Kericembrenolide A

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  • Identifiers

    CAS number
    104992-94-1

    Molecular formula
    C22H30O4

    SMILES
    C/C/1=C/CC/C(=C\[C@H](C/C(=C\[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C)OC(=O)C)/C

    Safety labels

  • Odor profile

    Fragrance
    Mint 54.04%
    Herbal 53.81%
    Sweet 52.53%
    Spicy 46.2%
    Floral 39.75%
    Woody 38.55%
    Tobacco 35.87%
    Green 35.16%
    Coumarinic 34.78%
    Hay 33.99%

     

    Flavor
    Minty 43.14%
    Spice 32.37%
    Mint 28.78%
    Bitter 26.59%
    Spicy 26.51%
    Sweet 25.19%
    Fruity 24.19%
    Herbal 23.37%
    Floral 21.19%
    Coumarin 20.93%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.05 (weak base)

    Molecular weight
    358.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    515°C

    Flash point

    • 195.92 ˚C est.

  • Synonyms

    • Kericembrenolide A
    • 104992-94-1
    • [(3aR,6Z,10Z,12S,14Z,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
    • ((3aR,6Z,10Z,12S,14Z,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca(b)furan-12-yl) acetate
    • RefChem:151117
    • (3aR-(3aR*,6E,10E,12S*,14E,15aS*))-12-(Acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-6,10,14-trimethyl-3-methylenecyclotetradeca(b)furan-2(3H)-one
    • Cyclotetradeca(b)furan-2(3H)-one, 12-(acetyloxy)-3a,4,5,8,9,12,13,15a-octahydro-6,10,14-trimethyl-3-methylene-, (3aR-(3aR*,6E,10E,12S*,14E,15aS*))-
    • 104992-94-1

