(4aR,5S,8aS)-4a,5,6,7,8a,9-Hexahydro-3,4a,5-trimethylnaphtho(2,3-b)furan-8(4H)-one

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  • Identifiers

    CAS number
    52061-43-5

    Molecular formula
    C15H20O2

    SMILES
    C[C@H]1CCC(=O)[C@@H]2[C@@]1(CC3=C(C2)OC=C3C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 53.07%
    Spicy 35.4%
    Tobacco 32.67%
    Earthy 31.73%
    Mint 31.62%
    Herbal 31.46%
    Animal 31.37%
    Dry 30.05%
    Amber 29.09%
    Cedar 28.33%

     

    Flavor
    Bitter 46.2%
    Minty 30.01%
    Earthy 28.15%
    Woody 26.69%
    Herbal 25.04%
    Musty 23.97%
    Camphor 23.85%
    Cedarleaf 23.1%
    Ripe apricot 22.71%
    Red fruit 22.21%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.33 (weak base)

    Molecular weight
    232.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    401°C

    Flash point

    • 164.73 ˚C est.

  • Synonyms

    • 52061-43-5
    • (4aR,5S,8aS)-4a,5,6,7,8a,9-Hexahydro-3,4a,5-trimethylnaphtho[2,3-b]furan-8(4H)-one
    • (4aR,5S,8aS)-4a,5,6,7,8a,9-Hexahydro-3,4a,5-trimethylnaphtho(2,3-b)furan-8(4H)-one
    • RefChem:209048
    • NSC317298
    • DTXSID401131678
    • NSC-317298
    • (4aR,5S,8aS)-3,4a,5-Trimethyl-4a,5,6,7,8a,9-hexahydronaphtho[2,3-b]furan-8(4H)-one
    • 52061-43-5

