Epoxycimene

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  • Identifiers

    CAS number
    98206-65-6

    Molecular formula
    C10H16O

    SMILES
    CC(=CCC1C(O1)(C)C=C)C

  • Odor profile

    Herbal 59.98%
    Citrus 58.26%
    Green 54.41%
    Fresh 52.27%
    Floral 51.91%
    Sweet 50.89%
    Fruity 41.9%
    Woody 39.58%
    Spicy 39.25%
    Lemon 37.44%

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  • Properties

    XLogP3-AA
    2.7

    Molecular weight
    152.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    172°C

    Flash point est.
    55.75 ˚C

  • Synonyms

    • Epoxycimene
    • cis-.beta.-epoxyocimene
    • SCHEMBL3755362
    • DUBZPCHJCIFTKB-UHFFFAOYSA-N
    • NS00093935

  • Applications

    Epoxycimene (CAS 98206-65-6) is primarily applied as an epoxide-bearing terpenoid aromatic intermediate for studying nucleophilic ring-opening/hydrolysis to 1,2-diols, formation of amino/alkoxy derivatives, selective hydrogenation, and asymmetric transformations; as a starting material for synthesizing fine chemicals and fragrance motifs derived from the cymene scaffold, precursors of surfactants and specialty chemicals; as an intermediate toward reagents, drug candidates, and advanced agrochemicals; and in materials R&D as a precursor for polymer functionalization, resin modification, and the preparation of specialty epoxy monomers/oligomers; it is also used as a reference/analytical standard for stability and toxicological assessments, noting that epoxides can be irritants/sensitizers and require appropriate safety procedures and regulatory compliance.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 435.22
    methanol 318.41
    isopropanol 344.73
    water 0.84
    ethyl acetate 259.4
    n-propanol 326.95
    acetone 130.72
    n-butanol 342.55
    acetonitrile 174.59
    DMF 105.39
    toluene 219.99
    isobutanol 213.58
    1,4-dioxane 593.52
    methyl acetate 206.27
    THF 471.71
    2-butanone 200.18
    n-pentanol 251.61
    sec-butanol 324.21
    n-hexane 89.63
    ethylene glycol 64.92
    NMP 94.31
    cyclohexane 120.11
    DMSO 116.81
    n-butyl acetate 223.1
    n-octanol 153.44
    chloroform 658.84
    n-propyl acetate 138.06
    acetic acid 159.94
    dichloromethane 413.55
    cyclohexanone 182.34
    propylene glycol 141.61
    isopropyl acetate 171.0
    DMAc 185.06
    2-ethoxyethanol 298.12
    isopentanol 264.38
    n-heptane 74.7
    ethyl formate 109.74
    1,2-dichloroethane 205.06
    n-hexanol 345.23
    2-methoxyethanol 364.94
    isobutyl acetate 114.41
    tetrachloromethane 125.31
    n-pentyl acetate 125.27
    transcutol 893.78
    n-heptanol 150.32
    ethylbenzene 147.83
    MIBK 132.02
    2-propoxyethanol 401.82
    tert-butanol 347.8
    MTBE 351.09
    2-butoxyethanol 213.08
    propionic acid 140.29
    o-xylene 137.26
    formic acid 62.24
    diethyl ether 400.12
    m-xylene 139.79
    p-xylene 168.59
    chlorobenzene 158.42
    dimethyl carbonate 54.31
    n-octane 28.2
    formamide 80.86
    cyclopentanone 130.46
    2-pentanone 163.74
    anisole 236.27
    cyclopentyl methyl ether 204.2
    gamma-butyrolactone 126.33
    1-methoxy-2-propanol 303.06
    pyridine 330.79
    3-pentanone 130.91
    furfural 168.92
    n-dodecane 25.1
    diethylene glycol 251.04
    diisopropyl ether 128.17
    tert-amyl alcohol 322.51
    acetylacetone 142.37
    n-hexadecane 28.05
    acetophenone 153.64
    methyl propionate 149.9
    isopentyl acetate 210.7
    trichloroethylene 337.02
    n-nonanol 145.58
    cyclohexanol 222.41
