(2R,5R)-2,5-Dihydro-7-hydroxy-alpha,alpha,5,8-tetramethyl-1-benzoxepin-2-methanol

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  • Identifiers

    CAS number
    161730-07-0

    Molecular formula
    C15H20O3

    SMILES
    C[C@@H]1C=C[C@@H](OC2=C1C=C(C(=C2)C)O)C(C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 48.03%
    Spicy 45.82%
    Phenolic 45.78%
    Vanilla 37.85%
    Woody 37.81%
    Smoky 33.62%
    Powdery 28.49%
    Creamy 28.4%
    Balsamic 27.25%
    Leathery 25.04%

     

    Flavor
    Bitter 41.07%
    Minty 28.61%
    Sweet 26.67%
    Herbal 24.95%
    Floral 24.49%
    Woody 24.08%
    Spice 23.38%
    Flower 22.47%
    Spicy 22.11%
    Mild 21.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    10.33 (weak base)

    Molecular weight
    248.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    410°C

    Flash point

    • 196.88 ˚C est.

  • Synonyms

    • 161730-07-0
    • RefChem:206818
    • (2R,5R)-2,5-Dihydro-7-hydroxy-alpha,alpha,5,8-tetramethyl-1-benzoxepin-2-methanol
    • DTXSID901147327
    • (2R,5R)-2,5-Dihydro-7-hydroxy-I+/-,I+/-,5,8-tetramethyl-1-benzoxepin-2-methanol
    • (2R,5R)-2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,5-dihydro-1-benzoxepin-7-ol
    • 161730-07-0

