Neo-gambogic acid

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  • Identifiers

    CAS number
    93772-31-7

    Molecular formula
    C38H46O9

    SMILES
    CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 37.61%
    Woody 34.93%
    Fresh 32.91%
    Floral 32.58%
    Odorless 30.54%
    Herbal 29.66%
    Spicy 28.17%
    Mint 27.58%
    Fruity 24.53%
    Citrus 23.62%

     

    Flavor
    Bitter 86.72%
    Cedarleaf 20.75%
    Bland 20.24%
    Lovage 19.6%
    Parsley 19.34%
    Heather 18.68%
    Basil 18.52%
    Ripe apricot 18.43%
    Broom 18.35%
    Red fruit 18.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.3

    pKa est.
    8.94 (weak base)

    Molecular weight
    646.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1841°C

    Flash point

    • 226.17 ˚C est.

  • Synonyms

    • Neogambogic acid
    • 93772-31-7
    • Neo-gambogic acid
    • 2-Butenoic acid, 4-(3a,4,5,7,10,11-hexahydro-8,9-dihydroxy-3,3,11-trimethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-1,5-methano-1H,3H,9H-furo(3,4-g)pyrano(3,2-b)xanthen-1-yl)-2-methyl-
    • RefChem:165070
    • (E)-4-[10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid
    • SCHEMBL27980211
    • SCHEMBL29349492
    • AKOS040758796
    • FN11496
    • FS-6930
    • 772N317
    • 1428127-36-9
    • 4-(8,9-Dihydroxy-2,2,11-trimethyl-13-(3-methylbut-2-en-1-yl)-11-(4-methylpent-3-en-1-yl)-4,7-dioxo-1,2,5,7,10,11-hexahydro-9H-1,5-methanofuro[3,2-g]pyrano[3,2-b]xanthen-3a(4H)-yl)-2-methylbut-2-enoic acid
    • 93772-31-7