  • Applications

    (4aR,5S,8aS)-4a,5,6,7,8a,9-Hexahydro-3,4a,5-trimethylnaphtho(2,3-b)furan-8(4H)-one (CAS 52061-43-5) is a polycyclic lactone that can serve as a fragrance-related ingredient and a synthetic intermediate. In perfumery and cosmetics, it may be used as a fragrance ingredient or odorant, contributing woody or floral notes to formulations. In household products, it may function as a fragrance component for scented cleaners and air fresheners. In industrial manufacturing, it can be evaluated as a specialty chemical intermediate for the synthesis of more complex fragrance compounds or as a chiral building block in organic synthesis. In pharmaceuticals or agrochemicals, it may be explored as a chiral building block, with use contingent on regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 136.1
    methanol 185.83
    isopropanol 131.29
    water 1.59
    ethyl acetate 266.67
    n-propanol 139.82
    acetone 318.5
    n-butanol 130.93
    acetonitrile 146.14
    DMF 463.9
    toluene 415.08
    isobutanol 104.75
    1,4-dioxane 714.43
    methyl acetate 288.19
    THF 524.14
    2-butanone 303.21
    n-pentanol 50.88
    sec-butanol 64.36
    n-hexane 1.43
    ethylene glycol 36.21
    NMP 157.4
    cyclohexane 15.41
    DMSO 163.53
    n-butyl acetate 185.87
    n-octanol 31.33
    chloroform 1183.2
    n-propyl acetate 153.68
    acetic acid 119.37
    dichloromethane 882.5
    cyclohexanone 396.22
    propylene glycol 33.16
    isopropyl acetate 197.31
    DMAc 332.05
    2-ethoxyethanol 142.42
    isopentanol 123.3
    n-heptane 2.23
    ethyl formate 208.9
    1,2-dichloroethane 412.62
    n-hexanol 83.02
    2-methoxyethanol 293.89
    isobutyl acetate 136.78
    tetrachloromethane 112.21
    n-pentyl acetate 112.59
    transcutol 595.4
    n-heptanol 46.05
    ethylbenzene 127.89
    MIBK 145.51
    2-propoxyethanol 264.41
    tert-butanol 135.16
    MTBE 109.17
    2-butoxyethanol 139.22
    propionic acid 112.65
    o-xylene 180.51
    formic acid 66.46
    diethyl ether 115.93
    m-xylene 198.49
    p-xylene 210.04
    chlorobenzene 394.13
    dimethyl carbonate 143.42
    n-octane 1.78
    formamide 155.43
    cyclopentanone 408.65
    2-pentanone 196.98
    anisole 262.87
    cyclopentyl methyl ether 148.39
    gamma-butyrolactone 394.02
    1-methoxy-2-propanol 195.1
    pyridine 671.28
    3-pentanone 168.35
    furfural 487.25
    n-dodecane 2.46
    diethylene glycol 206.41
    diisopropyl ether 38.81
    tert-amyl alcohol 60.41
    acetylacetone 315.42
    n-hexadecane 3.11
    acetophenone 246.92
    methyl propionate 203.51
    isopentyl acetate 196.21
    trichloroethylene 943.69
    n-nonanol 34.57
    cyclohexanol 105.6
    benzyl alcohol 219.7
    2-ethylhexanol 48.95
    isooctanol 44.32
    dipropyl ether 42.63
    1,2-dichlorobenzene 315.41
    ethyl lactate 68.22
    propylene carbonate 239.28
    n-methylformamide 235.64
    2-pentanol 56.26
    n-pentane 3.0
    1-propoxy-2-propanol 133.77
    1-methoxy-2-propyl acetate 238.28
    2-(2-methoxypropoxy) propanol 135.52
    mesitylene 98.66
    ε-caprolactone 290.64
    p-cymene 57.59
    epichlorohydrin 531.37
    1,1,1-trichloroethane 381.49
    2-aminoethanol 72.27
    morpholine-4-carbaldehyde 426.75
    sulfolane 239.83
    2,2,4-trimethylpentane 3.56
    2-methyltetrahydrofuran 210.38
    n-hexyl acetate 120.06
    isooctane 3.9
    2-(2-butoxyethoxy)ethanol 176.36
    sec-butyl acetate 125.67
    tert-butyl acetate 162.0
    decalin 8.3
    glycerin 61.45
    diglyme 397.1
    acrylic acid 114.26
    isopropyl myristate 52.27
    n-butyric acid 191.55
    acetyl acetate 206.45
    di(2-ethylhexyl) phthalate 76.81
    ethyl propionate 132.03
    nitromethane 325.12
    1,2-diethoxyethane 185.16
    benzonitrile 345.36
    trioctyl phosphate 41.16
    1-bromopropane 138.53
    gamma-valerolactone 619.28
    n-decanol 26.6
    triethyl phosphate 64.66
    4-methyl-2-pentanol 52.26
    propionitrile 179.85
    vinylene carbonate 332.68
    1,1,2-trichlorotrifluoroethane 248.97
    DMS 197.4
    cumene 73.99
    2-octanol 27.81
    2-hexanone 115.74
    octyl acetate 61.16
    limonene 53.0
    1,2-dimethoxyethane 337.04
    ethyl orthosilicate 62.7
    tributyl phosphate 51.13
    diacetone alcohol 144.78
    N,N-dimethylaniline 139.81
    acrylonitrile 291.77
    aniline 341.94
    1,3-propanediol 146.71
    bromobenzene 421.85
    dibromomethane 435.48
    1,1,2,2-tetrachloroethane 629.46
    2-methyl-cyclohexyl acetate 109.5
    tetrabutyl urea 63.69
    diisobutyl methanol 37.48
    2-phenylethanol 209.58
    styrene 161.3
    dioctyl adipate 81.7
    dimethyl sulfate 156.09
    ethyl butyrate 116.1
    methyl lactate 89.85
    butyl lactate 84.35
    diethyl carbonate 101.55
    propanediol butyl ether 88.52
    triethyl orthoformate 87.18
    p-tert-butyltoluene 53.94
    methyl 4-tert-butylbenzoate 145.3
    morpholine 509.45
    tert-butylamine 69.8
    n-dodecanol 20.74
    dimethoxymethane 337.42
    ethylene carbonate 267.24
    cyrene 140.44
    2-ethoxyethyl acetate 222.3
    2-ethylhexyl acetate 144.17
    1,2,4-trichlorobenzene 345.79
    4-methylpyridine 616.59
    dibutyl ether 40.3
    2,6-dimethyl-4-heptanol 37.48
    DEF 178.9
    dimethyl isosorbide 228.77
    tetrachloroethylene 419.13
    eugenol 164.4
    triacetin 161.67
    span 80 95.22
    1,4-butanediol 43.48
    1,1-dichloroethane 389.73
    2-methyl-1-pentanol 62.28
    methyl formate 214.87
    2-methyl-1-butanol 80.16
    n-decane 3.75
    butyronitrile 160.84
    3,7-dimethyl-1-octanol 43.48
    1-chlorooctane 22.38
    1-chlorotetradecane 10.62
    n-nonane 2.81
    undecane 2.95
    tert-butylcyclohexane 7.11
    cyclooctane 4.21
    cyclopentanol 96.26
    tetrahydropyran 340.01
    tert-amyl methyl ether 59.66
    2,5,8-trioxanonane 246.55
    1-hexene 12.44
    2-isopropoxyethanol 109.85
    2,2,2-trifluoroethanol 77.29
    methyl butyrate 173.26

    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