  • Applications

    (2R,5R)-2,5-Dihydro-7-hydroxy-alpha,alpha,5,8-tetramethyl-1-benzoxepin-2-methanol, CAS 161730-07-0, may be used as a chiral building block in organic synthesis and is a potential fragrance-related ingredient for the fragrance industry and personal care products; it can function as an odorant or fragrance precursor, and may serve as an intermediate in the synthesis of pharmaceutical compounds or heterocyclic derivatives, and is being explored for applications in plastics and coatings to provide a functional framework for complex organic molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 403.92
    methanol 579.02
    isopropanol 304.28
    water 2.14
    ethyl acetate 164.62
    n-propanol 261.2
    acetone 308.71
    n-butanol 222.6
    acetonitrile 107.54
    DMF 498.25
    toluene 81.53
    isobutanol 183.08
    1,4-dioxane 592.01
    methyl acetate 205.14
    THF 832.08
    2-butanone 231.09
    n-pentanol 187.75
    sec-butanol 200.97
    n-hexane 7.33
    ethylene glycol 117.65
    NMP 221.82
    cyclohexane 15.05
    DMSO 422.94
    n-butyl acetate 143.8
    n-octanol 116.91
    chloroform 316.79
    n-propyl acetate 127.8
    acetic acid 230.37
    dichloromethane 234.2
    cyclohexanone 220.9
    propylene glycol 202.66
    isopropyl acetate 108.91
    DMAc 390.99
    2-ethoxyethanol 366.12
    isopentanol 170.04
    n-heptane 9.88
    ethyl formate 148.08
    1,2-dichloroethane 139.08
    n-hexanol 200.19
    2-methoxyethanol 491.49
    isobutyl acetate 109.12
    tetrachloromethane 33.05
    n-pentyl acetate 104.32
    transcutol 481.49
    n-heptanol 122.26
    ethylbenzene 60.38
    MIBK 106.65
    2-propoxyethanol 338.78
    tert-butanol 339.58
    MTBE 216.2
    2-butoxyethanol 210.28
    propionic acid 143.72
    o-xylene 54.41
    formic acid 135.02
    diethyl ether 159.86
    m-xylene 59.94
    p-xylene 79.02
    chlorobenzene 91.16
    dimethyl carbonate 87.45
    n-octane 7.83
    formamide 195.16
    cyclopentanone 296.04
    2-pentanone 152.75
    anisole 149.96
    cyclopentyl methyl ether 170.27
    gamma-butyrolactone 279.37
    1-methoxy-2-propanol 351.99
    pyridine 229.05
    3-pentanone 104.1
    furfural 243.87
    n-dodecane 8.82
    diethylene glycol 313.68
    diisopropyl ether 45.29
    tert-amyl alcohol 231.39
    acetylacetone 182.01
    n-hexadecane 9.76
    acetophenone 126.71
    methyl propionate 129.65
    isopentyl acetate 139.15
    trichloroethylene 239.27
    n-nonanol 103.12
    cyclohexanol 153.13
    benzyl alcohol 158.89
    2-ethylhexanol 106.41
    isooctanol 96.49
    dipropyl ether 85.64
    1,2-dichlorobenzene 80.96
    ethyl lactate 96.26
    propylene carbonate 167.07
    n-methylformamide 201.17
    2-pentanol 135.01
    n-pentane 6.87
    1-propoxy-2-propanol 206.67
    1-methoxy-2-propyl acetate 151.07
    2-(2-methoxypropoxy) propanol 162.99
    mesitylene 37.23
    ε-caprolactone 185.51
    p-cymene 42.73
    epichlorohydrin 322.85
    1,1,1-trichloroethane 105.53
    2-aminoethanol 201.66
    morpholine-4-carbaldehyde 375.99
    sulfolane 274.45
    2,2,4-trimethylpentane 9.32
    2-methyltetrahydrofuran 319.55
    n-hexyl acetate 138.96
    isooctane 8.44
    2-(2-butoxyethoxy)ethanol 242.9
    sec-butyl acetate 91.8
    tert-butyl acetate 119.75
    decalin 13.02
    glycerin 228.96
    diglyme 376.02
    acrylic acid 124.92
    isopropyl myristate 64.99
    n-butyric acid 177.51
    acetyl acetate 108.65
    di(2-ethylhexyl) phthalate 74.91
    ethyl propionate 88.45
    nitromethane 275.81
    1,2-diethoxyethane 181.31
    benzonitrile 119.55
    trioctyl phosphate 61.49
    1-bromopropane 79.35
    gamma-valerolactone 385.4
    n-decanol 78.83
    triethyl phosphate 62.5
    4-methyl-2-pentanol 89.41
    propionitrile 100.3
    vinylene carbonate 165.38
    1,1,2-trichlorotrifluoroethane 229.71
    DMS 109.86
    cumene 45.19
    2-octanol 88.63
    2-hexanone 142.39
    octyl acetate 85.9
    limonene 53.9
    1,2-dimethoxyethane 504.32
    ethyl orthosilicate 65.65
    tributyl phosphate 61.32
    diacetone alcohol 172.46
    N,N-dimethylaniline 102.01
    acrylonitrile 114.83
    aniline 116.05
    1,3-propanediol 283.81
    bromobenzene 83.05
    dibromomethane 145.01
    1,1,2,2-tetrachloroethane 222.29
    2-methyl-cyclohexyl acetate 101.23
    tetrabutyl urea 82.31
    diisobutyl methanol 59.41
    2-phenylethanol 155.74
    styrene 69.75
    dioctyl adipate 89.14
    dimethyl sulfate 115.16
    ethyl butyrate 92.16
    methyl lactate 109.92
    butyl lactate 97.81
    diethyl carbonate 72.06
    propanediol butyl ether 206.78
    triethyl orthoformate 81.75
    p-tert-butyltoluene 43.86
    methyl 4-tert-butylbenzoate 118.42
    morpholine 583.43
    tert-butylamine 159.56
    n-dodecanol 62.08
    dimethoxymethane 311.12
    ethylene carbonate 140.93
    cyrene 173.02
    2-ethoxyethyl acetate 145.71
    2-ethylhexyl acetate 108.24
    1,2,4-trichlorobenzene 100.12
    4-methylpyridine 195.35
    dibutyl ether 79.93
    2,6-dimethyl-4-heptanol 59.41
    DEF 143.83
    dimethyl isosorbide 226.28
    tetrachloroethylene 132.52
    eugenol 135.82
    triacetin 127.66
    span 80 141.63
    1,4-butanediol 161.61
    1,1-dichloroethane 132.19
    2-methyl-1-pentanol 159.71
    methyl formate 179.38
    2-methyl-1-butanol 152.83
    n-decane 13.41
    butyronitrile 122.5
    3,7-dimethyl-1-octanol 94.67
    1-chlorooctane 51.53
    1-chlorotetradecane 24.44
    n-nonane 11.74
    undecane 10.51
    tert-butylcyclohexane 13.7
    cyclooctane 6.66
    cyclopentanol 176.55
    tetrahydropyran 381.96
    tert-amyl methyl ether 127.33
    2,5,8-trioxanonane 269.34
    1-hexene 38.89
    2-isopropoxyethanol 242.59
    2,2,2-trifluoroethanol 85.72
    methyl butyrate 127.86

    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