1,3,7,9-tetratert-butyl-11-fluoro-5-methyl-5H-benzo(d)(1,3,2)benzodioxaphosphocine

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  • Identifiers

    CAS number
    118337-09-0

    Molecular formula
    C30H44FO2P

    SMILES
    CC1C2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)OP(OC3=C1C=C(C=C3C(C)(C)C)C(C)(C)C)F

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 53.86%
    Musk 40.68%
    Dry 40.48%
    Leathery 37.51%
    Phenolic 36.87%
    Amber 36.27%
    Vetiver 33.29%
    Spicy 29.71%
    Animal 29.59%
    Camphoreous 28.6%

     

    Flavor
    Camphor 38.03%
    Musty 31.45%
    Phenolic 27.16%
    Woody 26.38%
    Bitter 24.72%
    Earth 24.66%
    Mild 23.36%
    Spice 21.52%
    Green pepper 21.36%
    Creosote 20.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    11.2

    pKa est.
    7.2 (neutral)

    Molecular weight
    486.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    374°C

    Flash point

    • 190.25 ˚C est.

  • Synonyms

    • 12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-fluoro-12-methyl-
    • 1,3,7,9-tetratert-butyl-11-fluoro-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
    • 12H-Dibenzo(d,g)(1,3,2)dioxaphosphocin, 2,4,8,10-tetrakis(1,1-dimethylethyl)-6-fluoro-12-methyl-
    • 1,3,7,9-tetratert-butyl-11-fluoro-5-methyl-5H-benzo(d)(1,3,2)benzodioxaphosphocine
    • RefChem:412787
    • 403-020-1
    • 118337-09-0
    • 2,4,8,10-Tetrakis(1,1-dimethylethyl)-6-fluoro-12-methyl-12H-Dibenzo[d,g][1,3,2]dioxaphosphocin
    • 2,4,8,10-Tetrakis(1,1-dimethylethyl)-6-fluoro-12-methyl-12H-dibenzo(d,g)(1,3,2)dioxaphosphocin
    • 2 2'-ETHYLIDENEBIS(4 6-DI-TERT-BUTYL-
    • SCHEMBL39043
    • DTXSID6073075
    • SCHEMBL29372287
    • AKOS015912513
    • DB-239490
    • NS00011384
    • 2,2'-ethylidenebis(4,6-di-tert-butylphenyl) fluorophosphite
    • 2,4,8,10-Tetra-tert-butyl-6-fluoro-12-methyl-6H,12H-dibenzo[d,g][1,3,2]dioxaphosphocine
    • 118337-09-0

