1H-Naphtho(2,1-b)pyran-7-carboxylic acid, 3-ethenyldodecahydro-3,4a,7,10a-tetramethyl-, methyl ester, (3R-(3alpha,4abeta,6aalpha,7beta,10abeta,10balpha))-

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  • Identifiers

    CAS number
    56687-75-3

    Molecular formula
    C21H34O3

    SMILES
    C[C@@]1(CC[C@@H]2[C@]3(CCC[C@]([C@@H]3CC[C@]2(O1)C)(C)C(=O)OC)C)C=C

    Safety labels

  • Odor profile

    Fragrance
    Woody 73.62%
    Herbal 46.18%
    Amber 45.01%
    Sweet 39.59%
    Cedar 39.43%
    Dry 38.68%
    Spicy 38.02%
    Fresh 37.55%
    Camphoreous 37.26%
    Pine 36.31%

     

    Flavor
    Woody 52.61%
    Sweet 45.03%
    Herbal 43.98%
    Camphor 40.0%
    Pine 39.73%
    Fruity 32.23%
    Balsam 30.78%
    Minty 30.58%
    Mint 28.95%
    Green 28.45%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.36 (neutral)

    Molecular weight
    334.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    377°C

    Flash point

    • 190.11 ˚C est.

  • Synonyms

    • 56687-75-3
    • 1H-Naphtho(2,1-b)pyran-7-carboxylic acid, 3-ethenyldodecahydro-3,4a,7,10a-tetramethyl-, methyl ester, (3R-(3alpha,4abeta,6aalpha,7beta,10abeta,10balpha))-
    • 1H-Naphtho[2,1-b]pyran-7-carboxylic acid, 3-ethenyldodecahydro-3,4a,7,10a-tetramethyl-, methyl ester, [3R-(3alpha,4abeta,6aalpha,7beta,10abeta,10balpha)]-
    • RefChem:239432
    • DTXSID401102073
    • 1H-Naphtho[2,1-b]pyran-7-carboxylic acid, 3-ethenyldodecahydro-3,4a,7,10a-tetramethyl-, methyl ester, [3R-(3I+/-,4aI(2),6aI+/-,7I(2),10aI(2),10bI+/-)]-
    • 56687-75-3

