-(1-ethylpropyl)-4,7-dihydro-

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  • Identifiers

    CAS number
    53338-06-0

    Molecular formula
    C10H18O2

    SMILES
    CCC(CC)C1OCC=CCO1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 73.28%
    Green 60.55%
    Sweet 42.09%
    Herbal 36.77%
    Ethereal 36.53%
    Fresh 33.73%
    Fermented 31.21%
    Fatty 29.79%
    Tropical 27.61%
    Spicy 26.43%

     

    Flavor
    Green 54.94%
    Herbal 35.67%
    Tropical 28.96%
    Minty 26.78%
    Oily 26.74%
    Floral 25.42%
    Fresh 24.24%
    Metallic 24.15%
    Fatty 24.14%
    Vegetable 23.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    6.9 (neutral)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    204°C

    Flash point

    • 87.21 ˚C est.

  • Synonyms

    • 1,3-Dioxepin, 2-(1-ethylpropyl)-4,7-dihydro-
    • EINECS 258-488-8
    • 4,7-Dihydro-2-(3-pentyl)-1,3-dioxepin
    • DTXSID7068843
    • RefChem:414778
    • DTXCID3041407
    • 53338-06-0
    • SCHEMBL876805
    • 2-(PENTAN-3-YL)-4,7-DIHYDRO-2H-1,3-DIOXEPINE
    • NS00013020
    • 53338-06-0

