Diacetyl benzoyl lathyrol

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  • Identifiers

    CAS number
    218916-52-0

    Molecular formula
    C31H38O7

    SMILES
    C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)OC(=O)C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 44.53%
    Woody 36.69%
    Herbal 28.93%
    Mint 28.91%
    Floral 28.39%
    Balsamic 27.77%
    Green 26.51%
    Fresh 26.33%
    Fruity 25.48%
    Spicy 23.11%

     

    Flavor
    Bitter 72.4%
    Odorless 23.19%
    Fruity 22.65%
    Powdery 20.96%
    Minty 19.92%
    Orange flower 19.89%
    Orange blossom 19.77%
    Broom 19.7%
    Sweet 19.66%
    Ripe apricot 19.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    4.8 (weak acid)

    Molecular weight
    522.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    499°C

    Flash point

    • 163.06 ˚C est.

  • Synonyms

    • Diacetyl benzoyl lathyrol
    • 8986760I2S
    • DTXSID40176293
    • UNII-8986760I2S
    • Gongjinhyang seol whitening intensive cream
    • RefChem:58693
    • DTXCID8098784
    • Gongjinhyang Seol Whitening Intensive
    • GONGJINHYANG SEOL WHITENING JINAEK PROGRAM
    • Euphorbia factor L3
    • 218916-52-0
    • 5,15-Diacetyl-3-benzoyllathyrol
    • [(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
    • MFCD09752801
    • CHEMBL552128
    • CHEBI:136008
    • 36008-92-1
    • HY-N0562
    • s9279
    • CS-6028
    • DB11260
    • NCGC00385054-01
    • AC-34587
    • 916E520
    • Q27270021
    • (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-4a,8-Bis(acetyloxy)-1,1,3,6-tetramethyl-9-methylidene-4-oxo-1a,4,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl benzoate
    • NCGC00385054-01_C31H38O7_4H-Cyclopenta[a]cyclopropa[f]cycloundecen-4-one, 4a,8-bis(acetyloxy)-7-(benzoyloxy)-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-1,1,3,6-tetramethyl-9-methylene-, (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-
    • 218916-52-0

