Naphtho(2,3-b)furan-2(3H)-one, 3a,4,4a,8a,9,9a-hexahydro-3,5,8a-trimethyl-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-

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  • Identifiers

    CAS number
    71013-34-8

    Molecular formula
    C15H20O2

    SMILES
    C[C@H]1[C@H]2C[C@H]3C(=CC=C[C@@]3(C[C@H]2OC1=O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 56.73%
    Spicy 54.56%
    Sweet 38.9%
    Fruity 35.6%
    Herbal 32.86%
    Coconut 31.84%
    Tobacco 31.18%
    Green 29.81%
    Coumarinic 29.2%
    Fresh 28.24%

     

    Flavor
    Bitter 57.59%
    Minty 32.2%
    Herbal 25.77%
    Fresh 24.04%
    Spice 23.53%
    Cedarleaf 21.78%
    Mint 21.46%
    Lovage 21.1%
    Spicy 21.01%
    Basil 20.75%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.66 (neutral)

    Molecular weight
    232.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    405°C

    Flash point

    • 165.17 ˚C est.

  • Synonyms

    • Anthemidin
    • 71013-34-8
    • Naphtho(2,3-b)furan-2(3H)-one, 3a,4,4a,8a,9,9a-hexahydro-3,5,8a-trimethyl-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-
    • DTXSID30221246
    • (3S,3aR,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
    • (3S,3aR,4aS,8aS,9aR)-3,5,8a-trimethyl-3,3a,4,4a,9,9a-hexahydrobenzo(f)(1)benzofuran-2-one
    • RefChem:164724
    • DTXCID30143737
    • SCHEMBL30613095
    • SCHEMBL30613097
    • (3S,3aR,4aS,8aS,9aR)-3,5,8a-Trimethyl-3a,4,4a,8a,9,9a-hexahydronaphtho[2,3-b]furan-2(3H)-one
    • 71013-34-8

