Humulene diepoxide A

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  • Identifiers

    CAS number
    118899-63-1

    Molecular formula
    C15H24O2

    SMILES
    CC\1(C[C@@H]2C(O2)(CC[C@H]3C(O3)(C/C=C1)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 63.49%
    Woody 61.47%
    Green 55.99%
    Fresh 50.22%
    Mint 47.26%
    Earthy 42.06%
    Camphoreous 39.18%
    Floral 39.1%
    Spicy 38.25%
    Citrus 36.5%

     

    Flavor
    Herbal 44.09%
    Green 43.56%
    Earthy 38.64%
    Minty 33.91%
    Woody 33.9%
    Spicy 32.76%
    Mint 29.48%
    Camphor 28.86%
    Spice 27.96%
    Earth 25.65%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    5.94 (weak acid)

    Molecular weight
    236.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    292°C

    Flash point

    • 115.34 ˚C est.

  • Synonyms

    • Humulene diepoxide A
    • (4S,8E,12R)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene
    • (4S,8E,12R)-1,6,10,10-tetramethyl-5,13-dioxatricyclo(10.1.0.04,6)tridec-8-ene
    • RefChem:146906
    • 118899-63-1
    • UFBUQKAQYQDEOE-POKKVUPNSA-N
    • Humulene diepoxide
    • CHEBI:173724
    • (9E)-humulene-2,3:6,7-diepoxide
    • 118899-63-1

