Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-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
    119516-62-0

    Molecular formula
    C24H27ClO5

    SMILES
    CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@H]2C[C@@]3(C2=C(C=C4[C@H]3CC(C4)(C)C)C=O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 41.35%
    Odorless 37.8%
    Musk 32.05%
    Dry 31.4%
    Powdery 29.72%
    Sweet 28.9%
    Amber 28.41%
    Spicy 25.71%
    Fruity 25.58%
    Fresh 25.3%

     

    Flavor
    Bitter 89.62%
    Odorless 26.84%
    Bland 24.21%
    Cedarleaf 20.77%
    Parsley 20.19%
    Sweet-like 19.9%
    Lovage 19.49%
    Heather 19.34%
    Ripe apricot 19.25%
    Red fruit 19.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    5.98 (weak acid)

    Molecular weight
    430.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    585°C

    Flash point

    • 205.13 ˚C est.

  • Synonyms

    • DTXSID101100511
    • 119516-62-0
    • Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2S,7aR,7bS)-3-formyl-2,5,6,7,7a,7b-hexahydro-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
    • 119516-62-0

  • Applications

    Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-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 119516-62-0) is typically evaluated as a specialty fragrance ingredient and odorant in perfumery and related household products, where it can contribute unique aroma notes and act as a fixative or note modifier. It is also encountered as a synthetic intermediate in pharmaceutical and agrochemical development, serving as a chiral building block for elaborated natural-product-type molecules. In industrial manufacturing, it may be used as a specialized intermediate for organic synthesis of more complex substances, and in polymer or materials research as a potential precursor for chiral monomers or functional additives in advanced polymers. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.96
    methanol 3.93
    isopropanol 4.55
    water 0.0
    ethyl acetate 14.99
    n-propanol 7.83
    acetone 15.4
    n-butanol 7.58
    acetonitrile 7.33
    DMF 43.11
    toluene 7.18
    isobutanol 6.04
    1,4-dioxane 15.73
    methyl acetate 13.78
    THF 51.1
    2-butanone 22.82
    n-pentanol 6.12
    sec-butanol 6.12
    n-hexane 0.14
    ethylene glycol 1.4
    NMP 57.58
    cyclohexane 0.17
    DMSO 25.6
    n-butyl acetate 11.95
    n-octanol 3.29
    chloroform 88.51
    n-propyl acetate 12.14
    acetic acid 14.66
    dichloromethane 53.49
    cyclohexanone 32.9
    propylene glycol 3.51
    isopropyl acetate 10.99
    DMAc 57.18
    2-ethoxyethanol 16.16
    isopentanol 6.92
    n-heptane 0.15
    ethyl formate 8.15
    1,2-dichloroethane 22.21
    n-hexanol 6.75
    2-methoxyethanol 21.69
    isobutyl acetate 9.49
    tetrachloromethane 4.11
    n-pentyl acetate 12.71
    transcutol 25.75
    n-heptanol 4.97
    ethylbenzene 3.15
    MIBK 12.73
    2-propoxyethanol 28.27
    tert-butanol 5.21
    MTBE 5.17
    2-butoxyethanol 17.52
    propionic acid 10.67
    o-xylene 3.63
    formic acid 4.34
    diethyl ether 5.58
    m-xylene 4.54
    p-xylene 4.15
    chlorobenzene 13.41
    dimethyl carbonate 13.93
    n-octane 0.07
    formamide 6.79
    cyclopentanone 51.57
    2-pentanone 19.56
    anisole 11.66
    cyclopentyl methyl ether 13.96
    gamma-butyrolactone 49.62
    1-methoxy-2-propanol 25.02
    pyridine 27.07
    3-pentanone 14.55
    furfural 42.3
    n-dodecane 0.07
