1,3-Dioxepin, 4,7-dihydro-2-methyl-2-(3-methylbutyl)-

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  • Identifiers

    CAS number
    53338-05-9

    Molecular formula
    C11H20O2

    SMILES
    CC(C)CCC1(OCC=CCO1)C

  • Odor profile

    Fragrance
    Sweet 64.65%
    Herbal 63.63%
    Fresh 47.73%
    Spicy 42.52%
    Fruity 42.3%
    Woody 38.14%
    Mint 37.43%
    Green 33.87%
    Floral 29.99%
    Creamy 27.21%

     

    Flavor
    Green 72.73%
    Herbal 37.24%
    Earthy 33.68%
    Tropical 32.06%
    Minty 30.47%
    Vegetable 29.49%
    Spicy 26.95%
    Spice 26.71%
    Fruity 25.92%
    Pepper 25.38%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.18 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point

    • 94.14 ˚C est.

  • Synonyms

    • 53338-05-9
    • 1,3-Dioxepin, 4,7-dihydro-2-methyl-2-(3-methylbutyl)-
    • 4,7-Dihydro-2-isopentyl-2-methyl-1,3-dioxepin
    • EINECS 258-487-2
    • 2-methyl-2-(3-methylbutyl)-4,7-dihydro-1,3-dioxepine
    • 4,7-Dihydro-2-methyl-2-(3-methylbutyl)-1,3-dioxepin
    • DTXSID2068842
    • amber dioxepine
    • SCHEMBL878491
    • DTXCID8041406
    • NS00012714
    • 258-487-2