  • Applications

    Humulene diepoxide A, CAS 118899-63-1, is a diepoxide derived from humulene; in practice it is considered an organic synthesis intermediate and has potential as a fragrance component in perfumery; it may be used as an odorant or fragrance ingredient in cosmetics and personal care; it also offers potential as a building block for epoxy systems in coatings and epoxy resins; it can participate in polymer and plastic resin synthesis as a monomer or precursor; its applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 80.32
    methanol 77.69
    isopropanol 69.39
    water 1.37
    ethyl acetate 96.05
    n-propanol 77.69
    acetone 94.95
    n-butanol 73.37
    acetonitrile 102.31
    DMF 102.5
    toluene 102.36
    isobutanol 66.51
    1,4-dioxane 204.07
    methyl acetate 102.62
    THF 225.68
    2-butanone 110.54
    n-pentanol 71.14
    sec-butanol 68.88
    n-hexane 19.87
    ethylene glycol 30.93
    NMP 130.86
    cyclohexane 38.1
    DMSO 105.04
    n-butyl acetate 109.31
    n-octanol 76.53
    chloroform 337.02
    n-propyl acetate 93.46
    acetic acid 77.88
    dichloromethane 239.85
    cyclohexanone 141.29
    propylene glycol 55.67
    isopropyl acetate 76.11
    DMAc 154.07
    2-ethoxyethanol 114.01
    isopentanol 68.25
    n-heptane 23.19
    ethyl formate 69.69
    1,2-dichloroethane 111.72
    n-hexanol 99.19
    2-methoxyethanol 125.77
    isobutyl acetate 90.35
    tetrachloromethane 54.27
    n-pentyl acetate 86.45
    transcutol 303.3
    n-heptanol 68.75
    ethylbenzene 76.64
    MIBK 74.68
    2-propoxyethanol 169.03
    tert-butanol 75.99
    MTBE 76.26
    2-butoxyethanol 117.68
    propionic acid 73.33
    o-xylene 81.48
    formic acid 30.38
    diethyl ether 78.62
    m-xylene 79.88
    p-xylene 105.32
    chlorobenzene 101.6
    dimethyl carbonate 57.33
    n-octane 12.33
    formamide 48.13
    cyclopentanone 147.55
    2-pentanone 83.82
    anisole 116.72
    cyclopentyl methyl ether 111.12
    gamma-butyrolactone 152.29
    1-methoxy-2-propanol 118.38
    pyridine 154.54
    3-pentanone 86.19
    furfural 148.78
    n-dodecane 14.1
    diethylene glycol 135.65
    diisopropyl ether 43.34
    tert-amyl alcohol 66.47
    acetylacetone 97.3
    n-hexadecane 15.66
    acetophenone 113.78
    methyl propionate 87.74
    isopentyl acetate 112.51
    trichloroethylene 211.03
    n-nonanol 73.68
    cyclohexanol 83.08
    benzyl alcohol 99.65
    2-ethylhexanol 77.31
    isooctanol 61.03
    dipropyl ether 84.38
    1,2-dichlorobenzene 101.17
    ethyl lactate 71.82
    propylene carbonate 114.55
    n-methylformamide 60.51
    2-pentanol 58.23
    n-pentane 19.64
    1-propoxy-2-propanol 131.49
    1-methoxy-2-propyl acetate 127.37
    2-(2-methoxypropoxy) propanol 137.72
    mesitylene 57.34
    ε-caprolactone 137.77
    p-cymene 62.62
    epichlorohydrin 165.42
    1,1,1-trichloroethane 124.67
    2-aminoethanol 56.94
    morpholine-4-carbaldehyde 178.94
    sulfolane 146.01
    2,2,4-trimethylpentane 14.52
    2-methyltetrahydrofuran 155.47
    n-hexyl acetate 128.04
    isooctane 12.37
    2-(2-butoxyethoxy)ethanol 155.62
    sec-butyl acetate 81.06
    tert-butyl acetate 79.08
    decalin 28.64
    glycerin 62.57
    diglyme 224.79
    acrylic acid 67.09
    isopropyl myristate 68.9
    n-butyric acid 82.06
    acetyl acetate 82.44
    di(2-ethylhexyl) phthalate 78.42
    ethyl propionate 84.51
    nitromethane 110.47
    1,2-diethoxyethane 123.04
    benzonitrile 118.75
    trioctyl phosphate 57.86
    1-bromopropane 86.78
    gamma-valerolactone 191.72
    n-decanol 59.47
    triethyl phosphate 66.39
    4-methyl-2-pentanol 48.89
    propionitrile 91.2
    vinylene carbonate 119.97
    1,1,2-trichlorotrifluoroethane 144.89
    DMS 111.43
    cumene 64.18
    2-octanol 52.24
    2-hexanone 98.49
    octyl acetate 81.62
    limonene 70.55
    1,2-dimethoxyethane 171.97
    ethyl orthosilicate 65.62
    tributyl phosphate 65.22
    diacetone alcohol 82.96
    N,N-dimethylaniline 91.69
    acrylonitrile 95.83
    aniline 89.27
    1,3-propanediol 71.89
    bromobenzene 114.22
    dibromomethane 167.53
    1,1,2,2-tetrachloroethane 194.28
    2-methyl-cyclohexyl acetate 113.94
    tetrabutyl urea 78.32
    diisobutyl methanol 51.27
    2-phenylethanol 114.11
    styrene 82.22
    dioctyl adipate 91.65
    dimethyl sulfate 73.3
    ethyl butyrate 94.46
    methyl lactate 69.16
    butyl lactate 89.53
    diethyl carbonate 78.87
    propanediol butyl ether 119.95
    triethyl orthoformate 86.81
    p-tert-butyltoluene 59.58
    methyl 4-tert-butylbenzoate 104.03
    morpholine 192.62
    tert-butylamine 58.0
    n-dodecanol 49.62
    dimethoxymethane 105.68
    ethylene carbonate 104.87
    cyrene 128.57
    2-ethoxyethyl acetate 119.32
    2-ethylhexyl acetate 101.95
    1,2,4-trichlorobenzene 128.24
    4-methylpyridine 137.66
    dibutyl ether 77.36
    2,6-dimethyl-4-heptanol 51.27
    DEF 87.68
    dimethyl isosorbide 202.82
    tetrachloroethylene 122.54
    eugenol 110.48
    triacetin 140.07
    span 80 121.25
    1,4-butanediol 49.63
    1,1-dichloroethane 119.78
    2-methyl-1-pentanol 71.85
    methyl formate 51.66
    2-methyl-1-butanol 65.75
    n-decane 20.67
    butyronitrile 83.94
    3,7-dimethyl-1-octanol 74.06
    1-chlorooctane 53.64
    1-chlorotetradecane 30.66
    n-nonane 17.96
    undecane 16.59
    tert-butylcyclohexane 24.13
    cyclooctane 19.91
    cyclopentanol 84.69
    tetrahydropyran 163.21
    tert-amyl methyl ether 69.22
    2,5,8-trioxanonane 178.31
    1-hexene 52.51
    2-isopropoxyethanol 99.15
    2,2,2-trifluoroethanol 43.62
    methyl butyrate 97.05

    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