  • Applications

    Neo-gambogic acid (CAS 93772-31-7) is primarily encountered in pharmaceutical research and synthetic chemistry as a lead-like scaffold and as an intermediate for the preparation of gambogic acid derivatives with biological activity; in practice it is commonly used as a synthetic intermediate to access related gambogic acids. Its pigment-like color and xanthone core also invite exploration as a natural pigment for inks and coatings, and it may be evaluated as a colorant in natural-product-inspired formulations. In analytical and method-development contexts, neo-gambogic acid can serve as a reference compound for structure–activity studies and for optimizing synthetic routes. Subject to local regulations and formulation limits, its applications remain largely at the research and development stage.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 116.26
    methanol 222.7
    isopropanol 63.9
    water 0.29
    ethyl acetate 160.23
    n-propanol 120.0
    acetone 193.21
    n-butanol 76.57
    acetonitrile 81.16
    DMF 831.92
    toluene 38.58
    isobutanol 64.78
    1,4-dioxane 164.38
    methyl acetate 185.06
    THF 443.47
    2-butanone 183.91
    n-pentanol 53.28
    sec-butanol 60.51
    n-hexane 1.3
    ethylene glycol 61.26
    NMP 1194.3
    cyclohexane 1.93
    DMSO 483.35
    n-butyl acetate 59.97
    n-octanol 14.4
    chloroform 478.91
    n-propyl acetate 73.85
    acetic acid 863.5
    dichloromethane 366.58
    cyclohexanone 243.81
    propylene glycol 121.57
    isopropyl acetate 75.81
    DMAc 818.49
    2-ethoxyethanol 179.78
    isopentanol 45.02
    n-heptane 0.91
    ethyl formate 139.19
    1,2-dichloroethane 175.83
    n-hexanol 32.01
    2-methoxyethanol 390.11
    isobutyl acetate 41.68
    tetrachloromethane 45.66
    n-pentyl acetate 54.72
    transcutol 199.02
    n-heptanol 20.33
    ethylbenzene 13.4
    MIBK 57.21
    2-propoxyethanol 216.66
    tert-butanol 45.54
    MTBE 30.43
    2-butoxyethanol 99.35
    propionic acid 277.06
    o-xylene 20.92
    formic acid 401.9
    diethyl ether 45.43
    m-xylene 20.6
    p-xylene 16.36
    chlorobenzene 69.96
    dimethyl carbonate 238.0
    n-octane 0.43
    formamide 354.7
    cyclopentanone 448.88
    2-pentanone 128.78
    anisole 45.84
    cyclopentyl methyl ether 110.21
    gamma-butyrolactone 728.57
    1-methoxy-2-propanol 302.42
    pyridine 208.93
    3-pentanone 107.27
    furfural 403.52
    n-dodecane 0.42
    diethylene glycol 172.4
    diisopropyl ether 8.9
    tert-amyl alcohol 44.06
    acetylacetone 192.85
    n-hexadecane 0.48
    acetophenone 77.66
    methyl propionate 244.58
    isopentyl acetate 46.19
    trichloroethylene 599.56
    n-nonanol 14.75
    cyclohexanol 55.26
    benzyl alcohol 75.99
    2-ethylhexanol 14.28
    isooctanol 15.13
    dipropyl ether 21.35
    1,2-dichlorobenzene 69.97
    ethyl lactate 86.66
    propylene carbonate 320.19
    n-methylformamide 478.35
    2-pentanol 37.88
    n-pentane 1.82
    1-propoxy-2-propanol 109.39
    1-methoxy-2-propyl acetate 122.02
    2-(2-methoxypropoxy) propanol 79.57
    mesitylene 8.96
    ε-caprolactone 282.32
    p-cymene 7.55
    epichlorohydrin 589.85
    1,1,1-trichloroethane 156.58
    2-aminoethanol 137.74
    morpholine-4-carbaldehyde 727.71
    sulfolane 889.1
    2,2,4-trimethylpentane 1.1
    2-methyltetrahydrofuran 158.83
    n-hexyl acetate 55.05
    isooctane 0.65
    2-(2-butoxyethoxy)ethanol 98.86
    sec-butyl acetate 43.0
    tert-butyl acetate 60.19
    decalin 1.22
    glycerin 213.65
    diglyme 161.68
    acrylic acid 362.74
    isopropyl myristate 16.23
    n-butyric acid 276.66
    acetyl acetate 141.52
    di(2-ethylhexyl) phthalate 34.53
    ethyl propionate 72.13
    nitromethane 869.45
    1,2-diethoxyethane 42.22
    benzonitrile 62.56
    trioctyl phosphate 22.63
    1-bromopropane 67.44
    gamma-valerolactone 814.36
    n-decanol 9.37
    triethyl phosphate 30.65
    4-methyl-2-pentanol 18.72
    propionitrile 79.26
    vinylene carbonate 332.11
    1,1,2-trichlorotrifluoroethane 591.63
    DMS 89.27
    cumene 8.15
    2-octanol 11.37
    2-hexanone 66.03
    octyl acetate 27.3
    limonene 10.7
    1,2-dimethoxyethane 155.88
    ethyl orthosilicate 26.02
    tributyl phosphate 25.95
    diacetone alcohol 121.91
    N,N-dimethylaniline 37.85
    acrylonitrile 156.1
    aniline 79.48
    1,3-propanediol 163.58
    bromobenzene 61.6
    dibromomethane 190.54
    1,1,2,2-tetrachloroethane 367.44
    2-methyl-cyclohexyl acetate 43.31
    tetrabutyl urea 35.42
    diisobutyl methanol 7.74
    2-phenylethanol 61.29
    styrene 17.67
    dioctyl adipate 37.16
    dimethyl sulfate 419.99
    ethyl butyrate 43.92
    methyl lactate 253.68
    butyl lactate 74.08
    diethyl carbonate 32.69
    propanediol butyl ether 95.93
    triethyl orthoformate 36.64
    p-tert-butyltoluene 7.41
    methyl 4-tert-butylbenzoate 76.71
    morpholine 281.68
    tert-butylamine 14.67
    n-dodecanol 6.04
    dimethoxymethane 380.5
    ethylene carbonate 235.07
    cyrene 176.94
    2-ethoxyethyl acetate 103.91
    2-ethylhexyl acetate 35.63
    1,2,4-trichlorobenzene 112.61
    4-methylpyridine 163.08
    dibutyl ether 10.98
    2,6-dimethyl-4-heptanol 7.74
    DEF 214.06
    dimethyl isosorbide 160.5
    tetrachloroethylene 227.07
    eugenol 76.9
    triacetin 103.61
    span 80 79.31
    1,4-butanediol 70.4
    1,1-dichloroethane 170.24
    2-methyl-1-pentanol 35.62
    methyl formate 359.64
    2-methyl-1-butanol 54.77
    n-decane 0.78
    butyronitrile 57.7
    3,7-dimethyl-1-octanol 13.23
    1-chlorooctane 6.17
    1-chlorotetradecane 2.13
    n-nonane 0.62
    undecane 0.55
    tert-butylcyclohexane 1.07
    cyclooctane 0.75
    cyclopentanol 109.16
    tetrahydropyran 106.45
    tert-amyl methyl ether 32.8
    2,5,8-trioxanonane 103.69
    1-hexene 7.59
    2-isopropoxyethanol 92.72
    2,2,2-trifluoroethanol 289.73
    methyl butyrate 92.93

    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