  • Applications

    Naphtho(2,3-b)furan-2(3H)-one, 3a,4,4a,8a,9,9a-hexahydro-3,5,8a-trimethyl-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))- (CAS 71013-34-8) is a polycyclic lactone that is used as an intermediate in pharmaceutical and agrochemical synthesis; it can also serve as a chiral building block in asymmetric synthesis; it is often evaluated for fragrance and flavor research; and it may act as a precursor for polymer and materials chemistry, including coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 93.65
    methanol 119.11
    isopropanol 75.79
    water 0.87
    ethyl acetate 211.14
    n-propanol 101.72
    acetone 211.5
    n-butanol 98.5
    acetonitrile 150.72
    DMF 293.83
    toluene 446.07
    isobutanol 77.9
    1,4-dioxane 522.87
    methyl acetate 208.72
    THF 577.52
    2-butanone 224.37
    n-pentanol 53.2
    sec-butanol 53.89
    n-hexane 3.98
    ethylene glycol 20.31
    NMP 278.64
    cyclohexane 27.59
    DMSO 150.73
    n-butyl acetate 156.22
    n-octanol 37.53
    chloroform 1087.55
    n-propyl acetate 125.48
    acetic acid 119.26
    dichloromethane 762.34
    cyclohexanone 375.2
    propylene glycol 25.74
    isopropyl acetate 152.2
    DMAc 259.16
    2-ethoxyethanol 106.36
    isopentanol 101.74
    n-heptane 4.92
    ethyl formate 126.37
    1,2-dichloroethane 367.57
    n-hexanol 92.19
    2-methoxyethanol 181.51
    isobutyl acetate 107.99
    tetrachloromethane 102.54
    n-pentyl acetate 105.91
    transcutol 665.39
    n-heptanol 49.18
    ethylbenzene 118.02
    MIBK 134.66
    2-propoxyethanol 194.19
    tert-butanol 85.69
    MTBE 95.05
    2-butoxyethanol 116.68
    propionic acid 101.97
    o-xylene 173.25
    formic acid 54.11
    diethyl ether 129.6
    m-xylene 242.42
    p-xylene 160.37
    chlorobenzene 375.45
    dimethyl carbonate 120.33
    n-octane 2.53
    formamide 100.97
    cyclopentanone 383.73
    2-pentanone 173.54
    anisole 207.11
    cyclopentyl methyl ether 222.23
    gamma-butyrolactone 412.24
    1-methoxy-2-propanol 145.3
    pyridine 501.04
    3-pentanone 160.52
    furfural 383.09
    n-dodecane 3.37
    diethylene glycol 146.3
    diisopropyl ether 51.59
    tert-amyl alcohol 57.94
    acetylacetone 228.72
    n-hexadecane 4.13
    acetophenone 200.49
    methyl propionate 171.57
    isopentyl acetate 161.17
    trichloroethylene 861.32
    n-nonanol 39.99
    cyclohexanol 120.43
    benzyl alcohol 152.79
    2-ethylhexanol 58.96
    isooctanol 46.46
    dipropyl ether 57.66
    1,2-dichlorobenzene 298.33
    ethyl lactate 67.66
    propylene carbonate 233.33
    n-methylformamide 148.8
    2-pentanol 57.71
    n-pentane 7.35
    1-propoxy-2-propanol 117.98
    1-methoxy-2-propyl acetate 204.29
    2-(2-methoxypropoxy) propanol 143.79
    mesitylene 120.2
    ε-caprolactone 305.21
    p-cymene 62.85
    epichlorohydrin 490.72
    1,1,1-trichloroethane 329.02
    2-aminoethanol 46.57
    morpholine-4-carbaldehyde 382.3
    sulfolane 292.7
    2,2,4-trimethylpentane 6.69
    2-methyltetrahydrofuran 295.1
    n-hexyl acetate 136.31
    isooctane 6.9
    2-(2-butoxyethoxy)ethanol 184.21
    sec-butyl acetate 108.18
    tert-butyl acetate 145.3
    decalin 15.79
    glycerin 54.17
    diglyme 336.62
    acrylic acid 106.3
    isopropyl myristate 58.0
    n-butyric acid 151.05
    acetyl acetate 176.85
    di(2-ethylhexyl) phthalate 78.39
    ethyl propionate 111.74
    nitromethane 234.37
    1,2-diethoxyethane 180.14
    benzonitrile 273.78
    trioctyl phosphate 48.44
    1-bromopropane 174.51
    gamma-valerolactone 466.48
    n-decanol 30.18
    triethyl phosphate 69.59
    4-methyl-2-pentanol 54.79
    propionitrile 154.4
    vinylene carbonate 272.8
    1,1,2-trichlorotrifluoroethane 229.72
    DMS 178.68
    cumene 77.83
    2-octanol 29.46
    2-hexanone 117.39
    octyl acetate 69.87
    limonene 67.93
    1,2-dimethoxyethane 206.02
    ethyl orthosilicate 67.37
    tributyl phosphate 60.23
    diacetone alcohol 124.8
    N,N-dimethylaniline 126.06
    acrylonitrile 209.47
    aniline 297.54
    1,3-propanediol 85.52
    bromobenzene 427.93
    dibromomethane 454.65
    1,1,2,2-tetrachloroethane 579.6
    2-methyl-cyclohexyl acetate 115.3
    tetrabutyl urea 71.59
    diisobutyl methanol 41.17
    2-phenylethanol 168.46
    styrene 153.95
    dioctyl adipate 89.69
    dimethyl sulfate 145.66
    ethyl butyrate 111.31
    methyl lactate 85.08
    butyl lactate 89.56
    diethyl carbonate 92.26
    propanediol butyl ether 98.55
    triethyl orthoformate 87.38
    p-tert-butyltoluene 58.72
    methyl 4-tert-butylbenzoate 142.02
    morpholine 428.02
    tert-butylamine 57.91
    n-dodecanol 23.87
    dimethoxymethane 244.05
    ethylene carbonate 224.74
    cyrene 144.22
    2-ethoxyethyl acetate 192.14
    2-ethylhexyl acetate 130.74
    1,2,4-trichlorobenzene 340.94
    4-methylpyridine 488.84
    dibutyl ether 49.83
    2,6-dimethyl-4-heptanol 41.17
    DEF 177.53
    dimethyl isosorbide 251.59
    tetrachloroethylene 371.53
    eugenol 142.69
    triacetin 171.4
    span 80 109.58
    1,4-butanediol 30.01
    1,1-dichloroethane 356.94
    2-methyl-1-pentanol 66.48
    methyl formate 128.84
    2-methyl-1-butanol 76.49
    n-decane 5.15
    butyronitrile 147.6
    3,7-dimethyl-1-octanol 51.25
    1-chlorooctane 28.86
    1-chlorotetradecane 13.57
    n-nonane 3.98
    undecane 4.02
    tert-butylcyclohexane 11.67
    cyclooctane 9.29
    cyclopentanol 110.06
    tetrahydropyran 376.63
    tert-amyl methyl ether 64.69
    2,5,8-trioxanonane 232.16
    1-hexene 23.29
    2-isopropoxyethanol 87.77
    2,2,2-trifluoroethanol 65.12
    methyl butyrate 131.98

    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