  • Applications

    Diacetyl benzoyl lathyrol, CAS 218916-52-0, is primarily used as an organic synthesis intermediate to construct complex derivatives of the lathyrol-type diterpenoid; it may be considered a fragrance/cosmetics ingredient or precursor for fragrance formulations; it has potential as a building block for coatings and plastics/polymers, either as a precursor or as a specialty additive; it can serve as a platform for pharmaceutical research or the development of biologically active derivatives in academic and industrial R&D; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 52.63
    methanol 40.78
    isopropanol 37.8
    water 0.03
    ethyl acetate 61.13
    n-propanol 59.09
    acetone 94.98
    n-butanol 47.07
    acetonitrile 41.03
    DMF 128.76
    toluene 35.07
    isobutanol 42.07
    1,4-dioxane 103.84
    methyl acetate 71.1
    THF 225.51
    2-butanone 110.47
    n-pentanol 51.37
    sec-butanol 47.43
    n-hexane 1.43
    ethylene glycol 8.56
    NMP 249.48
    cyclohexane 1.68
    DMSO 103.43
    n-butyl acetate 40.2
    n-octanol 15.79
    chloroform 209.04
    n-propyl acetate 49.11
    acetic acid 139.16
    dichloromethane 154.22
    cyclohexanone 144.17
    propylene glycol 24.56
    isopropyl acetate 45.23
    DMAc 243.28
    2-ethoxyethanol 92.0
    isopentanol 39.01
    n-heptane 0.84
    ethyl formate 34.44
    1,2-dichloroethane 80.24
    n-hexanol 32.01
    2-methoxyethanol 95.68
    isobutyl acetate 38.03
    tetrachloromethane 16.49
    n-pentyl acetate 39.01
    transcutol 146.11
    n-heptanol 20.25
    ethylbenzene 20.78
    MIBK 49.18
    2-propoxyethanol 109.25
    tert-butanol 32.86
    MTBE 32.44
    2-butoxyethanol 68.98
    propionic acid 72.15
    o-xylene 19.74
    formic acid 33.33
    diethyl ether 36.43
    m-xylene 18.82
    p-xylene 25.74
    chlorobenzene 47.16
    dimethyl carbonate 46.16
    n-octane 0.45
    formamide 44.58
    cyclopentanone 179.6
    2-pentanone 78.38
    anisole 50.26
    cyclopentyl methyl ether 70.58
    gamma-butyrolactone 185.02
    1-methoxy-2-propanol 99.48
    pyridine 113.51
    3-pentanone 64.98
    furfural 113.04
    n-dodecane 0.45
    diethylene glycol 57.73
    diisopropyl ether 8.8
    tert-amyl alcohol 39.8
    acetylacetone 82.7
    n-hexadecane 0.53
    acetophenone 66.56
    methyl propionate 73.12
    isopentyl acetate 39.78
    trichloroethylene 212.55
    n-nonanol 16.41
    cyclohexanol 38.37
    benzyl alcohol 64.37
    2-ethylhexanol 17.85
    isooctanol 17.1
    dipropyl ether 19.19
    1,2-dichlorobenzene 45.46
    ethyl lactate 39.27
    propylene carbonate 84.8
    n-methylformamide 62.6
    2-pentanol 29.64
    n-pentane 1.24
    1-propoxy-2-propanol 68.45
    1-methoxy-2-propyl acetate 65.76
    2-(2-methoxypropoxy) propanol 61.26
    mesitylene 8.53
    ε-caprolactone 130.81
    p-cymene 9.04
    epichlorohydrin 217.2
    1,1,1-trichloroethane 74.59
    2-aminoethanol 30.1
    morpholine-4-carbaldehyde 189.76
    sulfolane 221.14
    2,2,4-trimethylpentane 1.15
    2-methyltetrahydrofuran 120.01
    n-hexyl acetate 45.55
    isooctane 0.61
    2-(2-butoxyethoxy)ethanol 74.99
    sec-butyl acetate 38.57
    tert-butyl acetate 42.18
    decalin 1.99
    glycerin 36.0
    diglyme 112.02
    acrylic acid 70.59
    isopropyl myristate 14.87
    n-butyric acid 83.06
    acetyl acetate 47.37
    di(2-ethylhexyl) phthalate 27.79
    ethyl propionate 44.15
    nitromethane 136.44
    1,2-diethoxyethane 44.31
    benzonitrile 46.49
    trioctyl phosphate 16.23
    1-bromopropane 46.59
    gamma-valerolactone 242.86
    n-decanol 10.51
    triethyl phosphate 22.86
    4-methyl-2-pentanol 18.33
    propionitrile 43.61
    vinylene carbonate 79.79
    1,1,2-trichlorotrifluoroethane 156.76
    DMS 42.35
    cumene 13.06
    2-octanol 11.49
    2-hexanone 68.14
    octyl acetate 23.06
    limonene 11.95
    1,2-dimethoxyethane 98.67
    ethyl orthosilicate 21.21
    tributyl phosphate 17.91
    diacetone alcohol 68.15
    N,N-dimethylaniline 37.17
    acrylonitrile 53.69
    aniline 49.99
    1,3-propanediol 43.93
    bromobenzene 50.39
    dibromomethane 94.52
    1,1,2,2-tetrachloroethane 153.38
    2-methyl-cyclohexyl acetate 38.92
    tetrabutyl urea 27.12
    diisobutyl methanol 8.78
    2-phenylethanol 53.77
    styrene 23.68
    dioctyl adipate 31.29
    dimethyl sulfate 76.12
    ethyl butyrate 32.45
    methyl lactate 57.87
    butyl lactate 41.97
    diethyl carbonate 23.88
    propanediol butyl ether 56.49
    triethyl orthoformate 27.57
    p-tert-butyltoluene 7.82
    methyl 4-tert-butylbenzoate 53.86
    morpholine 140.48
    tert-butylamine 12.39
    n-dodecanol 6.7
    dimethoxymethane 100.92
    ethylene carbonate 65.12
    cyrene 103.31
    2-ethoxyethyl acetate 64.17
    2-ethylhexyl acetate 31.59
    1,2,4-trichlorobenzene 73.08
    4-methylpyridine 98.06
    dibutyl ether 13.71
    2,6-dimethyl-4-heptanol 8.78
    DEF 85.86
    dimethyl isosorbide 95.43
    tetrachloroethylene 83.47
    eugenol 56.37
    triacetin 58.6
    span 80 51.83
    1,4-butanediol 27.01
    1,1-dichloroethane 79.2
    2-methyl-1-pentanol 46.36
    methyl formate 43.05
    2-methyl-1-butanol 45.99
    n-decane 0.87
    butyronitrile 39.49
    3,7-dimethyl-1-octanol 15.31
    1-chlorooctane 7.21
    1-chlorotetradecane 2.38
    n-nonane 0.67
    undecane 0.6
    tert-butylcyclohexane 1.58
    cyclooctane 0.59
    cyclopentanol 55.61
    tetrahydropyran 86.87
    tert-amyl methyl ether 31.68
    2,5,8-trioxanonane 75.48
    1-hexene 10.06
    2-isopropoxyethanol 71.4
    2,2,2-trifluoroethanol 39.81
    methyl butyrate 54.84

    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