1,3-Dioxepin, 2-hexyl-4,7-dihydro-

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  • Identifiers

    CAS number
    61732-96-5

    Molecular formula
    C11H20O2

    SMILES
    CCCCCCC1OCC=CCO1

    Safety labels

  • Odor profile

    Fragrance
    Green 77.51%
    Fruity 59.5%
    Fatty 54.51%
    Fresh 53.48%
    Sweet 49.17%
    Herbal 43.21%
    Waxy 35.34%
    Floral 34.79%
    Oily 32.06%
    Metallic 31.24%

     

    Flavor
    Green 50.76%
    Fatty 42.61%
    Fruity 40.14%
    Oily 36.96%
    Fresh 33.64%
    Sweet 33.52%
    Waxy 31.17%
    Herbal 31.02%
    Creamy 30.87%
    Floral 30.28%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.13 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    234°C

    Flash point

    • 100.93 ˚C est.

  • Synonyms

    • 2-Hexyl-4,7-dihydro-1,3-dioxepin
    • 1,3-Dioxepin, 2-hexyl-4,7-dihydro-
    • EINECS 262-939-4
    • Heptanal, butene-1,4-glycol acetal
    • DTXSID7069493
    • RefChem:72787
    • DTXCID2043113
    • 262-939-4
    • 61732-96-5
    • 2-HEXYL-4,7-DIHYDRO-2H-1,3-DIOXEPINE
    • BKMHRWAUFCKQFT-UHFFFAOYSA-N
    • heptanal butene-1,4-glycol acetal
    • DB-217370
    • NS00034775
    • 61732-96-5

