Brevifolincarboxylic acid

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  • Identifiers

    CAS number
    18490-95-4

    Molecular formula
    C13H8O8

    SMILES
    C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 77.95%
    Burnt 28.07%
    Phenolic 24.82%
    Caramellic 18.68%
    Milky 18.5%
    Savory 17.98%
    Bitter 17.78%
    Balsamic 16.35%
    Dry 15.63%
    Sharp 13.82%

     

    Flavor
    Bitter 74.62%
    Odorless 43.89%
    Bland 25.43%
    Very mild 25.34%
    Mild 23.77%
    Sweet-like 22.14%
    Nitrile 20.02%
    Seedy 19.66%
    Lovage 19.65%
    Fenugreek 19.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    6.65 (neutral)

    Molecular weight
    292.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    842°C

    Flash point

    • 320.24 ˚C est.

  • Synonyms

    • Brevifolincarboxylic acid
    • 18490-95-4
    • BREVIFOLINCARBOXYLICACID
    • 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid
    • Brevifolin carboxylic acid
    • 7,8,9-Trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylic acid
    • Brevifolincarboxylic acid?
    • orb1297440
    • SCHEMBL1499932
    • CHEMBL5278759
    • SCHEMBL29727543
    • HY-N4095R
    • JFJWMFPFMLRLMI-UHFFFAOYSA-
    • C13H8O8
    • CHEBI:228853
    • HY-N4095
    • Brevifolincarboxylic acid (Standard)
    • AKOS030631734
    • EBC-616311
    • 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid
    • DA-71729
    • FB145213
    • MS-24170
    • CS-0032101
    • F21509
    • InChI=1/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)
    • 18490-95-4