  • Applications

    Chemical name: 1,3-Dioxepin, 4,7-dihydro-2-methyl-2-(3-methylbutyl)- (CAS 53338-05-9) is used primarily as a synthetic intermediate and, in fragrance-related applications, as an odorant or fixative. It may be evaluated as a building block for aroma compounds in perfumery and as a processing aid in specialty coatings, inks, and formulation work. The material can also serve as a solvent or reactive diluent in industrial manufacturing and as a potential plasticizer or additive in polymer formulations. In cosmetics and personal care, it is sometimes incorporated as a fragrance component or formulation intermediate. Use in household products or consumer cleaners is possible as an odor-related component, subject to formulation limits and regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 879.34
    methanol 755.94
    isopropanol 750.74
    water 1.63
    ethyl acetate 625.27
    n-propanol 754.98
    acetone 432.16
    n-butanol 759.04
    acetonitrile 365.08
    DMF 557.24
    toluene 590.9
    isobutanol 604.76
    1,4-dioxane 1210.85
    methyl acetate 468.51
    THF 1223.22
    2-butanone 498.95
    n-pentanol 610.36
    sec-butanol 743.01
    n-hexane 313.79
    ethylene glycol 147.59
    NMP 534.22
    cyclohexane 505.2
    DMSO 582.39
    n-butyl acetate 555.39
    n-octanol 412.12
    chloroform 2741.99
    n-propyl acetate 364.86
    acetic acid 501.17
    dichloromethane 1768.1
    cyclohexanone 823.61
    propylene glycol 280.65
    isopropyl acetate 427.5
    DMAc 729.23
    2-ethoxyethanol 578.58
    isopentanol 644.99
    n-heptane 212.28
    ethyl formate 318.85
    1,2-dichloroethane 826.18
    n-hexanol 823.06
    2-methoxyethanol 678.87
    isobutyl acetate 295.32
    tetrachloromethane 528.01
    n-pentyl acetate 384.49
    transcutol 1207.6
    n-heptanol 372.06
    ethylbenzene 315.79
    MIBK 321.28
    2-propoxyethanol 789.89
    tert-butanol 840.26
    MTBE 786.23
    2-butoxyethanol 464.66
    propionic acid 476.18
    o-xylene 361.45
    formic acid 154.6
    diethyl ether 768.79
    m-xylene 368.09
    p-xylene 385.93
    chlorobenzene 590.73
    dimethyl carbonate 162.5
    n-octane 89.08
    formamide 149.04
    cyclopentanone 682.49
    2-pentanone 436.7
    anisole 438.95
    cyclopentyl methyl ether 658.95
    gamma-butyrolactone 665.39
    1-methoxy-2-propanol 581.03
    pyridine 901.03
    3-pentanone 380.19
    furfural 616.53
    n-dodecane 77.16
    diethylene glycol 465.02
    diisopropyl ether 254.84
    tert-amyl alcohol 766.23
    acetylacetone 409.36
    n-hexadecane 85.38
    acetophenone 371.73
    methyl propionate 376.82
    isopentyl acetate 489.73
    trichloroethylene 1400.77
    n-nonanol 359.93
    cyclohexanol 745.07
    benzyl alcohol 391.17
    2-ethylhexanol 477.5
    isooctanol 287.06
    dipropyl ether 438.78
    1,2-dichlorobenzene 528.04
    ethyl lactate 215.14
    propylene carbonate 485.74
    n-methylformamide 251.91
    2-pentanol 561.96
    n-pentane 271.08
    1-propoxy-2-propanol 554.98
    1-methoxy-2-propyl acetate 419.97
    2-(2-methoxypropoxy) propanol 393.01
    mesitylene 251.92
    ε-caprolactone 756.25
    p-cymene 222.61
    epichlorohydrin 807.63
    1,1,1-trichloroethane 1003.22
    2-aminoethanol 334.6
    morpholine-4-carbaldehyde 658.34
    sulfolane 710.41
    2,2,4-trimethylpentane 128.87
    2-methyltetrahydrofuran 1046.66
    n-hexyl acetate 544.27
    isooctane 89.98
    2-(2-butoxyethoxy)ethanol 522.67
    sec-butyl acetate 308.26
    tert-butyl acetate 400.41
    decalin 179.57
    glycerin 289.23
    diglyme 805.6
    acrylic acid 352.35
    isopropyl myristate 245.84
    n-butyric acid 738.01
    acetyl acetate 380.54
    di(2-ethylhexyl) phthalate 228.32
    ethyl propionate 319.11
    nitromethane 408.47
    1,2-diethoxyethane 553.17
    benzonitrile 484.35
    trioctyl phosphate 177.63
    1-bromopropane 832.8
    gamma-valerolactone 773.35
    n-decanol 263.97
    triethyl phosphate 204.22
    4-methyl-2-pentanol 322.52
    propionitrile 453.89
    vinylene carbonate 472.64
    1,1,2-trichlorotrifluoroethane 689.45
    DMS 333.19
    cumene 226.32
    2-octanol 282.78
    2-hexanone 388.65
    octyl acetate 297.84
    limonene 335.6
    1,2-dimethoxyethane 802.91
    ethyl orthosilicate 212.64
    tributyl phosphate 204.32
    diacetone alcohol 381.29
    N,N-dimethylaniline 311.63
    acrylonitrile 394.06
    aniline 504.2
    1,3-propanediol 458.0
    bromobenzene 702.57
    dibromomethane 1360.97
    1,1,2,2-tetrachloroethane 1376.92
    2-methyl-cyclohexyl acetate 345.45
    tetrabutyl urea 236.51
    diisobutyl methanol 239.17
    2-phenylethanol 426.76
    styrene 388.75
    dioctyl adipate 301.22
    dimethyl sulfate 235.88
    ethyl butyrate 366.15
    methyl lactate 230.07
    butyl lactate 276.16
    diethyl carbonate 268.5
    propanediol butyl ether 423.8
    triethyl orthoformate 297.12
    p-tert-butyltoluene 222.79
    methyl 4-tert-butylbenzoate 366.0
    morpholine 1282.1
    tert-butylamine 670.4
    n-dodecanol 204.71
    dimethoxymethane 420.03
    ethylene carbonate 429.1
    cyrene 319.23
    2-ethoxyethyl acetate 409.95
    2-ethylhexyl acetate 434.83
    1,2,4-trichlorobenzene 593.64
    4-methylpyridine 870.03
    dibutyl ether 408.73
    2,6-dimethyl-4-heptanol 239.17
    DEF 489.61
    dimethyl isosorbide 512.85
    tetrachloroethylene 969.59
    eugenol 339.19
    triacetin 443.85
    span 80 420.11
    1,4-butanediol 233.36
    1,1-dichloroethane 1037.82
    2-methyl-1-pentanol 501.01
    methyl formate 182.29
    2-methyl-1-butanol 602.14
    n-decane 120.48
    butyronitrile 573.89
    3,7-dimethyl-1-octanol 357.95
    1-chlorooctane 313.74
    1-chlorotetradecane 142.52
    n-nonane 123.58
    undecane 91.61
    tert-butylcyclohexane 161.7
    cyclooctane 169.01
    cyclopentanol 632.64
    tetrahydropyran 1365.21
    tert-amyl methyl ether 563.87
    2,5,8-trioxanonane 549.22
    1-hexene 617.62
    2-isopropoxyethanol 438.0
    2,2,2-trifluoroethanol 171.44
    methyl butyrate 420.99

    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