  • Applications

    Kericembrenolide A (CAS 104992-94-1) is a specialty natural-product–type compound that may have several industrial applications. In perfumery and cosmetics, it can be evaluated as an odorant or fragrance ingredient. In organic synthesis, it is often used as an intermediate or chiral building block for routes to more complex structures. In materials-related sectors, it may serve as a precursor or functionalized scaffold for polymers, coatings, or inks. Its use is typically exploratory and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 251.51
    methanol 311.7
    isopropanol 171.76
    water 0.23
    ethyl acetate 215.23
    n-propanol 223.68
    acetone 258.25
    n-butanol 201.5
    acetonitrile 98.1
    DMF 382.91
    toluene 176.52
    isobutanol 163.1
    1,4-dioxane 573.71
    methyl acetate 161.04
    THF 953.47
    2-butanone 240.3
    n-pentanol 226.24
    sec-butanol 179.6
    n-hexane 5.98
    ethylene glycol 19.03
    NMP 427.37
    cyclohexane 11.91
    DMSO 289.21
    n-butyl acetate 158.16
    n-octanol 77.84
    chloroform 790.95
    n-propyl acetate 179.0
    acetic acid 284.72
    dichloromethane 604.93
    cyclohexanone 368.88
    propylene glycol 73.6
    isopropyl acetate 153.15
    DMAc 483.98
    2-ethoxyethanol 315.16
    isopentanol 181.78
    n-heptane 3.99
    ethyl formate 122.25
    1,2-dichloroethane 271.77
    n-hexanol 137.86
    2-methoxyethanol 370.85
    isobutyl acetate 155.63
    tetrachloromethane 47.29
    n-pentyl acetate 151.45
    transcutol 1051.75
    n-heptanol 90.06
    ethylbenzene 88.15
    MIBK 143.87
    2-propoxyethanol 323.99
    tert-butanol 165.33
    MTBE 118.08
    2-butoxyethanol 227.81
    propionic acid 154.0
    o-xylene 80.16
    formic acid 91.33
    diethyl ether 143.44
    m-xylene 107.4
    p-xylene 124.1
    chlorobenzene 201.53
    dimethyl carbonate 102.94
    n-octane 2.62
    formamide 126.69
    cyclopentanone 437.34
    2-pentanone 199.42
    anisole 197.55
    cyclopentyl methyl ether 259.63
    gamma-butyrolactone 436.41
    1-methoxy-2-propanol 345.22
    pyridine 388.89
    3-pentanone 146.45
    furfural 367.68
    n-dodecane 3.26
    diethylene glycol 215.67
    diisopropyl ether 39.38
    tert-amyl alcohol 151.39
    acetylacetone 253.64
    n-hexadecane 3.82
    acetophenone 198.95
    methyl propionate 169.18
    isopentyl acetate 166.63
    trichloroethylene 594.1
    n-nonanol 79.65
    cyclohexanol 172.51
    benzyl alcohol 223.88
    2-ethylhexanol 80.03
    isooctanol 75.63
    dipropyl ether 75.56
    1,2-dichlorobenzene 162.56
    ethyl lactate 108.98
    propylene carbonate 265.07
    n-methylformamide 157.54
    2-pentanol 127.2
    n-pentane 5.3
    1-propoxy-2-propanol 222.53
    1-methoxy-2-propyl acetate 217.89
    2-(2-methoxypropoxy) propanol 233.0
    mesitylene 55.87
    ε-caprolactone 340.6
    p-cymene 43.99
    epichlorohydrin 558.14
    1,1,1-trichloroethane 200.81
    2-aminoethanol 91.57
    morpholine-4-carbaldehyde 506.29
    sulfolane 435.29
    2,2,4-trimethylpentane 5.15
    2-methyltetrahydrofuran 440.66
    n-hexyl acetate 186.32
    isooctane 3.85
    2-(2-butoxyethoxy)ethanol 332.7
    sec-butyl acetate 133.56
    tert-butyl acetate 153.02
    decalin 11.17
    glycerin 99.56
    diglyme 516.44
    acrylic acid 126.2
    isopropyl myristate 74.28
    n-butyric acid 252.69
    acetyl acetate 164.71
    di(2-ethylhexyl) phthalate 105.76
    ethyl propionate 135.49
    nitromethane 314.18
    1,2-diethoxyethane 266.07
    benzonitrile 181.63
    trioctyl phosphate 62.78
    1-bromopropane 139.43
    gamma-valerolactone 637.74
    n-decanol 56.79
    triethyl phosphate 73.33
    4-methyl-2-pentanol 84.39
    propionitrile 111.6
    vinylene carbonate 250.84
    1,1,2-trichlorotrifluoroethane 335.36
    DMS 165.18
    cumene 61.61
    2-octanol 60.81
    2-hexanone 189.21
    octyl acetate 101.08
    limonene 53.25
    1,2-dimethoxyethane 434.93
    ethyl orthosilicate 74.3
    tributyl phosphate 74.61
    diacetone alcohol 194.59
    N,N-dimethylaniline 136.85
    acrylonitrile 124.85
    aniline 214.39
    1,3-propanediol 168.3
    bromobenzene 199.57
    dibromomethane 338.76
    1,1,2,2-tetrachloroethane 472.27
    2-methyl-cyclohexyl acetate 137.47
    tetrabutyl urea 98.89
    diisobutyl methanol 44.2
    2-phenylethanol 186.01
    styrene 106.94
    dioctyl adipate 127.64
    dimethyl sulfate 139.32
    ethyl butyrate 119.83
    methyl lactate 121.48
    butyl lactate 146.08
    diethyl carbonate 89.05
    propanediol butyl ether 229.04
    triethyl orthoformate 104.18
    p-tert-butyltoluene 39.64
    methyl 4-tert-butylbenzoate 170.19
    morpholine 644.7
    tert-butylamine 71.26
    n-dodecanol 41.15
    dimethoxymethane 345.75
    ethylene carbonate 216.05
    cyrene 247.47
    2-ethoxyethyl acetate 245.29
    2-ethylhexyl acetate 128.45
    1,2,4-trichlorobenzene 214.68
    4-methylpyridine 374.6
    dibutyl ether 82.36
    2,6-dimethyl-4-heptanol 44.2
    DEF 212.35
    dimethyl isosorbide 358.92
    tetrachloroethylene 266.81
    eugenol 203.11
    triacetin 219.85
    span 80 205.33
    1,4-butanediol 99.27
    1,1-dichloroethane 247.52
    2-methyl-1-pentanol 206.6
    methyl formate 123.85
    2-methyl-1-butanol 183.58
    n-decane 5.68
    butyronitrile 136.98
    3,7-dimethyl-1-octanol 79.42
    1-chlorooctane 37.63
    1-chlorotetradecane 15.57
    n-nonane 4.41
    undecane 4.11
    tert-butylcyclohexane 9.47
    cyclooctane 3.79
    cyclopentanol 196.01
    tetrahydropyran 419.13
    tert-amyl methyl ether 98.63
    2,5,8-trioxanonane 368.59
    1-hexene 45.56
    2-isopropoxyethanol 232.71
    2,2,2-trifluoroethanol 74.94
    methyl butyrate 182.7

    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