  • Applications

    1,3-Dioxepin, 2-hexyl-4,7-dihydro- (CAS 61732-96-5) is primarily encountered as a fragrance-related compound, serving as a fragrance ingredient or fixative in perfumery and cosmetic formulations; it is also commonly evaluated as an intermediate or building block in organic synthesis for the development of new fragrance materials; in industrial manufacturing it can serve as a processing aid or specialty chemical precursor; researchers may use it as a starting material for synthesizing heterocyclic compounds; and it may appear as a perfuming additive in cleaning or household products under appropriate formulation controls and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5908.51
    methanol 5027.89
    isopropanol 4589.73
    water 0.34
    ethyl acetate 8334.49
    n-propanol 4869.64
    acetone 9582.72
    n-butanol 4742.54
    acetonitrile 7450.22
    DMF 4788.14
    toluene 4055.44
    isobutanol 3737.96
    1,4-dioxane 7518.43
    methyl acetate 4937.82
    THF 8480.53
    2-butanone 6555.61
    n-pentanol 3153.33
    sec-butanol 4381.15
    n-hexane 2256.17
    ethylene glycol 487.65
    NMP 4068.83
    cyclohexane 4027.88
    DMSO 9378.33
    n-butyl acetate 5292.02
    n-octanol 1193.32
    chloroform 16485.27
    n-propyl acetate 5129.62
    acetic acid 4609.18
    dichloromethane 16477.77
    cyclohexanone 8715.23
    propylene glycol 782.15
    isopropyl acetate 4400.74
    DMAc 3200.38
    2-ethoxyethanol 3049.21
    isopentanol 3949.78
    n-heptane 1072.92
    ethyl formate 3142.12
    1,2-dichloroethane 11349.53
    n-hexanol 3133.58
    2-methoxyethanol 4051.46
    isobutyl acetate 2297.0
    tetrachloromethane 3250.99
    n-pentyl acetate 2866.26
    transcutol 8484.59
    n-heptanol 1079.59
    ethylbenzene 1651.73
    MIBK 2829.4
    2-propoxyethanol 3331.79
    tert-butanol 4964.47
    MTBE 6140.02
    2-butoxyethanol 1751.87
    propionic acid 3453.12
    o-xylene 1741.96
    formic acid 797.85
    diethyl ether 10304.16
    m-xylene 1848.48
    p-xylene 2053.77
    chlorobenzene 4615.09
    dimethyl carbonate 1278.31
    n-octane 324.39
    formamide 1371.19
    cyclopentanone 7148.71
    2-pentanone 6272.6
    anisole 2661.51
    cyclopentyl methyl ether 5684.29
    gamma-butyrolactone 6515.8
    1-methoxy-2-propanol 3205.9
    pyridine 8825.01
    3-pentanone 4731.61
    furfural 4541.87
    n-dodecane 179.54
    diethylene glycol 1615.36
    diisopropyl ether 2370.1
    tert-amyl alcohol 4137.07
    acetylacetone 4666.77
    n-hexadecane 214.55
    acetophenone 2224.91
    methyl propionate 4441.52
    isopentyl acetate 3466.06
    trichloroethylene 15723.74
    n-nonanol 978.27
    cyclohexanol 4934.09
    benzyl alcohol 1925.16
    2-ethylhexanol 1976.5
    isooctanol 911.53
    dipropyl ether 3574.16
    1,2-dichlorobenzene 3644.61
    ethyl lactate 1034.21
    propylene carbonate 3557.45
    n-methylformamide 2630.38
    2-pentanol 3897.62
    n-pentane 1892.56
    1-propoxy-2-propanol 2714.34
    1-methoxy-2-propyl acetate 2687.91
    2-(2-methoxypropoxy) propanol 1290.85
    mesitylene 1157.47
    ε-caprolactone 6472.1
    p-cymene 891.21
    epichlorohydrin 7967.45
    1,1,1-trichloroethane 10027.77
    2-aminoethanol 1356.44
    morpholine-4-carbaldehyde 3662.6
    sulfolane 6586.97
    2,2,4-trimethylpentane 538.57
    2-methyltetrahydrofuran 8773.34
    n-hexyl acetate 3134.53
    isooctane 430.63
    2-(2-butoxyethoxy)ethanol 1979.93
    sec-butyl acetate 2845.97
    tert-butyl acetate 3515.14
    decalin 897.82
    glycerin 849.65
    diglyme 4014.33
    acrylic acid 2435.49
    isopropyl myristate 947.66
    n-butyric acid 6284.95
    acetyl acetate 3690.75
    di(2-ethylhexyl) phthalate 693.51
    ethyl propionate 3800.03
    nitromethane 6514.34
    1,2-diethoxyethane 5058.39
    benzonitrile 3471.56
    trioctyl phosphate 534.99
    1-bromopropane 9056.08
    gamma-valerolactone 5987.69
    n-decanol 670.36
    triethyl phosphate 931.07
    4-methyl-2-pentanol 1614.93
    propionitrile 5325.52
    vinylene carbonate 3122.91
    1,1,2-trichlorotrifluoroethane 4824.93
    DMS 1808.83
    cumene 905.36
    2-octanol 913.22
    2-hexanone 4039.89
    octyl acetate 1148.7
    limonene 1634.71
    1,2-dimethoxyethane 5291.58
    ethyl orthosilicate 990.3
    tributyl phosphate 793.47
    diacetone alcohol 2277.44
    N,N-dimethylaniline 1422.31
    acrylonitrile 4859.09
    aniline 3665.8
    1,3-propanediol 2069.73
    bromobenzene 5903.24
    dibromomethane 13231.22
    1,1,2,2-tetrachloroethane 12571.56
    2-methyl-cyclohexyl acetate 1616.38
    tetrabutyl urea 953.91
    diisobutyl methanol 1002.58
    2-phenylethanol 1732.94
    styrene 2707.99
    dioctyl adipate 1259.33
    dimethyl sulfate 1823.47
    ethyl butyrate 3295.64
    methyl lactate 1096.33
    butyl lactate 1472.75
    diethyl carbonate 1858.1
    propanediol butyl ether 1474.79
    triethyl orthoformate 1879.04
    p-tert-butyltoluene 806.63
    methyl 4-tert-butylbenzoate 1279.87
    morpholine 8988.1
    tert-butylamine 3858.24
    n-dodecanol 506.21
    dimethoxymethane 3844.65
    ethylene carbonate 3141.42
    cyrene 1085.2
    2-ethoxyethyl acetate 2929.96
    2-ethylhexyl acetate 2834.73
    1,2,4-trichlorobenzene 3737.99
    4-methylpyridine 7350.03
    dibutyl ether 3144.33
    2,6-dimethyl-4-heptanol 1002.58
    DEF 5692.7
    dimethyl isosorbide 2015.07
    tetrachloroethylene 8329.92
    eugenol 1157.52
    triacetin 2066.26
    span 80 1423.42
    1,4-butanediol 877.57
    1,1-dichloroethane 11110.69
    2-methyl-1-pentanol 2613.68
    methyl formate 1920.8
    2-methyl-1-butanol 3737.47
    n-decane 348.34
    butyronitrile 6392.9
    3,7-dimethyl-1-octanol 1209.33
    1-chlorooctane 1271.43
    1-chlorotetradecane 427.01
    n-nonane 407.53
    undecane 232.19
    tert-butylcyclohexane 657.61
    cyclooctane 1013.1
    cyclopentanol 3709.01
    tetrahydropyran 12204.68
    tert-amyl methyl ether 3706.54
    2,5,8-trioxanonane 2220.06
    1-hexene 5220.89
    2-isopropoxyethanol 2235.97
    2,2,2-trifluoroethanol 1034.92
    methyl butyrate 5333.1

    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