Isogentisin

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  • Identifiers

    CAS number
    491-64-5

    Molecular formula
    C14H10O5

    SMILES
    COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 58.14%
    Odorless 40.83%
    Burnt 34.15%
    Sweet 32.22%
    Vanilla 28.83%
    Medicinal 27.5%
    Fruity 26.09%
    Spicy 25.71%
    Smoky 25.68%
    Balsamic 23.53%

     

    Flavor
    Bitter 94.48%
    Odorless 21.45%
    Cedarleaf 19.97%
    Parsley 19.86%
    Sweet-like 19.71%
    Lovage 19.53%
    Very strong 19.52%
    Indole 19.36%
    Nitrile 19.22%
    Ripe apricot 19.05%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.78 (weak base)

    Molecular weight
    258.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    544°C

    Melting point expt.

    • 241 °C

    Flash point

    • 219.48 ˚C est.

  • Synonyms

    • Isogentisin
    • 491-64-5
    • 1,3-Dihydroxy-7-methoxy-9H-xanthen-9-one
    • Isogentisine
    • 1,3-Dihydroxy-7-methoxyxanthen-9-one
    • 1,3-dihydroxy-7-methoxyxanthone
    • Iso-gentisin
    • JPC53Q6QYC
    • 1,3-dihydroxy-7-methoxy-xanthone
    • 1,3-Dihydroxy--7-methoxyxanthone
    • 9H-Xanthen-9-one, 1,3-dihydroxy-7-methoxy-
    • CHEBI:6017
    • DTXSID00197686
    • RefChem:149371
    • DTXCID60120177
    • MFCD00210570
    • BRN0258402
    • 1,3-Dihydroxy-7-methoxy-Xanthen-9-one
    • CCRIS 3969
    • BRN 0258402
    • Xanthen-9-one, 1,3-dihydroxy-7-methoxy-
    • UNII-JPC53Q6QYC
    • orb1696907
    • SCHEMBL6907196
    • CHEMBL4163822
    • SCHEMBL30346426
    • 1,3-Dihydroxy 7-methoxyxanthone
    • HMS3468B12
    • STL466246
    • AKOS004938956
    • FI65302
    • NS-03958
    • SY211805
    • HY-118622
    • CS-0067640
    • EN300-302986
    • F88002
    • F610084
    • 9H-Xanthen-9-one, 1,3-dihydroxy-7-methoxy- (9CI)
    • Q27106981
    • 491-64-5

