Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aR,4aS,7aS,7bR)-2,2a,4a,5,6,7,7a,7b-octahydro-6,6,7b-trimethyl-2a-((1-oxohexadecyl)oxy)-1H-cyclobut(e)inden-2-yl ester

Overview IFRA Request a quote

  • Identifiers

    CAS number
    139051-17-5

    Molecular formula
    C38H58O6

    SMILES
    CCCCCCCCCCCCCCCC(=O)O[C@]12C=C[C@@H]3CC(C[C@@H]3[C@]1(C[C@H]2OC(=O)C4=C(C=C(C=C4C)O)O)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 41.24%
    Woody 40.78%
    Balsamic 37.43%
    Waxy 28.54%
    Fresh 27.11%
    Floral 26.49%
    Spicy 26.35%
    Amber 25.93%
    Animal 25.17%
    Herbal 24.59%

     

    Flavor
    Bitter 39.41%
    Bland 34.46%
    Odorless 28.87%
    Mild 24.67%
    Woody 24.67%
    Herbal 21.28%
    Cedarleaf 21.19%
    Parsley 20.49%
    Lovage 20.02%
    Sandalwood 19.82%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    12.7

    pKa est.
    -1.83 (strong acid)

    Molecular weight
    610.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    742°C

    Flash point

    • 143.75 ˚C est.

  • Synonyms

    • 139051-17-5
    • Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aR,4aS,7aS,7bR)-2,2a,4a,5,6,7,7a,7b-octahydro-6,6,7b-trimethyl-2a-[(1-oxohexadecyl)oxy]-1H-cyclobut[e]inden-2-yl ester
    • Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aR,4aS,7aS,7bR)-2,2a,4a,5,6,7,7a,7b-octahydro-6,6,7b-trimethyl-2a-((1-oxohexadecyl)oxy)-1H-cyclobut(e)inden-2-yl ester
    • RefChem:326560
    • DTXSID601099537
    • 139051-17-5

