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

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  • Identifiers

    CAS number
    139051-16-4

    Molecular formula
    C22H28O5

    SMILES
    CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@H]3[C@@]2(C=C[C@H]4[C@@]3(CC(C4)(C)C)C)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 42.03%
    Woody 38.75%
    Spicy 33.92%
    Balsamic 29.91%
    Dry 25.86%
    Fruity 25.62%
    Fresh 25.29%
    Amber 23.81%
    Phenolic 23.74%
    Sweet 21.71%

     

    Flavor
    Bitter 82.49%
    Odorless 25.29%
    Bland 24.66%
    Cedarleaf 22.33%
    Sweet-like 21.33%
    Ripe apricot 20.72%
    Parsley 20.46%
    Red fruit 20.43%
    Lovage 20.22%
    Heather 19.92%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.2 (neutral)

    Molecular weight
    372.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    621°C

    Flash point

    • 222.16 ˚C est.

  • Synonyms

    • DTXSID401100415
    • 139051-16-4
    • Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aR,4aS,7aS,7bR)-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7a-trimethyl-1H-cyclobut[e]inden-2-yl ester
    • 139051-16-4

  • Applications

    Benzoic acid, 2,4-dihydroxy-6-methyl-, (2R,2aR,4aS,7aS,7bR)-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7a-trimethyl-1H-cyclobut[e]inden-2-yl ester (CAS 139051-16-4) is commonly encountered as a fragrance-related compound with potential uses in perfumery and cosmetics, where it may act as an aroma component and, where permitted, as a fixative to extend scent. It is often evaluated as an intermediate in fragrance synthesis, enabling access to chiral odorants; in household products such as air fresheners and cleaners it may be used as a scent additive. It can also be explored as a specialty ingredient in coatings or inks and as a building block for further industrial synthesis within flavor/fragrance portfolios, with usage governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 57.53
    methanol 68.28
    isopropanol 38.76
    water 0.06
    ethyl acetate 59.29
    n-propanol 58.94
    acetone 76.14
    n-butanol 47.76
    acetonitrile 29.22
    DMF 231.26
    toluene 18.36
    isobutanol 34.56
    1,4-dioxane 67.26
    methyl acetate 50.19
    THF 324.49
    2-butanone 74.49
    n-pentanol 28.33
    sec-butanol 31.7
    n-hexane 0.76
    ethylene glycol 14.59
    NMP 165.25
    cyclohexane 0.89
    DMSO 217.13
    n-butyl acetate 34.54
    n-octanol 14.58
    chloroform 133.75
    n-propyl acetate 31.98
    acetic acid 86.19
    dichloromethane 85.46
    cyclohexanone 86.31
    propylene glycol 36.7
    isopropyl acetate 41.95
    DMAc 169.12
    2-ethoxyethanol 71.01
    isopentanol 33.89
    n-heptane 0.86
    ethyl formate 35.66
    1,2-dichloroethane 49.39
    n-hexanol 35.11
    2-methoxyethanol 154.94
    isobutyl acetate 22.24
    tetrachloromethane 9.38
    n-pentyl acetate 30.29
    transcutol 146.03
    n-heptanol 19.87
    ethylbenzene 6.66
    MIBK 45.05
    2-propoxyethanol 123.58
    tert-butanol 37.72
    MTBE 24.86
    2-butoxyethanol 59.58
    propionic acid 51.22
    o-xylene 9.12
    formic acid 46.08
    diethyl ether 31.3
    m-xylene 14.35
    p-xylene 7.61
    chlorobenzene 22.92
    dimethyl carbonate 52.64
    n-octane 0.33
    formamide 64.14
    cyclopentanone 158.04
    2-pentanone 72.53
    anisole 27.23
    cyclopentyl methyl ether 65.12
    gamma-butyrolactone 173.42
    1-methoxy-2-propanol 172.04
    pyridine 57.97
    3-pentanone 45.97
    furfural 111.01