    diethylene glycol 16.79
    diisopropyl ether 1.49
    tert-amyl alcohol 6.4
    acetylacetone 24.62
    n-hexadecane 0.09
    acetophenone 16.56
    methyl propionate 18.8
    isopentyl acetate 13.27
    trichloroethylene 85.36
    n-nonanol 3.84
    cyclohexanol 6.65
    benzyl alcohol 12.67
    2-ethylhexanol 4.56
    isooctanol 4.56
    dipropyl ether 4.4
    1,2-dichlorobenzene 13.94
    ethyl lactate 11.78
    propylene carbonate 24.57
    n-methylformamide 15.12
    2-pentanol 4.82
    n-pentane 0.15
    1-propoxy-2-propanol 20.44
    1-methoxy-2-propyl acetate 25.53
    2-(2-methoxypropoxy) propanol 18.76
    mesitylene 1.84
    ε-caprolactone 30.34
    p-cymene 2.55
    epichlorohydrin 68.88
    1,1,1-trichloroethane 22.26
    2-aminoethanol 4.27
    morpholine-4-carbaldehyde 46.36
    sulfolane 63.83
    2,2,4-trimethylpentane 0.18
    2-methyltetrahydrofuran 19.85
    n-hexyl acetate 12.84
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 18.62
    sec-butyl acetate 8.4
    tert-butyl acetate 12.12
    decalin 0.22
    glycerin 7.4
    diglyme 31.89
    acrylic acid 12.07
    isopropyl myristate 4.45
    n-butyric acid 17.16
    acetyl acetate 11.48
    di(2-ethylhexyl) phthalate 9.42
    ethyl propionate 11.95
    nitromethane 29.53
    1,2-diethoxyethane 8.8
    benzonitrile 13.32
    trioctyl phosphate 5.69
    1-bromopropane 9.76
    gamma-valerolactone 70.8
    n-decanol 2.47
    triethyl phosphate 6.97
    4-methyl-2-pentanol 3.72
    propionitrile 9.98
    vinylene carbonate 25.87
    1,1,2-trichlorotrifluoroethane 58.74
    DMS 14.56
    cumene 2.24
    2-octanol 2.82
    2-hexanone 13.73
    octyl acetate 6.81
    limonene 3.05
    1,2-dimethoxyethane 23.28
    ethyl orthosilicate 6.33
    tributyl phosphate 5.87
    diacetone alcohol 20.92
    N,N-dimethylaniline 7.42
    acrylonitrile 15.73
    aniline 11.12
    1,3-propanediol 7.93
    bromobenzene 14.48
    dibromomethane 26.99
    1,1,2,2-tetrachloroethane 57.04
    2-methyl-cyclohexyl acetate 12.12
    tetrabutyl urea 9.14
    diisobutyl methanol 2.48
    2-phenylethanol 15.22
    styrene 3.86
    dioctyl adipate 9.38
    dimethyl sulfate 26.08
    ethyl butyrate 10.0
    methyl lactate 17.85
    butyl lactate 14.38
    diethyl carbonate 7.31
    propanediol butyl ether 13.28
    triethyl orthoformate 8.69
    p-tert-butyltoluene 2.43
    methyl 4-tert-butylbenzoate 19.65
    morpholine 25.82
    tert-butylamine 1.96
    n-dodecanol 1.54
    dimethoxymethane 27.81
    ethylene carbonate 18.2
    cyrene 27.82
    2-ethoxyethyl acetate 21.28
    2-ethylhexyl acetate 10.06
    1,2,4-trichlorobenzene 21.97
    4-methylpyridine 25.02
    dibutyl ether 2.73
    2,6-dimethyl-4-heptanol 2.48
    DEF 21.29
    dimethyl isosorbide 36.97
    tetrachloroethylene 25.95
    eugenol 20.85
    triacetin 18.5
    span 80 15.67
    1,4-butanediol 3.73
    1,1-dichloroethane 21.34
    2-methyl-1-pentanol 6.28
    methyl formate 11.61
    2-methyl-1-butanol 7.41
    n-decane 0.15
    butyronitrile 9.64
    3,7-dimethyl-1-octanol 3.87
    1-chlorooctane 1.68
    1-chlorotetradecane 0.52
    n-nonane 0.11
    undecane 0.1
    tert-butylcyclohexane 0.22
    cyclooctane 0.08
    cyclopentanol 9.01
    tetrahydropyran 12.96
    tert-amyl methyl ether 5.52
    2,5,8-trioxanonane 22.1
    1-hexene 1.14
    2-isopropoxyethanol 12.69
    2,2,2-trifluoroethanol 6.98
    methyl butyrate 14.9

    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