Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, (2S,7aR,7bS)-3-formyl-2,5,6,7,7a,7b-hexahydro-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester

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  • Identifiers

    CAS number
    119516-61-9

    Molecular formula
    C24H28O5

    SMILES
    CC1=CC(=CC(=C1C(=O)O[C@H]2C[C@@]3(C2=C(C=C4[C@H]3CC(C4)(C)C)C=O)C)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Woody 44.26%
    Odorless 34.96%
    Sweet 29.85%
    Dry 29.74%
    Fresh 29.08%
    Amber 28.37%
    Powdery 28.3%
    Musk 26.95%
    Fruity 26.49%
    Spicy 26.02%

     

    Flavor
    Bitter 87.7%
    Odorless 24.39%
    Bland 22.58%
    Cedarleaf 20.64%
    Parsley 20.29%
    Lovage 19.72%
    Ripe apricot 19.48%
    Heather 19.45%
    Red fruit 19.38%
    Sweet-like 19.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.76 (neutral)

    Molecular weight
    396.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    688°C

    Flash point

    • 203.03 ˚C est.

  • Synonyms

    • DTXSID101101369
    • 119516-61-9
    • Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, (2S,7aR,7bS)-3-formyl-2,5,6,7,7a,7b-hexahydro-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
    • 119516-61-9