  • Applications

    This compound, Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aR,4aS,7aS,7bR)-2,2a,4a,5,6,7,7a,7b-octahydro-6,6,7b-trimethyl-2a-((1-oxohexadecyl)oxy)-1H-cyclobut(e)inden-2-yl ester (CAS 139051-17-5), is typically used as an intermediate and specialty additive in fragrance and cosmetic formulations due to its bulky, lipophilic framework and benzoate functionality. Practical applications include use as an odorant and as a fragrance fixative, as a formulation intermediate in cosmetics/personal care, as a niche plasticizer or polymer additive in industrial manufacturing, and as a chiral building block for pharmaceutical synthesis; it may also serve as a specialized additive in coatings or inks, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 46.78
    methanol 29.19
    isopropanol 47.54
    water 0.09
    ethyl acetate 131.24
    n-propanol 74.39
    acetone 130.21
    n-butanol 66.12
    acetonitrile 39.07
    DMF 216.79
    toluene 81.15
    isobutanol 58.27
    1,4-dioxane 122.03
    methyl acetate 109.47
    THF 378.78
    2-butanone 163.22
    n-pentanol 52.63
    sec-butanol 68.16
    n-hexane 6.59
    ethylene glycol 8.51
    NMP 388.57
    cyclohexane 9.36
    DMSO 159.48
    n-butyl acetate 82.67
    n-octanol 28.8
    chloroform 379.51
    n-propyl acetate 79.11
    acetic acid 149.18
    dichloromethane 288.44
    cyclohexanone 260.71
    propylene glycol 27.27
    isopropyl acetate 95.88
    DMAc 343.27
    2-ethoxyethanol 80.82
    isopentanol 54.23
    n-heptane 4.49
    ethyl formate 71.26
    1,2-dichloroethane 169.17
    n-hexanol 45.39
    2-methoxyethanol 108.45
    isobutyl acetate 57.93
    tetrachloromethane 60.14
    n-pentyl acetate 97.44
    transcutol 169.54
    n-heptanol 33.92
    ethylbenzene 36.59
    MIBK 83.97
    2-propoxyethanol 114.65
    tert-butanol 47.06
    MTBE 63.05
    2-butoxyethanol 92.22
    propionic acid 110.84
    o-xylene 49.35
    formic acid 39.38
    diethyl ether 66.83
    m-xylene 48.97
    p-xylene 42.95
    chlorobenzene 111.91
    dimethyl carbonate 100.31
    n-octane 2.27
    formamide 55.63
    cyclopentanone 328.96
    2-pentanone 140.98
    anisole 64.05
    cyclopentyl methyl ether 151.09
    gamma-butyrolactone 364.25
    1-methoxy-2-propanol 125.85
    pyridine 164.46
    3-pentanone 132.55
    furfural 215.13
    n-dodecane 1.5
    diethylene glycol 54.6
    diisopropyl ether 22.93
    tert-amyl alcohol 61.03
    acetylacetone 167.98
    n-hexadecane 1.78
    acetophenone 87.35
    methyl propionate 144.25
    isopentyl acetate 76.01
    trichloroethylene 395.83
    n-nonanol 30.01
    cyclohexanol 80.94
    benzyl alcohol 65.13
    2-ethylhexanol 29.45
    isooctanol 29.19
    dipropyl ether 38.91
    1,2-dichlorobenzene 111.01
    ethyl lactate 59.5
    propylene carbonate 198.29
    n-methylformamide 105.95
    2-pentanol 54.1
    n-pentane 7.61
    1-propoxy-2-propanol 89.01
    1-methoxy-2-propyl acetate 120.37
    2-(2-methoxypropoxy) propanol 79.02
    mesitylene 23.95
    ε-caprolactone 264.2
    p-cymene 20.62
    epichlorohydrin 341.49
    1,1,1-trichloroethane 191.86
    2-aminoethanol 31.05
    morpholine-4-carbaldehyde 242.69
    sulfolane 427.06
    2,2,4-trimethylpentane 5.01
    2-methyltetrahydrofuran 202.55
    n-hexyl acetate 96.08
    isooctane 2.9
    2-(2-butoxyethoxy)ethanol 93.75
    sec-butyl acetate 65.48
    tert-butyl acetate 94.77
    decalin 6.2
    glycerin 42.1
    diglyme 147.64
    acrylic acid 102.24
    isopropyl myristate 30.67
    n-butyric acid 161.72
    acetyl acetate 103.27
    di(2-ethylhexyl) phthalate 42.95
    ethyl propionate 79.58
    nitromethane 196.29
    1,2-diethoxyethane 60.21
    benzonitrile 63.96
    trioctyl phosphate 31.42
    1-bromopropane 103.32
    gamma-valerolactone 387.63
    n-decanol 19.04
    triethyl phosphate 40.77
    4-methyl-2-pentanol 30.9
    propionitrile 56.38
    vinylene carbonate 184.04
    1,1,2-trichlorotrifluoroethane 258.62
    DMS 96.15
    cumene 22.84
    2-octanol 24.84
    2-hexanone 87.1
    octyl acetate 44.47
    limonene 29.08
    1,2-dimethoxyethane 102.32
    ethyl orthosilicate 37.81
    tributyl phosphate 34.86
    diacetone alcohol 108.86
    N,N-dimethylaniline 48.59
    acrylonitrile 71.12
    aniline 85.7
    1,3-propanediol 51.45
    bromobenzene 120.75
    dibromomethane 184.0
    1,1,2,2-tetrachloroethane 311.41
    2-methyl-cyclohexyl acetate 62.84
    tetrabutyl urea 47.48
    diisobutyl methanol 17.76
    2-phenylethanol 62.61
    styrene 41.26
    dioctyl adipate 51.03
    dimethyl sulfate 183.37
    ethyl butyrate 64.27
    methyl lactate 103.17
    butyl lactate 88.04
    diethyl carbonate 42.12
    propanediol butyl ether 74.45
    triethyl orthoformate 52.27
    p-tert-butyltoluene 19.44
    methyl 4-tert-butylbenzoate 99.95
    morpholine 182.65
    tert-butylamine 25.41
    n-dodecanol 12.44
    dimethoxymethane 145.64
    ethylene carbonate 156.31
    cyrene 104.72
    2-ethoxyethyl acetate 130.36
    2-ethylhexyl acetate 65.05
    1,2,4-trichlorobenzene 149.23
    4-methylpyridine 150.54
    dibutyl ether 28.62
    2,6-dimethyl-4-heptanol 17.76
    DEF 156.95
    dimethyl isosorbide 140.71
    tetrachloroethylene 192.92
    eugenol 81.24
    triacetin 122.48
    span 80 80.83
    1,4-butanediol 24.43
    1,1-dichloroethane 171.08
    2-methyl-1-pentanol 48.32
    methyl formate 80.8
    2-methyl-1-butanol 65.96
    n-decane 3.32
    butyronitrile 54.33
    3,7-dimethyl-1-octanol 26.49
    1-chlorooctane 19.63
    1-chlorotetradecane 6.2
    n-nonane 2.91
    undecane 2.11
    tert-butylcyclohexane 5.18
    cyclooctane 3.99
    cyclopentanol 99.3
    tetrahydropyran 153.52
    tert-amyl methyl ether 65.42
    2,5,8-trioxanonane 90.56
    1-hexene 26.39
    2-isopropoxyethanol 64.78
    2,2,2-trifluoroethanol 81.76
    methyl butyrate 99.13

    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