Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate

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  • Identifiers

    CAS number
    31685-80-0

    Molecular formula
    C21H30O4

    SMILES
    C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Woody 65.07%
    Fruity 42.33%
    Green 37.91%
    Amber 33.52%
    Sweet 33.51%
    Cedar 30.88%
    Dry 30.87%
    Fresh 27.56%
    Spicy 27.44%
    Floral 26.85%

     

    Flavor
    Bitter 42.55%
    Herbal 29.17%
    Woody 23.42%
    Cedarleaf 21.61%
    Ripe apricot 21.6%
    Lovage 21.53%
    Red fruit 21.19%
    Outdoor 20.98%
    Parsley 20.81%
    Heather 20.51%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    6.77 (neutral)

    Molecular weight
    346.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    451°C

    Melting point expt.

    • 83 - 84 °C

    Flash point

    • 188.32 ˚C est.

  • Synonyms

    • Pinusolide
    • 31685-80-0
    • 6HV7MVZ4Y7
    • methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
    • methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(2-(5-oxo-2H-furan-4-yl)ethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
    • Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
    • Methyl (1S,4aR,5S,8aR)-5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
    • RefChem:925611
    • methyl 1,4a-dimethyl-6-methylidene-5-(2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl)-decahydronaphthalene-1-carboxylate
    • 1-Naphthalenecarboxylic acid, 5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-, methyl ester, (1S-(1alpha,4aalpha,5alpha,8abeta))-
    • 1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1alpha,4aalpha,5alpha,8abeta)]-
    • CHEMBL425068
    • orb1685083
    • SCHEMBL29400481
    • CHEBI:69237
    • DTXSID90953637
    • GLXC-17456
    • HY-N3055
    • AKOS032948704
    • FS-9749
    • DA-76905
    • CS-0023104
    • Q27137577
    • 1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, (1S,4aR,5S,8aR)-
    • 1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1,4a,5,8a)]-; Labda-8(20),13-diene-16,19-dioic acid, 15-hydroxy-, -lactone, methyl ester
    • Methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalene-1-carboxylate
    • Methyl 1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalene-1-carboxylate
    • 31685-80-0