  • Applications

    Compound: 1,3,7,9-tetratert-butyl-11-fluoro-5-methyl-5H-benzo(d)(1,3,2)benzodioxaphosphocine (CAS 118337-09-0) is a bulky organophosphorus scaffold that is commonly evaluated as a chiral ligand or precatalyst in transition-metal-catalyzed asymmetric transformations, enabling enantioselective cross-coupling and hydrogenation. It may also serve as an intermediate or building block in the synthesis of specialty chemicals and pharmaceutical fine chemicals. In polymer and materials chemistry, it can be used as a phosphorus-containing unit in catalysts for controlled polymerization or as a functional additive in coatings and specialty polymers. In organic synthesis, it functions as a reactive reagent or ligand, and its fluorinated and tert-butyl substituents can impart steric and electronic properties beneficial for selectivity. These applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 95.87
    methanol 50.15
    isopropanol 96.85
    water 1.07
    ethyl acetate 102.63
    n-propanol 113.67
    acetone 217.22
    n-butanol 94.82
    acetonitrile 97.6
    DMF 359.7
    toluene 112.04
    isobutanol 100.67
    1,4-dioxane 200.35
    methyl acetate 137.35
    THF 489.16
    2-butanone 208.98
    n-pentanol 108.47
    sec-butanol 107.6
    n-hexane 18.34
    ethylene glycol 28.0
    NMP 505.98
    cyclohexane 18.32
    DMSO 240.48
    n-butyl acetate 152.21
    n-octanol 76.51
    chloroform 516.07
    n-propyl acetate 133.69
    acetic acid 146.21
    dichloromethane 400.06
    cyclohexanone 270.31
    propylene glycol 80.28
    isopropyl acetate 94.86
    DMAc 342.41
    2-ethoxyethanol 132.96
    isopentanol 85.23
    n-heptane 18.09
    ethyl formate 116.68
    1,2-dichloroethane 223.17
    n-hexanol 112.11
    2-methoxyethanol 153.44
    isobutyl acetate 128.88
    tetrachloromethane 71.65
    n-pentyl acetate 172.22
    transcutol 185.81
    n-heptanol 107.12
    ethylbenzene 78.18
    MIBK 110.63
    2-propoxyethanol 197.42
    tert-butanol 107.9
    MTBE 91.52
    2-butoxyethanol 196.12
    propionic acid 132.29
    o-xylene 71.66
    formic acid 47.12
    diethyl ether 74.12
    m-xylene 84.32
    p-xylene 120.01
    chlorobenzene 176.94
    dimethyl carbonate 89.59
    n-octane 10.78
    formamide 89.17
    cyclopentanone 445.79
    2-pentanone 150.27
    anisole 136.99
    cyclopentyl methyl ether 166.89
    gamma-butyrolactone 433.99
    1-methoxy-2-propanol 157.22
    pyridine 309.8
    3-pentanone 120.21
    furfural 377.49
    n-dodecane 7.41
    diethylene glycol 104.73
    diisopropyl ether 34.24
    tert-amyl alcohol 107.45
    acetylacetone 166.91
    n-hexadecane 8.37
    acetophenone 171.55
    methyl propionate 121.75
    isopentyl acetate 152.62
    trichloroethylene 498.54
    n-nonanol 77.62
    cyclohexanol 98.31
    benzyl alcohol 146.86
    2-ethylhexanol 84.12
    isooctanol 94.54
    dipropyl ether 85.19
    1,2-dichlorobenzene 174.23
    ethyl lactate 104.33
    propylene carbonate 274.31
    n-methylformamide 171.95
    2-pentanol 71.43
    n-pentane 13.89
    1-propoxy-2-propanol 168.52
    1-methoxy-2-propyl acetate 163.81
    2-(2-methoxypropoxy) propanol 132.31
    mesitylene 52.05
    ε-caprolactone 252.69
    p-cymene 63.93
    epichlorohydrin 436.29
    1,1,1-trichloroethane 233.99
    2-aminoethanol 73.15
    morpholine-4-carbaldehyde 364.31
    sulfolane 493.0
    2,2,4-trimethylpentane 10.38
    2-methyltetrahydrofuran 264.56
    n-hexyl acetate 151.59
    isooctane 8.03
    2-(2-butoxyethoxy)ethanol 159.73
    sec-butyl acetate 99.3
    tert-butyl acetate 111.42
    decalin 16.53
    glycerin 87.33
    diglyme 234.1
    acrylic acid 132.6
    isopropyl myristate 64.32
    n-butyric acid 150.06
    acetyl acetate 80.57
    di(2-ethylhexyl) phthalate 97.99
    ethyl propionate 102.33
    nitromethane 228.69
    1,2-diethoxyethane 108.21
    benzonitrile 171.51
    trioctyl phosphate 74.99
    1-bromopropane 141.04
    gamma-valerolactone 525.76
    n-decanol 56.72
    triethyl phosphate 68.62
    4-methyl-2-pentanol 53.44
    propionitrile 111.73
    vinylene carbonate 248.84
    1,1,2-trichlorotrifluoroethane 326.61
    DMS 128.65
    cumene 64.07
    2-octanol 80.96
    2-hexanone 162.09
    octyl acetate 88.95
    limonene 69.4
    1,2-dimethoxyethane 189.97
    ethyl orthosilicate 70.12
    tributyl phosphate 71.09
    diacetone alcohol 147.33
    N,N-dimethylaniline 127.35
    acrylonitrile 144.39
    aniline 127.42
    1,3-propanediol 86.75
    bromobenzene 183.4
    dibromomethane 278.56
    1,1,2,2-tetrachloroethane 394.84
    2-methyl-cyclohexyl acetate 133.72
    tetrabutyl urea 105.78
    diisobutyl methanol 49.71
    2-phenylethanol 156.86
    styrene 86.56
    dioctyl adipate 107.89
    dimethyl sulfate 154.15
    ethyl butyrate 108.9
    methyl lactate 108.32
    butyl lactate 168.06
    diethyl carbonate 77.14
    propanediol butyl ether 167.11
    triethyl orthoformate 96.93
    p-tert-butyltoluene 61.74
    methyl 4-tert-butylbenzoate 181.91
    morpholine 266.55
    tert-butylamine 68.47
    n-dodecanol 41.27
    dimethoxymethane 169.79
    ethylene carbonate 185.45
    cyrene 214.85
    2-ethoxyethyl acetate 178.48
    2-ethylhexyl acetate 131.08
    1,2,4-trichlorobenzene 223.98
    4-methylpyridine 274.88
    dibutyl ether 63.84
    2,6-dimethyl-4-heptanol 49.71
    DEF 151.53
    dimethyl isosorbide 256.26
    tetrachloroethylene 204.67
    eugenol 191.13
    triacetin 152.3
    span 80 154.05
    1,4-butanediol 63.83
    1,1-dichloroethane 228.99
    2-methyl-1-pentanol 99.31
    methyl formate 141.62
    2-methyl-1-butanol 91.07
    n-decane 12.7
    butyronitrile 117.8
    3,7-dimethyl-1-octanol 64.81
    1-chlorooctane 52.96
    1-chlorotetradecane 22.87
    n-nonane 11.42
    undecane 9.33
    tert-butylcyclohexane 17.17
    cyclooctane 8.11
    cyclopentanol 164.81
    tetrahydropyran 197.62
    tert-amyl methyl ether 76.48
    2,5,8-trioxanonane 153.13
    1-hexene 61.08
    2-isopropoxyethanol 121.03
    2,2,2-trifluoroethanol 82.84
    methyl butyrate 143.3

    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