    benzyl alcohol 166.99
    2-ethylhexanol 192.08
    isooctanol 114.4
    dipropyl ether 224.83
    1,2-dichlorobenzene 139.06
    ethyl lactate 78.79
    propylene carbonate 109.92
    n-methylformamide 75.47
    2-pentanol 249.31
    n-pentane 93.97
    1-propoxy-2-propanol 314.7
    1-methoxy-2-propyl acetate 241.23
    2-(2-methoxypropoxy) propanol 237.75
    mesitylene 86.91
    ε-caprolactone 198.3
    p-cymene 100.42
    epichlorohydrin 258.15
    1,1,1-trichloroethane 244.75
    2-aminoethanol 160.55
    morpholine-4-carbaldehyde 222.91
    sulfolane 107.67
    2,2,4-trimethylpentane 47.52
    2-methyltetrahydrofuran 382.59
    n-hexyl acetate 203.64
    isooctane 36.72
    2-(2-butoxyethoxy)ethanol 329.19
    sec-butyl acetate 133.1
    tert-butyl acetate 170.16
    decalin 64.64
    glycerin 139.03
    diglyme 483.06
    acrylic acid 96.28
    isopropyl myristate 99.24
    n-butyric acid 212.97
    acetyl acetate 138.17
    di(2-ethylhexyl) phthalate 94.87
    ethyl propionate 132.93
    nitromethane 127.13
    1,2-diethoxyethane 373.07
    benzonitrile 159.33
    trioctyl phosphate 59.56
    1-bromopropane 242.8
    gamma-valerolactone 229.38
    n-decanol 109.23
    triethyl phosphate 85.64
    4-methyl-2-pentanol 154.4
    propionitrile 197.92
    vinylene carbonate 109.54
    1,1,2-trichlorotrifluoroethane 199.73
    DMS 139.01
    cumene 102.73
    2-octanol 102.34
    2-hexanone 152.11
    octyl acetate 114.99
    limonene 130.72
    1,2-dimethoxyethane 409.88
    ethyl orthosilicate 93.31
    tributyl phosphate 71.96
    diacetone alcohol 172.19
    N,N-dimethylaniline 153.92
    acrylonitrile 157.19
    aniline 203.29
    1,3-propanediol 220.03
    bromobenzene 173.88
    dibromomethane 349.43
    1,1,2,2-tetrachloroethane 321.81
    2-methyl-cyclohexyl acetate 156.75
    tetrabutyl urea 86.25
    diisobutyl methanol 118.03
    2-phenylethanol 221.55
    styrene 163.6
    dioctyl adipate 116.6
    dimethyl sulfate 51.45
    ethyl butyrate 169.33
    methyl lactate 82.17
    butyl lactate 103.99
    diethyl carbonate 129.27
    propanediol butyl ether 196.25
    triethyl orthoformate 148.79
    p-tert-butyltoluene 97.63
    methyl 4-tert-butylbenzoate 138.23
    morpholine 608.1
    tert-butylamine 286.39
    n-dodecanol 84.81
    dimethoxymethane 171.26
    ethylene carbonate 104.11
    cyrene 123.4
    2-ethoxyethyl acetate 194.1
    2-ethylhexyl acetate 181.2
    1,2,4-trichlorobenzene 168.36
    4-methylpyridine 276.44
    dibutyl ether 180.61
    2,6-dimethyl-4-heptanol 118.03
    DEF 154.79
    dimethyl isosorbide 279.55
    tetrachloroethylene 217.33
    eugenol 136.43
    triacetin 176.24
    span 80 199.42
    1,4-butanediol 99.94
    1,1-dichloroethane 265.32
    2-methyl-1-pentanol 224.84
    methyl formate 45.84
    2-methyl-1-butanol 237.02
    n-decane 39.46
    butyronitrile 219.67
    3,7-dimethyl-1-octanol 163.25
    1-chlorooctane 104.24
    1-chlorotetradecane 48.38
    n-nonane 37.62
    undecane 30.79
    tert-butylcyclohexane 60.08
    cyclooctane 51.21
    cyclopentanol 155.07
    tetrahydropyran 519.03
    tert-amyl methyl ether 254.59
    2,5,8-trioxanonane 337.73
    1-hexene 202.66
    2-isopropoxyethanol 229.06
    2,2,2-trifluoroethanol 51.8
    methyl butyrate 144.48

    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

Botanical

Name CAS Botanical Proportion
Cymbopogon microstachys Cymbopogon microstachys (Hook. f.) S. Soenarko, fam. Poaceae (Gramineae) 0.2%
Eucalyptus globulus (Algeria) 1 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.06%