  • Applications

    Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate, CAS 31685-80-0, is primarily used as a fragrance intermediate and odorant precursor in perfumery and fragrance chemistry. It is commonly used in cosmetics and personal care formulations as a fragrance ingredient, contributing to complex scent profiles. In household products, it can serve as an aroma additive in cleaners and detergents, subject to regulatory limits. In industrial manufacturing, it acts as a specialty intermediate and chiral building block for the synthesis of fine chemicals, including fragrance-related materials and related intermediates.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 83.08
    methanol 78.64
    isopropanol 86.74
    water 0.09
    ethyl acetate 163.57
    n-propanol 118.71
    acetone 147.83
    n-butanol 112.57
    acetonitrile 90.01
    DMF 358.97
    toluene 267.05
    isobutanol 78.54
    1,4-dioxane 290.91
    methyl acetate 105.68
    THF 623.97
    2-butanone 152.47
    n-pentanol 55.31
    sec-butanol 72.68
    n-hexane 1.81
    ethylene glycol 11.83
    NMP 244.13
    cyclohexane 8.51
    DMSO 160.16
    n-butyl acetate 74.04
    n-octanol 11.49
    chloroform 831.21
    n-propyl acetate 70.92
    acetic acid 121.64
    dichloromethane 588.06
    cyclohexanone 269.05
    propylene glycol 22.46
    isopropyl acetate 127.05
    DMAc 258.32
    2-ethoxyethanol 121.87
    isopentanol 89.94
    n-heptane 1.09
    ethyl formate 74.91
    1,2-dichloroethane 302.91
    n-hexanol 54.61
    2-methoxyethanol 219.22
    isobutyl acetate 49.4
    tetrachloromethane 62.59
    n-pentyl acetate 49.27
    transcutol 315.69
    n-heptanol 23.5
    ethylbenzene 53.55
    MIBK 109.8
    2-propoxyethanol 181.59
    tert-butanol 79.23
    MTBE 70.53
    2-butoxyethanol 88.5
    propionic acid 77.31
    o-xylene 93.59
    formic acid 54.04
    diethyl ether 112.08
    m-xylene 126.53
    p-xylene 53.65
    chlorobenzene 233.19
    dimethyl carbonate 107.91
    n-octane 0.39
    formamide 103.02
    cyclopentanone 337.97
    2-pentanone 167.62
    anisole 150.85
    cyclopentyl methyl ether 193.49
    gamma-butyrolactone 314.18
    1-methoxy-2-propanol 218.73
    pyridine 402.42
    3-pentanone 120.57
    furfural 338.18
    n-dodecane 0.32
    diethylene glycol 114.65
    diisopropyl ether 26.68
    tert-amyl alcohol 57.36
    acetylacetone 214.27
    n-hexadecane 0.41
    acetophenone 132.06
    methyl propionate 149.31
    isopentyl acetate 80.09
    trichloroethylene 727.88
    n-nonanol 13.54
    cyclohexanol 101.86
    benzyl alcohol 134.53
    2-ethylhexanol 24.71
    isooctanol 21.37
    dipropyl ether 30.57
    1,2-dichlorobenzene 193.45
    ethyl lactate 50.76
    propylene carbonate 155.87
    n-methylformamide 156.65
    2-pentanol 63.89
    n-pentane 3.56
    1-propoxy-2-propanol 106.97
    1-methoxy-2-propyl acetate 153.02
    2-(2-methoxypropoxy) propanol 84.78
    mesitylene 49.78
    ε-caprolactone 212.85
    p-cymene 21.44
    epichlorohydrin 501.4
    1,1,1-trichloroethane 227.0
    2-aminoethanol 45.39
    morpholine-4-carbaldehyde 315.9
    sulfolane 281.25
    2,2,4-trimethylpentane 2.22
    2-methyltetrahydrofuran 228.6
    n-hexyl acetate 49.49
    isooctane 1.97
    2-(2-butoxyethoxy)ethanol 111.52
    sec-butyl acetate 60.43
    tert-butyl acetate 118.78
    decalin 3.52
    glycerin 52.94
    diglyme 238.36
    acrylic acid 82.98
    isopropyl myristate 17.8
    n-butyric acid 154.19
    acetyl acetate 124.28
    di(2-ethylhexyl) phthalate 37.52
    ethyl propionate 77.16
    nitromethane 235.32
    1,2-diethoxyethane 77.66
    benzonitrile 153.67
    trioctyl phosphate 18.33
    1-bromopropane 133.04
    gamma-valerolactone 456.59
    n-decanol 8.77
    triethyl phosphate 35.76
    4-methyl-2-pentanol 40.86
    propionitrile 115.86
    vinylene carbonate 169.33
    1,1,2-trichlorotrifluoroethane 278.05
    DMS 81.7
    cumene 26.49
    2-octanol 10.81
    2-hexanone 65.56
    octyl acetate 23.76
    limonene 24.14
    1,2-dimethoxyethane 184.95
    ethyl orthosilicate 33.98
    tributyl phosphate 21.46
    diacetone alcohol 130.15
    N,N-dimethylaniline 74.73
    acrylonitrile 167.25
    aniline 276.3
    1,3-propanediol 97.28
    bromobenzene 248.75
    dibromomethane 321.3
    1,1,2,2-tetrachloroethane 522.2
    2-methyl-cyclohexyl acetate 57.79
    tetrabutyl urea 30.14
    diisobutyl methanol 16.79
    2-phenylethanol 118.06
    styrene 75.88
    dioctyl adipate 38.91
    dimethyl sulfate 148.04
    ethyl butyrate 61.83
    methyl lactate 94.95
    butyl lactate 51.11
    diethyl carbonate 45.41
    propanediol butyl ether 49.19
    triethyl orthoformate 48.87
    p-tert-butyltoluene 20.66
    methyl 4-tert-butylbenzoate 95.85
    morpholine 380.57
    tert-butylamine 39.94
    n-dodecanol 5.72
    dimethoxymethane 312.07
    ethylene carbonate 140.18
    cyrene 113.19
    2-ethoxyethyl acetate 105.04
    2-ethylhexyl acetate 54.31
    1,2,4-trichlorobenzene 233.89
    4-methylpyridine 383.38
    dibutyl ether 14.17
    2,6-dimethyl-4-heptanol 16.79
    DEF 159.86
    dimethyl isosorbide 168.6
    tetrachloroethylene 288.37
    eugenol 96.75
    triacetin 81.6
    span 80 61.19
    1,4-butanediol 29.45
    1,1-dichloroethane 262.35
    2-methyl-1-pentanol 47.85
    methyl formate 97.76
    2-methyl-1-butanol 76.08
    n-decane 0.69
    butyronitrile 115.57
    3,7-dimethyl-1-octanol 17.35
    1-chlorooctane 7.22
    1-chlorotetradecane 2.22
    n-nonane 0.53
    undecane 0.45
    tert-butylcyclohexane 2.64
    cyclooctane 2.42
    cyclopentanol 106.78
    tetrahydropyran 269.49
    tert-amyl methyl ether 53.03
    2,5,8-trioxanonane 151.06
    1-hexene 12.51
    2-isopropoxyethanol 79.17
    2,2,2-trifluoroethanol 65.89
    methyl butyrate 92.22

    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