  • Applications

    Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, (2S,7aR,7bS)-3-formyl-2,5,6,7,7a,7b-hexahydro-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester (CAS 119516-61-9) is a complex bicyclic ester that is typically encountered as a fragrance ingredient or odorant and as a fixative in perfumery. It may be used in cosmetics and personal care formulations as a fragrance component or scent stabilizer. In household cleaning products, it can serve as a fragrance additive to impart or stabilize aroma. In industrial manufacturing, it is often evaluated as an organic synthesis intermediate for building more elaborate molecules. In polymers or plastics, it may function as a specialty additive or a building block for advanced material formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.91
    methanol 11.52
    isopropanol 12.58
    water 0.01
    ethyl acetate 31.49
    n-propanol 18.48
    acetone 44.03
    n-butanol 18.01
    acetonitrile 23.17
    DMF 93.0
    toluene 13.97
    isobutanol 14.19
    1,4-dioxane 31.17
    methyl acetate 31.31
    THF 110.48
    2-butanone 48.96
    n-pentanol 13.48
    sec-butanol 13.09
    n-hexane 0.39
    ethylene glycol 4.02
    NMP 98.97
    cyclohexane 0.46
    DMSO 79.13
    n-butyl acetate 22.24
    n-octanol 7.17
    chloroform 167.25
    n-propyl acetate 22.58
    acetic acid 36.56
    dichloromethane 109.26
    cyclohexanone 62.92
    propylene glycol 8.68
    isopropyl acetate 22.26
    DMAc 106.36
    2-ethoxyethanol 29.28
    isopentanol 15.41
    n-heptane 0.34
    ethyl formate 18.83
    1,2-dichloroethane 51.84
    n-hexanol 13.86
    2-methoxyethanol 44.11
    isobutyl acetate 18.29
    tetrachloromethane 8.28
    n-pentyl acetate 20.51
    transcutol 53.34
    n-heptanol 9.05
    ethylbenzene 5.63
    MIBK 27.57
    2-propoxyethanol 49.13
    tert-butanol 12.97
    MTBE 10.12
    2-butoxyethanol 28.49
    propionic acid 25.08
    o-xylene 6.74
    formic acid 12.81
    diethyl ether 12.84
    m-xylene 8.98
    p-xylene 7.44
    chlorobenzene 25.83
    dimethyl carbonate 30.13
    n-octane 0.17
    formamide 20.06
    cyclopentanone 101.22
    2-pentanone 41.7
    anisole 19.01
    cyclopentyl methyl ether 27.16
    gamma-butyrolactone 101.64
    1-methoxy-2-propanol 50.14
    pyridine 44.58
    3-pentanone 30.39
    furfural 70.63
    n-dodecane 0.18
    diethylene glycol 32.6
    diisopropyl ether 3.37
    tert-amyl alcohol 12.34
    acetylacetone 50.0
    n-hexadecane 0.21
    acetophenone 27.78
    methyl propionate 39.43
    isopentyl acetate 23.59
    trichloroethylene 150.3
    n-nonanol 7.76
    cyclohexanol 14.09
    benzyl alcohol 21.75
    2-ethylhexanol 8.59
    isooctanol 8.07
    dipropyl ether 7.86
    1,2-dichlorobenzene 26.4
    ethyl lactate 22.24
    propylene carbonate 46.93
    n-methylformamide 37.71
    2-pentanol 10.41
    n-pentane 0.41
    1-propoxy-2-propanol 34.64
    1-methoxy-2-propyl acetate 41.92
    2-(2-methoxypropoxy) propanol 30.6
    mesitylene 4.08
    ε-caprolactone 54.11
    p-cymene 4.44
    epichlorohydrin 128.13
    1,1,1-trichloroethane 42.2
    2-aminoethanol 10.4
    morpholine-4-carbaldehyde 75.75
    sulfolane 125.15
    2,2,4-trimethylpentane 0.37
    2-methyltetrahydrofuran 40.09
    n-hexyl acetate 24.42
    isooctane 0.29
    2-(2-butoxyethoxy)ethanol 33.11
    sec-butyl acetate 15.32
    tert-butyl acetate 23.67
    decalin 0.51
    glycerin 17.14
    diglyme 54.97
    acrylic acid 27.13
    isopropyl myristate 8.26
    n-butyric acid 37.01
    acetyl acetate 24.23
    di(2-ethylhexyl) phthalate 14.51
    ethyl propionate 22.16
    nitromethane 75.24
    1,2-diethoxyethane 15.85
    benzonitrile 24.91
    trioctyl phosphate 9.89
    1-bromopropane 21.88
    gamma-valerolactone 118.11
    n-decanol 5.25
    triethyl phosphate 11.84
    4-methyl-2-pentanol 7.98
    propionitrile 24.49
    vinylene carbonate 46.23
    1,1,2-trichlorotrifluoroethane 95.64
    DMS 26.3
    cumene 4.16
    2-octanol 5.33
    2-hexanone 26.7
    octyl acetate 12.38
    limonene 5.54
    1,2-dimethoxyethane 41.36
    ethyl orthosilicate 10.27
    tributyl phosphate 10.88
    diacetone alcohol 40.75
    N,N-dimethylaniline 12.81
    acrylonitrile 36.28
    aniline 21.24
    1,3-propanediol 18.5
    bromobenzene 27.55
    dibromomethane 57.58
    1,1,2,2-tetrachloroethane 102.4
    2-methyl-cyclohexyl acetate 19.65
    tetrabutyl urea 15.72
    diisobutyl methanol 4.75
    2-phenylethanol 25.09
    styrene 7.08
    dioctyl adipate 16.05
    dimethyl sulfate 55.35
    ethyl butyrate 16.71
    methyl lactate 35.46
    butyl lactate 23.61
    diethyl carbonate 12.69
    propanediol butyl ether 24.1
    triethyl orthoformate 13.68
    p-tert-butyltoluene 4.1
    methyl 4-tert-butylbenzoate 30.46
    morpholine 47.16
    tert-butylamine 5.03
    n-dodecanol 3.38
    dimethoxymethane 58.11
    ethylene carbonate 36.03
    cyrene 42.79
    2-ethoxyethyl acetate 33.36
    2-ethylhexyl acetate 17.7
    1,2,4-trichlorobenzene 37.97
    4-methylpyridine 43.67
    dibutyl ether 5.69
    2,6-dimethyl-4-heptanol 4.75
    DEF 38.51
    dimethyl isosorbide 56.46
    tetrachloroethylene 49.68
    eugenol 30.85
    triacetin 32.28
    span 80 25.28
    1,4-butanediol 8.67
    1,1-dichloroethane 47.92
    2-methyl-1-pentanol 12.11
    methyl formate 29.32
    2-methyl-1-butanol 15.03
    n-decane 0.35
    butyronitrile 22.92
    3,7-dimethyl-1-octanol 8.12
    1-chlorooctane 3.57
    1-chlorotetradecane 1.17
    n-nonane 0.27
    undecane 0.24
    tert-butylcyclohexane 0.48
    cyclooctane 0.2
    cyclopentanol 20.19
    tetrahydropyran 27.97
    tert-amyl methyl ether 10.24
    2,5,8-trioxanonane 38.31
    1-hexene 2.71
    2-isopropoxyethanol 23.43
    2,2,2-trifluoroethanol 18.74
    methyl butyrate 27.85

    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