(3S,5R)-5-Ethenyl-2,3,4,5-tetrahydro-2,2,8-trimethyl-1-benzoxepin-3,7-diol

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  • Identifiers

    CAS number
    161730-08-1

    Molecular formula
    C15H20O3

    SMILES
    CC1=CC2=C(C=C1O)[C@H](C[C@@H](C(O2)(C)C)O)C=C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 56.69%
    Sweet 55.89%
    Phenolic 54.64%
    Woody 43.02%
    Smoky 38.38%
    Vanilla 33.55%
    Medicinal 31.28%
    Herbal 30.19%
    Burnt 27.04%
    Clove 26.05%

     

    Flavor
    Bitter 50.62%
    Woody 39.75%
    Sweet 33.88%
    Spicy 32.9%
    Minty 31.88%
    Spice 31.7%
    Medicinal 25.8%
    Phenolic 25.46%
    Floral 24.39%
    Herbal 22.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    10.19 (weak base)

    Molecular weight
    248.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    447°C

    Flash point

    • 192.42 ˚C est.

  • Synonyms

    • 161730-08-1
    • (3S,5R)-5-Ethenyl-2,3,4,5-tetrahydro-2,2,8-trimethyl-1-benzoxepin-3,7-diol
    • RefChem:208368
    • DTXSID001145829
    • (3S,5R)-5-ethenyl-2,2,8-trimethyl-2,3,4,5-tetrahydro-1-benzoxepine-3,7-diol
    • (3S,5R)-2,2,8-Trimethyl-5-vinyl-2,3,4,5-tetrahydrobenzo[b]oxepine-3,7-diol
    • 161730-08-1

