Benzoic acid, 2,4-dihydroxy-6-methyl-, 2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, [2R-(2I+/-,2aI(2),4aI+/-,7aI+/-,7bI(2))]-

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  • Identifiers

    CAS number
    130396-92-8

    Molecular formula
    C23H30O7

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 50.44%
    Woody 33.83%
    Sweet 33.82%
    Balsamic 30.51%
    Spicy 26.84%
    Cooling 26.11%
    Fresh 23.57%
    Dry 23.51%
    Mint 23.37%
    Phenolic 22.23%

     

    Flavor
    Bitter 86.7%
    Odorless 29.26%
    Bland 29.06%
    Sweet-like 23.41%
    Cedarleaf 21.55%
    Parsley 20.21%
    Ripe apricot 19.99%
    Red fruit 19.91%
    Lovage 19.56%
    Heather 19.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.16 (neutral)

    Molecular weight
    418.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1411°C

    Flash point

    • 252.04 ˚C est.

  • Synonyms

    • CHEMBL1762771
    • DTXSID701098887
    • 130396-92-8
    • Benzoic acid, 2,4-dihydroxy-6-methyl-, 2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, [2R-(2I+/-,2aI(2),4aI+/-,7aI+/-,7bI(2))]-
    • 130396-92-8

  • Applications

    CAS 130396-92-8 is a complex benzoic acid ester with a cyclobut[e]inden framework and is viewed as a specialized organic intermediate with potential cross-industry relevance. In perfumery and cosmetics, it may be evaluated as an odorant or fragrance component; in pharmaceuticals and agrochemicals, its stereochemistry and functional groups could position it as a chiral building block for synthetic routes; and in polymers, coatings, and inks it can serve as a specialty intermediate or additive to influence formulation properties. In industrial manufacturing, it is treated as a niche chemical intermediate, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.75
    methanol 79.54
    isopropanol 8.98
    water 0.08
    ethyl acetate 8.82
    n-propanol 16.79
    acetone 22.94
    n-butanol 10.19
    acetonitrile 9.35
    DMF 145.78
    toluene 1.44
    isobutanol 6.93
    1,4-dioxane 16.2
    methyl acetate 9.36
    THF 91.2
    2-butanone 15.55
    n-pentanol 6.75
    sec-butanol 5.49
    n-hexane 0.12
    ethylene glycol 17.41
    NMP 82.36
    cyclohexane 0.08
    DMSO 211.69
    n-butyl acetate 6.07
    n-octanol 3.61
    chloroform 16.14
    n-propyl acetate 5.74
    acetic acid 44.12
    dichloromethane 12.7
    cyclohexanone 18.21
    propylene glycol 24.72
    isopropyl acetate 5.48
    DMAc 74.33
    2-ethoxyethanol 36.02
    isopentanol 5.95
    n-heptane 0.13
    ethyl formate 10.79
    1,2-dichloroethane 7.3
    n-hexanol 7.24
    2-methoxyethanol 101.31
    isobutyl acetate 3.32
    tetrachloromethane 1.18
    n-pentyl acetate 6.27
    transcutol 28.34
    n-heptanol 5.33
    ethylbenzene 0.81
    MIBK 7.95
    2-propoxyethanol 51.25
    tert-butanol 6.86
    MTBE 2.41
    2-butoxyethanol 24.3
    propionic acid 14.85
    o-xylene 0.88
    formic acid 52.13
    diethyl ether 4.5
    m-xylene 1.25
    p-xylene 0.88
    chlorobenzene 2.2
    dimethyl carbonate 14.11
    n-octane 0.06
    formamide 57.16
    cyclopentanone 47.33
    2-pentanone 13.46
    anisole 4.21
    cyclopentyl methyl ether 9.73
    gamma-butyrolactone 59.4
    1-methoxy-2-propanol 65.68
    pyridine 13.2
    3-pentanone 7.32
    furfural 39.05
    n-dodecane 0.04
    diethylene glycol 50.82
    diisopropyl ether 0.75