    n-dodecane 0.27
    diethylene glycol 89.29
    diisopropyl ether 7.85
    tert-amyl alcohol 30.81
    acetylacetone 86.91
    n-hexadecane 0.32
    acetophenone 35.06
    methyl propionate 71.15
    isopentyl acetate 33.31
    trichloroethylene 129.81
    n-nonanol 14.62
    cyclohexanol 25.91
    benzyl alcohol 31.98
    2-ethylhexanol 15.74
    isooctanol 15.92
    dipropyl ether 16.91
    1,2-dichlorobenzene 23.43
    ethyl lactate 36.33
    propylene carbonate 71.02
    n-methylformamide 104.49
    2-pentanol 26.82
    n-pentane 1.05
    1-propoxy-2-propanol 76.52
    1-methoxy-2-propyl acetate 75.53
    2-(2-methoxypropoxy) propanol 52.47
    mesitylene 6.66
    ε-caprolactone 81.68
    p-cymene 6.22
    epichlorohydrin 194.29
    1,1,1-trichloroethane 39.26
    2-aminoethanol 43.53
    morpholine-4-carbaldehyde 142.92
    sulfolane 212.72
    2,2,4-trimethylpentane 0.84
    2-methyltetrahydrofuran 84.25
    n-hexyl acetate 37.78
    isooctane 0.81
    2-(2-butoxyethoxy)ethanol 70.19
    sec-butyl acetate 22.92
    tert-butyl acetate 47.56
    decalin 0.79
    glycerin 70.44
    diglyme 107.76
    acrylic acid 52.45
    isopropyl myristate 10.92
    n-butyric acid 71.29
    acetyl acetate 37.54
    di(2-ethylhexyl) phthalate 17.5
    ethyl propionate 34.43
    nitromethane 149.27
    1,2-diethoxyethane 30.6
    benzonitrile 26.48
    trioctyl phosphate 13.13
    1-bromopropane 24.71
    gamma-valerolactone 204.01
    n-decanol 9.14
    triethyl phosphate 15.95
    4-methyl-2-pentanol 18.83
    propionitrile 33.5
    vinylene carbonate 65.33
    1,1,2-trichlorotrifluoroethane 148.66
    DMS 38.36
    cumene 5.24
    2-octanol 10.35
    2-hexanone 33.3
    octyl acetate 16.49
    limonene 8.35
    1,2-dimethoxyethane 83.42
    ethyl orthosilicate 14.63
    tributyl phosphate 13.53
    diacetone alcohol 81.3
    N,N-dimethylaniline 18.68
    acrylonitrile 47.38
    aniline 35.0
    1,3-propanediol 65.19
    bromobenzene 20.54
    dibromomethane 48.02
    1,1,2,2-tetrachloroethane 100.83
    2-methyl-cyclohexyl acetate 25.41
    tetrabutyl urea 18.62
    diisobutyl methanol 9.25
    2-phenylethanol 39.67
    styrene 7.44
    dioctyl adipate 20.0
    dimethyl sulfate 97.98
    ethyl butyrate 26.06
    methyl lactate 76.74
    butyl lactate 37.98
    diethyl carbonate 17.15
    propanediol butyl ether 55.4
    triethyl orthoformate 21.08
    p-tert-butyltoluene 6.44
    methyl 4-tert-butylbenzoate 42.82
    morpholine 111.66
    tert-butylamine 13.7
    n-dodecanol 5.5
    dimethoxymethane 182.41
    ethylene carbonate 52.69
    cyrene 62.64
    2-ethoxyethyl acetate 51.65
    2-ethylhexyl acetate 23.85
    1,2,4-trichlorobenzene 34.1
    4-methylpyridine 54.7
    dibutyl ether 9.03
    2,6-dimethyl-4-heptanol 9.25
    DEF 68.84
    dimethyl isosorbide 92.23
    tetrachloroethylene 50.62
    eugenol 43.93
    triacetin 43.93
    span 80 43.59
    1,4-butanediol 22.02
    1,1-dichloroethane 48.31
    2-methyl-1-pentanol 22.12
    methyl formate 72.54
    2-methyl-1-butanol 32.14
    n-decane 0.58
    butyronitrile 32.07
    3,7-dimethyl-1-octanol 13.81
    1-chlorooctane 4.87
    1-chlorotetradecane 1.43
    n-nonane 0.49
    undecane 0.38
    tert-butylcyclohexane 0.84
    cyclooctane 0.47
    cyclopentanol 43.49
    tetrahydropyran 55.48
    tert-amyl methyl ether 23.01
    2,5,8-trioxanonane 69.78
    1-hexene 4.23
    2-isopropoxyethanol 48.09
    2,2,2-trifluoroethanol 35.43
    methyl butyrate 40.6

    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