Aframodial

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  • Identifiers

    CAS number
    71641-23-1

    Molecular formula
    C20H30O3

    SMILES
    C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C(\CC=O)/C=O)CO3)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 58.5%
    Amber 31.72%
    Dry 28.78%
    Sandalwood 28.12%
    Fresh 26.05%
    Oily 25.41%
    Aldehydic 25.11%
    Sweet 25.03%
    Floral 23.93%
    Nutty 23.78%

     

    Flavor
    Woody 42.23%
    Sweet 41.51%
    Floral 41.26%
    Spicy 35.83%
    Herbal 32.58%
    Spice 31.63%
    Fresh 28.38%
    Fruity 27.47%
    Violet 25.81%
    Minty 23.33%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    6.84 (neutral)

    Molecular weight
    318.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    405°C

    Flash point

    • 175.52 ˚C est.

  • Synonyms

    • Aframodial
    • (8S,E)-8,20-Epoxylabd-12-ene-15,16-dial
    • CHEMBL463904
    • SCHEMBL29452843
    • DTXSID501318380
    • 71641-23-1
    • (2E)-2-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
    • (2E)-2-{2-[(1R,2S,4aS,8aS)-5,5,8a-Trimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethylidene}butanedial
    • 71641-23-1

  • Applications

    Aframodial, CAS 71641-23-1, is an aldehyde-like fragrance-related compound primarily used in the perfumery industry as an odorant component and, in some formulations, may act as a fixative; it can also serve as a key intermediate in the synthesis of other fragrance compounds or in related industrial manufacturing processes; in cosmetics/personal care and in household cleaning products, it can be employed as a fragrance additive to impart or stabilize scent; it may also be evaluated as a raw material or additive in polymer, coating, or specialty chemical formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.54
    methanol 23.85
    isopropanol 20.12
    water 0.09
    ethyl acetate 66.48
    n-propanol 27.74
    acetone 59.17
    n-butanol 25.87
    acetonitrile 49.94
    DMF 61.28
    toluene 80.33
    isobutanol 17.55
    1,4-dioxane 93.58
    methyl acetate 48.45
    THF 190.8
    2-butanone 57.12
    n-pentanol 17.88
    sec-butanol 12.88
    n-hexane 0.8
    ethylene glycol 4.46
    NMP 75.13
    cyclohexane 3.05
    DMSO 39.26
    n-butyl acetate 43.28
    n-octanol 6.56
    chloroform 227.28
    n-propyl acetate 42.53
    acetic acid 47.35
    dichloromethane 166.54
    cyclohexanone 89.68
    propylene glycol 7.53
    isopropyl acetate 55.11
    DMAc 86.9
    2-ethoxyethanol 48.35
    isopentanol 22.86
    n-heptane 0.93
    ethyl formate 29.08
    1,2-dichloroethane 86.67
    n-hexanol 22.36
    2-methoxyethanol 67.65
    isobutyl acetate 36.65
    tetrachloromethane 17.63
    n-pentyl acetate 25.87
    transcutol 179.11
    n-heptanol 11.0
    ethylbenzene 22.32
    MIBK 48.53
    2-propoxyethanol 75.34
    tert-butanol 20.02
    MTBE 22.2
    2-butoxyethanol 39.06
    propionic acid 25.08
    o-xylene 31.86
    formic acid 17.77
    diethyl ether 36.82
    m-xylene 43.11
    p-xylene 27.29
    chlorobenzene 76.61
    dimethyl carbonate 35.41
    n-octane 0.33
    formamide 31.08
    cyclopentanone 112.23
    2-pentanone 57.69
    anisole 60.54
    cyclopentyl methyl ether 66.17
    gamma-butyrolactone 108.02
    1-methoxy-2-propanol 59.79
    pyridine 125.49
    3-pentanone 45.29
    furfural 116.66
    n-dodecane 0.35
    diethylene glycol 56.05
    diisopropyl ether 11.2