  • Applications

    1,3-Dioxepin, 2-(1-ethylpropyl)-4,7-dihydro- (CAS 53338-06-0) is used primarily as an intermediate in organic synthesis, where the 1,3-dioxepin ring can function as a carbonyl-protecting group in multi-step routes; it is evaluated for fragrance applications as an odorant or fragrance component; in cosmetics/personal care it may be used as a fragrance ingredient within formulations; in industrial manufacturing it serves as a building block for specialty chemicals; in polymers, coatings and inks it can act as a reactive intermediate or processing aid that influences formulation performance, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1217.66
    methanol 1025.21
    isopropanol 1113.03
    water 2.49
    ethyl acetate 1224.8
    n-propanol 1229.28
    acetone 1613.55
    n-butanol 1115.27
    acetonitrile 1752.92
    DMF 1463.83
    toluene 1059.56
    isobutanol 1062.83
    1,4-dioxane 1941.09
    methyl acetate 1178.38
    THF 2143.95
    2-butanone 1417.46
    n-pentanol 899.65
    sec-butanol 1241.48
    n-hexane 454.3
    ethylene glycol 193.62
    NMP 1775.1
    cyclohexane 1077.19
    DMSO 1714.55
    n-butyl acetate 1360.44
    n-octanol 706.62
    chloroform 9022.33
    n-propyl acetate 1060.61
    acetic acid 1671.86
    dichloromethane 7675.69
    cyclohexanone 2361.56
    propylene glycol 303.82
    isopropyl acetate 710.95
    DMAc 1120.33
    2-ethoxyethanol 859.99
    isopentanol 901.67
    n-heptane 455.66
    ethyl formate 1155.02
    1,2-dichloroethane 3525.19
    n-hexanol 980.67
    2-methoxyethanol 972.95
    isobutyl acetate 638.27
    tetrachloromethane 1832.24
    n-pentyl acetate 965.96
    transcutol 1637.82
    n-heptanol 593.9
    ethylbenzene 653.71
    MIBK 596.12
    2-propoxyethanol 893.86
    tert-butanol 1240.43
    MTBE 1049.06
    2-butoxyethanol 732.86
    propionic acid 1292.56
    o-xylene 646.65
    formic acid 311.83
    diethyl ether 1125.92
    m-xylene 579.1
    p-xylene 911.99
    chlorobenzene 2096.2
    dimethyl carbonate 415.92
    n-octane 198.6
    formamide 490.79
    cyclopentanone 2118.59
    2-pentanone 1009.24
    anisole 956.28
    cyclopentyl methyl ether 1181.6
    gamma-butyrolactone 2599.11
    1-methoxy-2-propanol 749.81
    pyridine 2752.97
    3-pentanone 897.58
    furfural 2081.61
    n-dodecane 147.37
    diethylene glycol 511.15
    diisopropyl ether 385.78
    tert-amyl alcohol 1137.72
    acetylacetone 966.51
    n-hexadecane 165.32
    acetophenone 971.34
    methyl propionate 901.59
    isopentyl acetate 984.1
    trichloroethylene 6300.41
    n-nonanol 576.48
    cyclohexanol 1418.27
    benzyl alcohol 845.89
    2-ethylhexanol 719.63
    isooctanol 506.83
    dipropyl ether 890.82
    1,2-dichlorobenzene 1843.39
    ethyl lactate 435.56
    propylene carbonate 1725.92
    n-methylformamide 957.94
    2-pentanol 809.77
    n-pentane 416.16
    1-propoxy-2-propanol 791.68
    1-methoxy-2-propyl acetate 648.87
    2-(2-methoxypropoxy) propanol 534.69
    mesitylene 422.18
    ε-caprolactone 1946.73
    p-cymene 500.87
    epichlorohydrin 2635.37
    1,1,1-trichloroethane 3856.9
    2-aminoethanol 459.73
    morpholine-4-carbaldehyde 1361.51
    sulfolane 2746.58
    2,2,4-trimethylpentane 216.43
    2-methyltetrahydrofuran 2034.12
    n-hexyl acetate 1239.06
    isooctane 143.2
    2-(2-butoxyethoxy)ethanol 677.98
    sec-butyl acetate 617.18
    tert-butyl acetate 670.51
    decalin 336.98
    glycerin 353.25
    diglyme 1404.39
    acrylic acid 1074.87
    isopropyl myristate 479.94
    n-butyric acid 1669.19
    acetyl acetate 810.12
    di(2-ethylhexyl) phthalate 390.34
    ethyl propionate 835.66
    nitromethane 1908.11
    1,2-diethoxyethane 896.4
    benzonitrile 1771.37
    trioctyl phosphate 334.13
    1-bromopropane 2507.85
    gamma-valerolactone 1976.15
    n-decanol 409.29
    triethyl phosphate 469.72
    4-methyl-2-pentanol 413.42
    propionitrile 1521.8
    vinylene carbonate 1701.45
    1,1,2-trichlorotrifluoroethane 1766.37
    DMS 644.03
    cumene 451.63
    2-octanol 521.55
    2-hexanone 972.39
    octyl acetate 610.07
    limonene 714.99
    1,2-dimethoxyethane 1431.53
    ethyl orthosilicate 448.85
    tributyl phosphate 396.49
    diacetone alcohol 594.47
    N,N-dimethylaniline 613.64
    acrylonitrile 1695.43
    aniline 1134.51
    1,3-propanediol 646.7
    bromobenzene 2577.09
    dibromomethane 5684.77
    1,1,2,2-tetrachloroethane 4900.58
    2-methyl-cyclohexyl acetate 712.17
    tetrabutyl urea 489.73
    diisobutyl methanol 405.61
    2-phenylethanol 736.54
    styrene 947.65
    dioctyl adipate 663.05
    dimethyl sulfate 652.49
    ethyl butyrate 1017.33
    methyl lactate 418.97
    butyl lactate 601.0
    diethyl carbonate 731.3
    propanediol butyl ether 616.37
    triethyl orthoformate 677.37
    p-tert-butyltoluene 440.77
    methyl 4-tert-butylbenzoate 730.26
    morpholine 2000.78
    tert-butylamine 1030.92
    n-dodecanol 325.31
    dimethoxymethane 747.07
    ethylene carbonate 1432.82
    cyrene 575.63
    2-ethoxyethyl acetate 792.73
    2-ethylhexyl acetate 848.75
    1,2,4-trichlorobenzene 1919.93
    4-methylpyridine 2288.88
    dibutyl ether 927.19
    2,6-dimethyl-4-heptanol 405.61
    DEF 1135.01
    dimethyl isosorbide 895.83
    tetrachloroethylene 3452.48
    eugenol 639.89
    triacetin 825.77
    span 80 604.66
    1,4-butanediol 395.16
    1,1-dichloroethane 3825.91
    2-methyl-1-pentanol 754.31
    methyl formate 789.58
    2-methyl-1-butanol 977.86
    n-decane 246.49
    butyronitrile 1705.6
    3,7-dimethyl-1-octanol 551.41
    1-chlorooctane 752.61
    1-chlorotetradecane 302.67
    n-nonane 269.17
    undecane 177.03
    tert-butylcyclohexane 277.44
    cyclooctane 312.89
    cyclopentanol 1493.61
    tetrahydropyran 2323.95
    tert-amyl methyl ether 744.6
    2,5,8-trioxanonane 864.0
    1-hexene 983.55
    2-isopropoxyethanol 648.64
    2,2,2-trifluoroethanol 501.57
    methyl butyrate 1253.69

    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