(4aR,5S,8S)-2,4a,5,6,7,8-hexahydro-3,8-dimethyl-5-(1-methylethyl)-2-naphthalenol

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  • Identifiers

    CAS number
    114791-16-1

    Molecular formula
    C15H24O

    SMILES
    C[C@H]1CC[C@H]([C@H]2C1=CC(C(=C2)C)O)C(C)C

  • Odor profile

    Fragrance
    Spicy 65.52%
    Woody 64.09%
    Herbal 42.61%
    Mint 34.03%
    Fresh 26.22%
    Balsamic 25.93%
    Dry 25.78%
    Earthy 24.63%
    Warm 23.78%
    Phenolic 22.91%

     

    Flavor
    Herbal 60.96%
    Herb 44.38%
    Spice 41.66%
    Woody 41.38%
    Bitter 34.8%
    Spicy 32.91%
    Wood 31.92%
    Fresh 30.38%
    Minty 27.25%
    Mint 26.38%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    9.6 (weak base)

    Molecular weight
    220.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    299°C

    Flash point

    • 125.31 ˚C est.

  • Synonyms

    • SCHEMBL309450
    • DTXSID001017678
    • (4aR,5S,8S)-2,4a,5,6,7,8-hexahydro-3,8-dimethyl-5-(1-methylethyl)-2-naphthalenol
    • 114791-16-1