    tert-amyl alcohol 12.57
    acetylacetone 88.35
    n-hexadecane 0.44
    acetophenone 58.36
    methyl propionate 53.83
    isopentyl acetate 46.31
    trichloroethylene 212.95
    n-nonanol 8.16
    cyclohexanol 22.21
    benzyl alcohol 43.69
    2-ethylhexanol 13.95
    isooctanol 10.27
    dipropyl ether 18.9
    1,2-dichlorobenzene 64.61
    ethyl lactate 26.83
    propylene carbonate 62.8
    n-methylformamide 37.02
    2-pentanol 13.58
    n-pentane 1.05
    1-propoxy-2-propanol 48.83
    1-methoxy-2-propyl acetate 83.27
    2-(2-methoxypropoxy) propanol 44.36
    mesitylene 20.59
    ε-caprolactone 76.8
    p-cymene 13.8
    epichlorohydrin 164.93
    1,1,1-trichloroethane 78.35
    2-aminoethanol 14.64
    morpholine-4-carbaldehyde 95.41
    sulfolane 88.79
    2,2,4-trimethylpentane 0.93
    2-methyltetrahydrofuran 76.19
    n-hexyl acetate 29.08
    isooctane 1.07
    2-(2-butoxyethoxy)ethanol 54.09
    sec-butyl acetate 34.98
    tert-butyl acetate 54.43
    decalin 2.15
    glycerin 15.22
    diglyme 108.33
    acrylic acid 26.4
    isopropyl myristate 12.7
    n-butyric acid 47.51
    acetyl acetate 60.72
    di(2-ethylhexyl) phthalate 19.22
    ethyl propionate 38.51
    nitromethane 80.77
    1,2-diethoxyethane 48.76
    benzonitrile 60.54
    trioctyl phosphate 10.82
    1-bromopropane 37.45
    gamma-valerolactone 150.34
    n-decanol 5.76
    triethyl phosphate 22.93
    4-methyl-2-pentanol 13.16
    propionitrile 42.31
    vinylene carbonate 68.05
    1,1,2-trichlorotrifluoroethane 86.66
    DMS 42.55
    cumene 14.12
    2-octanol 5.18
    2-hexanone 37.9
    octyl acetate 15.25
    limonene 15.45
    1,2-dimethoxyethane 76.86
    ethyl orthosilicate 22.16
    tributyl phosphate 13.57
    diacetone alcohol 52.87
    N,N-dimethylaniline 34.8
    acrylonitrile 58.63
    aniline 60.19
    1,3-propanediol 28.6
    bromobenzene 85.27
    dibromomethane 89.77
    1,1,2,2-tetrachloroethane 136.14
    2-methyl-cyclohexyl acetate 37.04
    tetrabutyl urea 17.99
    diisobutyl methanol 10.07
    2-phenylethanol 51.05
    styrene 28.62
    dioctyl adipate 23.63
    dimethyl sulfate 45.55
    ethyl butyrate 37.42
    methyl lactate 31.29
    butyl lactate 26.28
    diethyl carbonate 29.85
    propanediol butyl ether 26.21
    triethyl orthoformate 31.06
    p-tert-butyltoluene 13.16
    methyl 4-tert-butylbenzoate 45.23
    morpholine 102.38
    tert-butylamine 11.26
    n-dodecanol 4.06
    dimethoxymethane 85.19
    ethylene carbonate 56.77
    cyrene 54.65
    2-ethoxyethyl acetate 57.47
    2-ethylhexyl acetate 35.61
    1,2,4-trichlorobenzene 83.44
    4-methylpyridine 110.99
    dibutyl ether 9.58
    2,6-dimethyl-4-heptanol 10.07
    DEF 50.89
    dimethyl isosorbide 89.82
    tetrachloroethylene 75.75
    eugenol 42.49
    triacetin 51.1
    span 80 29.31
    1,4-butanediol 11.91
    1,1-dichloroethane 80.58
    2-methyl-1-pentanol 16.39
    methyl formate 25.94
    2-methyl-1-butanol 17.17
    n-decane 0.64
    butyronitrile 41.45
    3,7-dimethyl-1-octanol 11.03
    1-chlorooctane 4.63
    1-chlorotetradecane 1.84
    n-nonane 0.46
    undecane 0.46
    tert-butylcyclohexane 1.74
    cyclooctane 1.11
    cyclopentanol 25.73
    tetrahydropyran 78.67
    tert-amyl methyl ether 17.05
    2,5,8-trioxanonane 73.22
    1-hexene 4.92
    2-isopropoxyethanol 37.27
    2,2,2-trifluoroethanol 22.95
    methyl butyrate 43.33

    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