  • Applications

    1H-Naphtho(2,1-b)pyran-7-carboxylic acid, 3-ethenyldodecahydro-3,4a,7,10a-tetramethyl-, methyl ester, (3R-(3alpha,4abeta,6aalpha,7beta,10abeta,10balpha))- (CAS 56687-75-3) is primarily encountered as a specialized intermediate and chiral building block in pharmaceutical and medicinal chemistry, enabling construction of steroid-like frameworks and polycyclic cores. In organic synthesis, it serves as a starting material for transformations that contribute to the development of more complex bioactive compounds and for exploring structure-activity relationships. It may be used as a synthetic precursor for agrochemical or specialty chemical candidates. In fragrance and cosmetics research, it may be evaluated for aroma-related applications or as a potential fragrance precursor under appropriate formulation constraints. In laboratory settings, it can be used as an analytical reference material for method development and quality control in chemical research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 137.23
    methanol 122.55
    isopropanol 150.23
    water 0.68
    ethyl acetate 190.99
    n-propanol 183.14
    acetone 192.9
    n-butanol 172.49
    acetonitrile 176.23
    DMF 405.64
    toluene 447.83
    isobutanol 152.24
    1,4-dioxane 414.53
    methyl acetate 160.08
    THF 796.1
    2-butanone 206.34
    n-pentanol 114.13
    sec-butanol 114.31
    n-hexane 8.37
    ethylene glycol 24.87
    NMP 353.75
    cyclohexane 37.91
    DMSO 205.03
    n-butyl acetate 141.82
    n-octanol 50.52
    chloroform 806.76
    n-propyl acetate 122.71
    acetic acid 172.48
    dichloromethane 599.6
    cyclohexanone 383.51
    propylene glycol 40.64
    isopropyl acetate 157.97
    DMAc 290.67
    2-ethoxyethanol 150.9
    isopentanol 151.7
    n-heptane 6.47
    ethyl formate 123.45
    1,2-dichloroethane 324.84
    n-hexanol 134.6
    2-methoxyethanol 230.61
    isobutyl acetate 107.17
    tetrachloromethane 117.87
    n-pentyl acetate 129.43
    transcutol 339.79
    n-heptanol 73.09
    ethylbenzene 119.58
    MIBK 155.31
    2-propoxyethanol 248.34
    tert-butanol 133.14
    MTBE 111.69
    2-butoxyethanol 144.03
    propionic acid 127.77
    o-xylene 171.62
    formic acid 59.11
    diethyl ether 169.47
    m-xylene 247.43
    p-xylene 139.29
    chlorobenzene 336.4
    dimethyl carbonate 115.6
    n-octane 2.78
    formamide 86.44
    cyclopentanone 435.0
    2-pentanone 196.2
    anisole 185.92
    cyclopentyl methyl ether 313.86
    gamma-butyrolactone 428.92
    1-methoxy-2-propanol 230.72
    pyridine 487.21
    3-pentanone 169.46
    furfural 400.59
    n-dodecane 2.58
    diethylene glycol 158.7
    diisopropyl ether 62.09
    tert-amyl alcohol 89.73
    acetylacetone 215.73
    n-hexadecane 3.23
    acetophenone 179.03
    methyl propionate 174.29
    isopentyl acetate 147.07
    trichloroethylene 632.45
    n-nonanol 52.47
    cyclohexanol 194.85
    benzyl alcohol 185.01
    2-ethylhexanol 73.27
    isooctanol 65.25
    dipropyl ether 77.39
    1,2-dichlorobenzene 274.36
    ethyl lactate 78.68
    propylene carbonate 241.17
    n-methylformamide 186.16
    2-pentanol 106.06
    n-pentane 14.26
    1-propoxy-2-propanol 168.61
    1-methoxy-2-propyl acetate 185.66
    2-(2-methoxypropoxy) propanol 123.09
    mesitylene 124.04
    ε-caprolactone 323.69
    p-cymene 63.51
    epichlorohydrin 520.94
    1,1,1-trichloroethane 288.89
    2-aminoethanol 77.22
    morpholine-4-carbaldehyde 390.6
    sulfolane 367.94
    2,2,4-trimethylpentane 8.89
    2-methyltetrahydrofuran 364.34
    n-hexyl acetate 141.45
    isooctane 7.99
    2-(2-butoxyethoxy)ethanol 156.2
    sec-butyl acetate 104.72
    tert-butyl acetate 154.99
    decalin 18.28
    glycerin 69.3
    diglyme 281.62
    acrylic acid 120.36
    isopropyl myristate 56.35
    n-butyric acid 198.47
    acetyl acetate 160.98
    di(2-ethylhexyl) phthalate 76.7
    ethyl propionate 121.29
    nitromethane 243.96
    1,2-diethoxyethane 139.68
    benzonitrile 257.39
    trioctyl phosphate 52.96
    1-bromopropane 210.6
    gamma-valerolactone 526.02
    n-decanol 36.41
    triethyl phosphate 68.29
    4-methyl-2-pentanol 80.59
    propionitrile 199.9
    vinylene carbonate 255.75
    1,1,2-trichlorotrifluoroethane 249.13
    DMS 145.54
    cumene 72.82
    2-octanol 45.07
    2-hexanone 124.88
    octyl acetate 72.01
    limonene 74.01
    1,2-dimethoxyethane 238.69
    ethyl orthosilicate 67.72
    tributyl phosphate 58.74
    diacetone alcohol 157.79
    N,N-dimethylaniline 123.29
    acrylonitrile 225.47
    aniline 293.02
    1,3-propanediol 131.81
    bromobenzene 377.8
    dibromomethane 387.73
    1,1,2,2-tetrachloroethane 484.46
    2-methyl-cyclohexyl acetate 112.52
    tetrabutyl urea 76.12
    diisobutyl methanol 45.29
    2-phenylethanol 174.97
    styrene 148.56
    dioctyl adipate 83.89
    dimethyl sulfate 158.56
    ethyl butyrate 104.55
    methyl lactate 104.26
    butyl lactate 101.31
    diethyl carbonate 81.26
    propanediol butyl ether 112.71
    triethyl orthoformate 90.04
    p-tert-butyltoluene 57.79
    methyl 4-tert-butylbenzoate 152.18
    morpholine 478.63
    tert-butylamine 84.9
    n-dodecanol 26.25
    dimethoxymethane 318.38
    ethylene carbonate 227.86
    cyrene 157.03
    2-ethoxyethyl acetate 190.86
    2-ethylhexyl acetate 123.28
    1,2,4-trichlorobenzene 312.43
    4-methylpyridine 488.04
    dibutyl ether 48.24
    2,6-dimethyl-4-heptanol 45.29
    DEF 196.72
    dimethyl isosorbide 221.56
    tetrachloroethylene 311.29
    eugenol 143.97
    triacetin 146.2
    span 80 110.23
    1,4-butanediol 58.3
    1,1-dichloroethane 307.17
    2-methyl-1-pentanol 106.28
    methyl formate 136.45
    2-methyl-1-butanol 135.0
    n-decane 4.92
    butyronitrile 206.68
    3,7-dimethyl-1-octanol 56.26
    1-chlorooctane 34.51
    1-chlorotetradecane 12.93
    n-nonane 3.86
    undecane 3.4
    tert-butylcyclohexane 13.46
    cyclooctane 11.26
    cyclopentanol 200.65
    tetrahydropyran 445.41
    tert-amyl methyl ether 90.76
    2,5,8-trioxanonane 180.44
    1-hexene 42.43
    2-isopropoxyethanol 114.06
    2,2,2-trifluoroethanol 80.03
    methyl butyrate 141.69

    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