  • Applications

    Chemical name: (3S,5R)-5-Ethenyl-2,3,4,5-tetrahydro-2,2,8-trimethyl-1-benzoxepin-3,7-diol; CAS: 161730-08-1. It may be used as a chiral intermediate in organic synthesis and as a fragrance/odorant component in perfumery. In cosmetics and personal care, it can function as a fragrance ingredient or processing intermediate. In coatings and inks, and in polymer and plastics formulations, it may serve as an additive or building-block for resin systems. It may also be evaluated as a versatile building block for the synthesis of more complex organic molecules. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 290.97
    methanol 442.78
    isopropanol 217.01
    water 1.55
    ethyl acetate 104.1
    n-propanol 234.07
    acetone 218.13
    n-butanol 187.12
    acetonitrile 83.24
    DMF 421.03
    toluene 74.12
    isobutanol 155.19
    1,4-dioxane 371.3
    methyl acetate 154.39
    THF 601.29
    2-butanone 199.63
    n-pentanol 151.43
    sec-butanol 189.72
    n-hexane 4.25
    ethylene glycol 82.34
    NMP 212.12
    cyclohexane 9.71
    DMSO 438.71
    n-butyl acetate 108.3
    n-octanol 72.29
    chloroform 286.35
    n-propyl acetate 100.41
    acetic acid 167.11
    dichloromethane 222.34
    cyclohexanone 189.6
    propylene glycol 116.37
    isopropyl acetate 69.05
    DMAc 356.11
    2-ethoxyethanol 283.96
    isopentanol 145.95
    n-heptane 4.71
    ethyl formate 121.7
    1,2-dichloroethane 134.68
    n-hexanol 147.73
    2-methoxyethanol 349.42
    isobutyl acetate 73.93
    tetrachloromethane 36.72
    n-pentyl acetate 79.36
    transcutol 368.82
    n-heptanol 83.72
    ethylbenzene 50.0
    MIBK 79.78
    2-propoxyethanol 252.29
    tert-butanol 228.04
    MTBE 143.49
    2-butoxyethanol 148.88
    propionic acid 123.47
    o-xylene 49.82
    formic acid 110.16
    diethyl ether 108.3
    m-xylene 46.92
    p-xylene 62.38
    chlorobenzene 82.49
    dimethyl carbonate 63.57
    n-octane 3.24
    formamide 168.15
    cyclopentanone 244.58
    2-pentanone 115.7
    anisole 126.74
    cyclopentyl methyl ether 118.37
    gamma-butyrolactone 238.1
    1-methoxy-2-propanol 233.38
    pyridine 217.63
    3-pentanone 84.07
    furfural 224.6
    n-dodecane 3.56
    diethylene glycol 218.05
    diisopropyl ether 27.11
    tert-amyl alcohol 185.79
    acetylacetone 127.25
    n-hexadecane 4.06
    acetophenone 111.67
    methyl propionate 95.44
    isopentyl acetate 104.16
    trichloroethylene 232.43
    n-nonanol 62.94
    cyclohexanol 122.43
    benzyl alcohol 138.93
    2-ethylhexanol 76.65
    isooctanol 67.11
    dipropyl ether 51.58
    1,2-dichlorobenzene 73.03
    ethyl lactate 73.04
    propylene carbonate 136.5
    n-methylformamide 193.84
    2-pentanol 104.99
    n-pentane 4.52
    1-propoxy-2-propanol 136.86
    1-methoxy-2-propyl acetate 107.63
    2-(2-methoxypropoxy) propanol 121.5
    mesitylene 27.58
    ε-caprolactone 165.94
    p-cymene 30.51
    epichlorohydrin 276.23
    1,1,1-trichloroethane 88.94
    2-aminoethanol 149.2
    morpholine-4-carbaldehyde 286.86
    sulfolane 249.58
    2,2,4-trimethylpentane 6.25
    2-methyltetrahydrofuran 242.14
    n-hexyl acetate 98.86
    isooctane 4.74
    2-(2-butoxyethoxy)ethanol 166.58
    sec-butyl acetate 66.76
    tert-butyl acetate 82.34
    decalin 8.34
    glycerin 147.28
    diglyme 275.21
    acrylic acid 105.91
    isopropyl myristate 41.72
    n-butyric acid 136.69
    acetyl acetate 72.07
    di(2-ethylhexyl) phthalate 56.08
    ethyl propionate 69.46
    nitromethane 211.73
    1,2-diethoxyethane 116.53
    benzonitrile 109.21
    trioctyl phosphate 43.55
    1-bromopropane 73.42
    gamma-valerolactone 298.17
    n-decanol 48.05
    triethyl phosphate 47.72
    4-methyl-2-pentanol 68.04
    propionitrile 92.61
    vinylene carbonate 133.94
    1,1,2-trichlorotrifluoroethane 204.39
    DMS 78.32
    cumene 35.06
    2-octanol 56.88
    2-hexanone 113.69
    octyl acetate 56.55
    limonene 40.44
    1,2-dimethoxyethane 365.39
    ethyl orthosilicate 47.96
    tributyl phosphate 44.41
    diacetone alcohol 124.7
    N,N-dimethylaniline 87.09
    acrylonitrile 108.89
    aniline 108.56
    1,3-propanediol 198.96
    bromobenzene 72.34
    dibromomethane 131.92
    1,1,2,2-tetrachloroethane 203.73
    2-methyl-cyclohexyl acetate 76.68
    tetrabutyl urea 61.02
    diisobutyl methanol 41.75
    2-phenylethanol 125.74
    styrene 59.11
    dioctyl adipate 63.15
    dimethyl sulfate 98.67
    ethyl butyrate 74.32
    methyl lactate 81.1
    butyl lactate 76.0
    diethyl carbonate 57.26
    propanediol butyl ether 142.59
    triethyl orthoformate 59.76
    p-tert-butyltoluene 29.91
    methyl 4-tert-butylbenzoate 90.02
    morpholine 404.57
    tert-butylamine 117.11
    n-dodecanol 36.19
    dimethoxymethane 220.22
    ethylene carbonate 111.4
    cyrene 139.9
    2-ethoxyethyl acetate 108.97
    2-ethylhexyl acetate 81.69
    1,2,4-trichlorobenzene 91.24
    4-methylpyridine 188.6
    dibutyl ether 46.79
    2,6-dimethyl-4-heptanol 41.75
    DEF 122.01
    dimethyl isosorbide 167.27
    tetrachloroethylene 126.77
    eugenol 103.9
    triacetin 92.32
    span 80 101.75
    1,4-butanediol 117.74
    1,1-dichloroethane 114.1
    2-methyl-1-pentanol 134.53
    methyl formate 154.19
    2-methyl-1-butanol 145.31
    n-decane 5.76
    butyronitrile 105.33
    3,7-dimethyl-1-octanol 63.89
    1-chlorooctane 29.39
    1-chlorotetradecane 12.74
    n-nonane 4.67
    undecane 4.35
    tert-butylcyclohexane 7.98
    cyclooctane 3.79
    cyclopentanol 143.78
    tetrahydropyran 282.13
    tert-amyl methyl ether 92.26
    2,5,8-trioxanonane 187.83
    1-hexene 26.26
    2-isopropoxyethanol 176.45
    2,2,2-trifluoroethanol 70.22
    methyl butyrate 105.81

    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