  • Applications

    Brevifolincarboxylic acid (CAS 18490-95-4) is primarily used as an organic building block and intermediate in chemical synthesis. In industrial practice it may serve as a precursor for the preparation of derivatives for pharmaceutical, agrochemical, or other specialty chemicals. It can also be employed in polymer and coating formulations as a monomeric or crosslinking component, or as a reactive building block to prepare esters and amides. The specific applicability depends on local regulations and formulation limits, and such applications should be pursued with proper process controls and compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.28
    methanol 22.92
    isopropanol 15.8
    water 4.67
    ethyl acetate 5.93
    n-propanol 12.81
    acetone 16.94
    n-butanol 7.54
    acetonitrile 4.59
    DMF 146.3
    toluene 2.02
    isobutanol 5.69
    1,4-dioxane 36.35
    methyl acetate 11.39
    THF 72.79
    2-butanone 15.99
    n-pentanol 5.4
    sec-butanol 9.55
    n-hexane 0.13
    ethylene glycol 45.43
    NMP 113.72
    cyclohexane 0.31
    DMSO 236.51
    n-butyl acetate 5.5
    n-octanol 10.09
    chloroform 0.1
    n-propyl acetate 5.34
    acetic acid 7.78
    dichloromethane 0.32
    cyclohexanone 13.35
    propylene glycol 16.82
    isopropyl acetate 5.37
    DMAc 170.65
    2-ethoxyethanol 64.8
    isopentanol 5.95
    n-heptane 0.5
    ethyl formate 4.21
    1,2-dichloroethane 0.89
    n-hexanol 5.61
    2-methoxyethanol 118.14
    isobutyl acetate 1.28
    tetrachloromethane 0.08
    n-pentyl acetate 8.08
    transcutol 40.22
    n-heptanol 10.07
    ethylbenzene 1.49
    MIBK 5.09
    2-propoxyethanol 44.33
    tert-butanol 19.01
    MTBE 6.52
    2-butoxyethanol 32.38
    propionic acid 7.48
    o-xylene 2.84
    formic acid 31.66
    diethyl ether 8.68
    m-xylene 1.72
    p-xylene 1.56
    chlorobenzene 0.37
    dimethyl carbonate 15.15
    n-octane 0.45
    formamide 77.67
    cyclopentanone 29.5
    2-pentanone 8.93
    anisole 6.66
    cyclopentyl methyl ether 16.38
    gamma-butyrolactone 31.63
    1-methoxy-2-propanol 66.43
    pyridine 15.0
    3-pentanone 7.39
    furfural 20.15
    n-dodecane 0.45
    diethylene glycol 61.02
    diisopropyl ether 2.08
    tert-amyl alcohol 12.86
    acetylacetone 11.67
    n-hexadecane 0.54
    acetophenone 8.53
    methyl propionate 13.82
    isopentyl acetate 4.23
    trichloroethylene 0.77
    n-nonanol 10.28
    cyclohexanol 8.17
    benzyl alcohol 8.9
    2-ethylhexanol 3.46
    isooctanol 6.24
    dipropyl ether 7.54
    1,2-dichlorobenzene 0.5
    ethyl lactate 9.0
    propylene carbonate 6.24
    n-methylformamide 50.11
    2-pentanol 5.24
    n-pentane 0.18
    1-propoxy-2-propanol 26.97
    1-methoxy-2-propyl acetate 12.98
    2-(2-methoxypropoxy) propanol 21.43
    mesitylene 1.2
    ε-caprolactone 14.24
    p-cymene 2.02
    epichlorohydrin 19.26
    1,1,1-trichloroethane 0.2
    2-aminoethanol 38.89
    morpholine-4-carbaldehyde 91.58
    sulfolane 58.94
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 21.81
    n-hexyl acetate 9.49
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 32.55
    sec-butyl acetate 3.14
    tert-butyl acetate 8.32
    decalin 0.22
    glycerin 48.14
    diglyme 52.39
    acrylic acid 8.55
    isopropyl myristate 4.86
    n-butyric acid 4.54
    acetyl acetate 2.36
    di(2-ethylhexyl) phthalate 3.87
    ethyl propionate 6.68
    nitromethane 20.67
    1,2-diethoxyethane 13.12
    benzonitrile 2.94
    trioctyl phosphate 4.7
    1-bromopropane 0.43
    gamma-valerolactone 48.74
    n-decanol 7.75
    triethyl phosphate 4.65
    4-methyl-2-pentanol 2.83
    propionitrile 4.24
    vinylene carbonate 4.78
    1,1,2-trichlorotrifluoroethane 16.54
    DMS 7.2
    cumene 1.04
    2-octanol 7.01
    2-hexanone 6.33
    octyl acetate 7.64
    limonene 2.33
    1,2-dimethoxyethane 63.43
    ethyl orthosilicate 4.33
    tributyl phosphate 3.32
    diacetone alcohol 24.54
    N,N-dimethylaniline 7.58
    acrylonitrile 7.26
    aniline 6.94
    1,3-propanediol 38.39
    bromobenzene 0.25
    dibromomethane 0.14
    1,1,2,2-tetrachloroethane 1.06
    2-methyl-cyclohexyl acetate 4.39
    tetrabutyl urea 9.83
    diisobutyl methanol 2.72
    2-phenylethanol 8.56
    styrene 1.25
    dioctyl adipate 5.83
    dimethyl sulfate 28.63
    ethyl butyrate 4.97
    methyl lactate 21.09
    butyl lactate 7.9
    diethyl carbonate 3.88
    propanediol butyl ether 19.85
    triethyl orthoformate 6.14
    p-tert-butyltoluene 1.93
    methyl 4-tert-butylbenzoate 13.06
    morpholine 58.29
    tert-butylamine 5.42
    n-dodecanol 5.51
    dimethoxymethane 77.67
    ethylene carbonate 4.47
    cyrene 25.54
    2-ethoxyethyl acetate 12.6
    2-ethylhexyl acetate 3.33
    1,2,4-trichlorobenzene 0.94
    4-methylpyridine 11.02
    dibutyl ether 5.6
    2,6-dimethyl-4-heptanol 2.72
    DEF 31.09
    dimethyl isosorbide 24.7
    tetrachloroethylene 1.04
    eugenol 12.61
    triacetin 8.46
    span 80 13.06
    1,4-butanediol 17.15
    1,1-dichloroethane 0.26
    2-methyl-1-pentanol 3.87
    methyl formate 22.49
    2-methyl-1-butanol 5.55
    n-decane 0.83
    butyronitrile 2.77
    3,7-dimethyl-1-octanol 4.63
    1-chlorooctane 1.83
    1-chlorotetradecane 0.91
    n-nonane 0.69
    undecane 0.61
    tert-butylcyclohexane 0.13
    cyclooctane 0.23
    cyclopentanol 12.39
    tetrahydropyran 13.58
    tert-amyl methyl ether 8.17
    2,5,8-trioxanonane 41.39
    1-hexene 0.48
    2-isopropoxyethanol 29.1
    2,2,2-trifluoroethanol 8.07
    methyl butyrate 7.0

    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