    tert-amyl alcohol 4.89
    acetylacetone 21.15
    n-hexadecane 0.05
    acetophenone 7.14
    methyl propionate 14.32
    isopentyl acetate 5.09
    trichloroethylene 20.99
    n-nonanol 3.49
    cyclohexanol 3.6
    benzyl alcohol 7.29
    2-ethylhexanol 2.77
    isooctanol 3.79
    dipropyl ether 2.94
    1,2-dichlorobenzene 2.56
    ethyl lactate 10.23
    propylene carbonate 17.81
    n-methylformamide 72.36
    2-pentanol 3.75
    n-pentane 0.13
    1-propoxy-2-propanol 23.97
    1-methoxy-2-propyl acetate 16.36
    2-(2-methoxypropoxy) propanol 15.64
    mesitylene 0.65
    ε-caprolactone 17.7
    p-cymene 0.85
    epichlorohydrin 61.96
    1,1,1-trichloroethane 3.74
    2-aminoethanol 34.57
    morpholine-4-carbaldehyde 65.09
    sulfolane 97.54
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 13.62
    n-hexyl acetate 7.19
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 20.55
    sec-butyl acetate 3.02
    tert-butyl acetate 6.67
    decalin 0.08
    glycerin 55.51
    diglyme 33.5
    acrylic acid 21.47
    isopropyl myristate 1.8
    n-butyric acid 17.07
    acetyl acetate 6.45
    di(2-ethylhexyl) phthalate 4.64
    ethyl propionate 5.84
    nitromethane 84.4
    1,2-diethoxyethane 5.5
    benzonitrile 4.93
    trioctyl phosphate 3.46
    1-bromopropane 2.75
    gamma-valerolactone 80.08
    n-decanol 1.99
    triethyl phosphate 3.04
    4-methyl-2-pentanol 2.67
    propionitrile 7.85
    vinylene carbonate 17.42
    1,1,2-trichlorotrifluoroethane 59.72
    DMS 7.25
    cumene 0.61
    2-octanol 2.41
    2-hexanone 7.42
    octyl acetate 3.23
    limonene 1.13
    1,2-dimethoxyethane 34.92
    ethyl orthosilicate 2.57
    tributyl phosphate 2.97
    diacetone alcohol 20.86
    N,N-dimethylaniline 3.2
    acrylonitrile 15.3
    aniline 4.23
    1,3-propanediol 33.69
    bromobenzene 1.7
    dibromomethane 5.89
    1,1,2,2-tetrachloroethane 14.8
    2-methyl-cyclohexyl acetate 4.71
    tetrabutyl urea 4.85
    diisobutyl methanol 1.5
    2-phenylethanol 9.02
    styrene 0.85
    dioctyl adipate 4.24
    dimethyl sulfate 34.04
    ethyl butyrate 4.38
    methyl lactate 28.43
    butyl lactate 10.84
    diethyl carbonate 2.85
    propanediol butyl ether 21.03
    triethyl orthoformate 3.54
    p-tert-butyltoluene 0.83
    methyl 4-tert-butylbenzoate 11.41
    morpholine 30.49
    tert-butylamine 1.63
    n-dodecanol 1.1
    dimethoxymethane 78.85
    ethylene carbonate 12.0
    cyrene 28.09
    2-ethoxyethyl acetate 11.91
    2-ethylhexyl acetate 3.46
    1,2,4-trichlorobenzene 3.84
    4-methylpyridine 8.57
    dibutyl ether 1.38
    2,6-dimethyl-4-heptanol 1.5
    DEF 16.6
    dimethyl isosorbide 28.56
    tetrachloroethylene 8.89
    eugenol 15.03
    triacetin 10.36
    span 80 14.1
    1,4-butanediol 11.79
    1,1-dichloroethane 4.49
    2-methyl-1-pentanol 4.2
    methyl formate 45.47
    2-methyl-1-butanol 5.7
    n-decane 0.1
    butyronitrile 6.37
    3,7-dimethyl-1-octanol 2.64
    1-chlorooctane 0.8
    1-chlorotetradecane 0.21
    n-nonane 0.08
    undecane 0.06
    tert-butylcyclohexane 0.09
    cyclooctane 0.05
    cyclopentanol 8.47
    tetrahydropyran 7.38
    tert-amyl methyl ether 2.59
    2,5,8-trioxanonane 21.88
    1-hexene 0.63
    2-isopropoxyethanol 15.79
    2,2,2-trifluoroethanol 16.76
    methyl butyrate 8.0

    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