  • Applications

    For (4aR,5S,8S)-2,4a,5,6,7,8-hexahydro-3,8-dimethyl-5-(1-methylethyl)-2-naphthalenol (CAS 114791-16-1), typical real-world applications include: 1) fragrance/odorant component in perfumery; 2) fragrance ingredient in cosmetics/personal care; 3) scent additive in household products such as cleaners and detergents; 4) intermediate in industrial manufacturing for the synthesis of fragrance compounds and other specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 111.14
    methanol 61.7
    isopropanol 134.34
    water 0.08
    ethyl acetate 155.9
    n-propanol 153.05
    acetone 171.15
    n-butanol 157.15
    acetonitrile 89.79
    DMF 187.5
    toluene 273.34
    isobutanol 118.49
    1,4-dioxane 416.97
    methyl acetate 150.23
    THF 637.53
    2-butanone 241.04
    n-pentanol 86.52
    sec-butanol 126.91
    n-hexane 17.35
    ethylene glycol 8.42
    NMP 134.37
    cyclohexane 50.03
    DMSO 118.09
    n-butyl acetate 229.49
    n-octanol 84.8
    chloroform 532.25
    n-propyl acetate 107.64
    acetic acid 46.84
    dichloromethane 392.51
    cyclohexanone 305.74
    propylene glycol 21.47
    isopropyl acetate 109.66
    DMAc 159.25
    2-ethoxyethanol 89.82
    isopentanol 142.83
    n-heptane 21.48
    ethyl formate 83.97
    1,2-dichloroethane 240.85
    n-hexanol 180.47
    2-methoxyethanol 140.59
    isobutyl acetate 95.57
    tetrachloromethane 90.28
    n-pentyl acetate 132.8
    transcutol 445.12
    n-heptanol 94.42
    ethylbenzene 107.69
    MIBK 113.97
    2-propoxyethanol 192.91
    tert-butanol 156.4
    MTBE 200.71
    2-butoxyethanol 131.05
    propionic acid 62.17
    o-xylene 126.95
    formic acid 8.85
    diethyl ether 206.99
    m-xylene 158.53
    p-xylene 126.84
    chlorobenzene 186.99
    dimethyl carbonate 44.74
    n-octane 10.2
    formamide 20.72
    cyclopentanone 337.07
    2-pentanone 183.65
    anisole 151.33
    cyclopentyl methyl ether 216.52
    gamma-butyrolactone 236.7
    1-methoxy-2-propanol 140.88
    pyridine 392.44
    3-pentanone 136.03
    furfural 199.5
    n-dodecane 7.34
    diethylene glycol 88.39
    diisopropyl ether 61.84
    tert-amyl alcohol 126.36
    acetylacetone 140.42
    n-hexadecane 8.98
    acetophenone 128.19
    methyl propionate 116.2
    isopentyl acetate 208.39
    trichloroethylene 438.87
    n-nonanol 76.9
    cyclohexanol 139.68
    benzyl alcohol 112.8
    2-ethylhexanol 118.7
    isooctanol 80.17
    dipropyl ether 132.07
    1,2-dichlorobenzene 146.78
    ethyl lactate 47.38
    propylene carbonate 129.13
    n-methylformamide 63.39
    2-pentanol 100.42
    n-pentane 22.48
    1-propoxy-2-propanol 177.62
    1-methoxy-2-propyl acetate 166.4
    2-(2-methoxypropoxy) propanol 123.17
    mesitylene 91.24
    ε-caprolactone 233.87
    p-cymene 85.97
    epichlorohydrin 327.23
    1,1,1-trichloroethane 237.53
    2-aminoethanol 29.19
    morpholine-4-carbaldehyde 200.97
    sulfolane 193.99
    2,2,4-trimethylpentane 15.13
    2-methyltetrahydrofuran 391.57
    n-hexyl acetate 167.66
    isooctane 15.04
    2-(2-butoxyethoxy)ethanol 174.4
    sec-butyl acetate 88.42
    tert-butyl acetate 119.89
    decalin 24.35
    glycerin 27.72
    diglyme 284.67
    acrylic acid 43.79
    isopropyl myristate 66.98
    n-butyric acid 123.99
    acetyl acetate 80.42
    di(2-ethylhexyl) phthalate 71.69
    ethyl propionate 85.01
    nitromethane 88.57
    1,2-diethoxyethane 198.15
    benzonitrile 154.2
    trioctyl phosphate 53.4
    1-bromopropane 208.28
    gamma-valerolactone 329.23
    n-decanol 56.61
    triethyl phosphate 56.68
    4-methyl-2-pentanol 74.52
    propionitrile 129.93
    vinylene carbonate 123.13
    1,1,2-trichlorotrifluoroethane 140.18
    DMS 103.62
    cumene 72.8
    2-octanol 62.96
    2-hexanone 124.56
    octyl acetate 82.83
    limonene 102.98
    1,2-dimethoxyethane 206.26
    ethyl orthosilicate 61.32
    tributyl phosphate 57.6
    diacetone alcohol 122.68
    N,N-dimethylaniline 98.09
    acrylonitrile 115.3
    aniline 186.39
    1,3-propanediol 64.25
    bromobenzene 215.55
    dibromomethane 304.48
    1,1,2,2-tetrachloroethane 336.46
    2-methyl-cyclohexyl acetate 122.31
    tetrabutyl urea 70.64
    diisobutyl methanol 73.41
    2-phenylethanol 154.1
    styrene 121.09
    dioctyl adipate 85.43
    dimethyl sulfate 55.4
    ethyl butyrate 123.89
    methyl lactate 44.55
    butyl lactate 93.19
    diethyl carbonate 73.52
    propanediol butyl ether 120.17
    triethyl orthoformate 91.08
    p-tert-butyltoluene 86.0
    methyl 4-tert-butylbenzoate 121.63
    morpholine 428.73
    tert-butylamine 117.45
    n-dodecanol 42.62
    dimethoxymethane 155.73
    ethylene carbonate 105.52
    cyrene 109.63
    2-ethoxyethyl acetate 165.16
    2-ethylhexyl acetate 170.59
    1,2,4-trichlorobenzene 179.51
    4-methylpyridine 335.55
    dibutyl ether 97.06
    2,6-dimethyl-4-heptanol 73.41
    DEF 134.12
    dimethyl isosorbide 212.39
    tetrachloroethylene 195.73
    eugenol 116.09
    triacetin 125.92
    span 80 117.19
    1,4-butanediol 22.78
    1,1-dichloroethane 257.07
    2-methyl-1-pentanol 96.42
    methyl formate 49.33
    2-methyl-1-butanol 125.1
    n-decane 14.04
    butyronitrile 157.93
    3,7-dimethyl-1-octanol 88.0
    1-chlorooctane 61.4
    1-chlorotetradecane 23.24
    n-nonane 12.95
    undecane 9.56
    tert-butylcyclohexane 22.55
    cyclooctane 19.66
    cyclopentanol 132.87
    tetrahydropyran 499.34
    tert-amyl methyl ether 116.96
    2,5,8-trioxanonane 185.42
    1-hexene 75.42
    2-isopropoxyethanol 87.01
    2,2,2-trifluoroethanol 17.87
    methyl butyrate 111.8

    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