  • Applications

    Isogentisin, CAS 491-64-5, is viewed as an organic synthesis intermediate in industrial chemical manufacture and may serve as a stabilizer or chelating agent in polymer and coating formulations; it is also considered for fragrance use as an odorant or fixative in perfumery, and could be employed as an additive in personal care products or cosmetics within the limits of local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.28
    methanol 2.06
    isopropanol 2.3
    water 0.02
    ethyl acetate 5.84
    n-propanol 2.49
    acetone 4.1
    n-butanol 2.48
    acetonitrile 4.7
    DMF 59.92
    toluene 0.17
    isobutanol 2.23
    1,4-dioxane 7.7
    methyl acetate 8.55
    THF 41.65
    2-butanone 8.92
    n-pentanol 1.64
    sec-butanol 2.75
    n-hexane 0.01
    ethylene glycol 10.51
    NMP 73.93
    cyclohexane 0.02
    DMSO 330.13
    n-butyl acetate 6.15
    n-octanol 1.35
    chloroform 0.55
    n-propyl acetate 6.24
    acetic acid 12.07
    dichloromethane 0.78
    cyclohexanone 13.35
    propylene glycol 9.55
    isopropyl acetate 4.58
    DMAc 111.7
    2-ethoxyethanol 19.36
    isopentanol 3.26
    n-heptane 0.04
    ethyl formate 4.36
    1,2-dichloroethane 1.48
    n-hexanol 1.52
    2-methoxyethanol 49.96
    isobutyl acetate 3.84
    tetrachloromethane 0.14
    n-pentyl acetate 3.17
    transcutol 94.0
    n-heptanol 1.49
    ethylbenzene 0.29
    MIBK 4.99
    2-propoxyethanol 26.18
    tert-butanol 4.32
    MTBE 1.86
    2-butoxyethanol 11.05
    propionic acid 8.9
    o-xylene 0.41
    formic acid 10.49
    diethyl ether 1.04
    m-xylene 0.31
    p-xylene 0.47
    chlorobenzene 0.45
    dimethyl carbonate 13.09
    n-octane 0.02
    formamide 28.28
    cyclopentanone 28.01
    2-pentanone 5.41
    anisole 3.34
    cyclopentyl methyl ether 6.48
    gamma-butyrolactone 43.4
    1-methoxy-2-propanol 37.95
    pyridine 4.35
    3-pentanone 4.48
    furfural 28.41
    n-dodecane 0.05
    diethylene glycol 41.44
    diisopropyl ether 0.51
    tert-amyl alcohol 4.3
    acetylacetone 14.06
    n-hexadecane 0.06
    acetophenone 6.75
    methyl propionate 11.3
    isopentyl acetate 6.3
    trichloroethylene 3.11
    n-nonanol 1.58
    cyclohexanol 3.61
    benzyl alcohol 4.55
    2-ethylhexanol 1.86
    isooctanol 1.61
    dipropyl ether 2.33
    1,2-dichlorobenzene 0.95
    ethyl lactate 11.94
    propylene carbonate 15.84
    n-methylformamide 20.13
    2-pentanol 1.79
    n-pentane 0.01
    1-propoxy-2-propanol 18.78
    1-methoxy-2-propyl acetate 18.7
    2-(2-methoxypropoxy) propanol 21.49
    mesitylene 0.27
    ε-caprolactone 16.66
    p-cymene 0.85
    epichlorohydrin 34.79
    1,1,1-trichloroethane 0.9
    2-aminoethanol 9.7
    morpholine-4-carbaldehyde 64.08
    sulfolane 97.53
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 11.22
    n-hexyl acetate 4.3
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 23.63
    sec-butyl acetate 4.24
    tert-butyl acetate 6.81
    decalin 0.06
    glycerin 40.07
    diglyme 47.03
    acrylic acid 12.19
    isopropyl myristate 2.3
    n-butyric acid 8.08
    acetyl acetate 5.07
    di(2-ethylhexyl) phthalate 4.29
    ethyl propionate 7.05
    nitromethane 41.66
    1,2-diethoxyethane 9.76
    benzonitrile 3.54
    trioctyl phosphate 2.94
    1-bromopropane 0.44
    gamma-valerolactone 51.66
    n-decanol 1.28
    triethyl phosphate 7.01
    4-methyl-2-pentanol 1.64
    propionitrile 4.1
    vinylene carbonate 11.67
    1,1,2-trichlorotrifluoroethane 43.89
    DMS 12.28
    cumene 0.39
    2-octanol 0.94
    2-hexanone 5.44
    octyl acetate 3.0
    limonene 1.1
    1,2-dimethoxyethane 31.63
    ethyl orthosilicate 5.47
    tributyl phosphate 4.2
    diacetone alcohol 22.17
    N,N-dimethylaniline 3.18
    acrylonitrile 8.27
    aniline 2.18
    1,3-propanediol 15.22
    bromobenzene 0.29
    dibromomethane 0.38
    1,1,2,2-tetrachloroethane 4.12
    2-methyl-cyclohexyl acetate 6.56
    tetrabutyl urea 6.55
    diisobutyl methanol 1.74
    2-phenylethanol 4.68
    styrene 0.27
    dioctyl adipate 5.86
    dimethyl sulfate 41.87
    ethyl butyrate 6.39
    methyl lactate 25.4
    butyl lactate 7.66
    diethyl carbonate 6.22
    propanediol butyl ether 11.33
    triethyl orthoformate 7.05
    p-tert-butyltoluene 0.78
    methyl 4-tert-butylbenzoate 9.87
    morpholine 18.5
    tert-butylamine 1.06
    n-dodecanol 1.03
    dimethoxymethane 25.98
    ethylene carbonate 9.62
    cyrene 24.28
    2-ethoxyethyl acetate 9.03
    2-ethylhexyl acetate 4.76
    1,2,4-trichlorobenzene 2.0
    4-methylpyridine 4.14
    dibutyl ether 1.92
    2,6-dimethyl-4-heptanol 1.74
    DEF 15.75
    dimethyl isosorbide 36.17
    tetrachloroethylene 1.64
    eugenol 11.28
    triacetin 11.87
    span 80 11.27
    1,4-butanediol 4.52
    1,1-dichloroethane 0.58
    2-methyl-1-pentanol 2.52
    methyl formate 13.06
    2-methyl-1-butanol 3.06
    n-decane 0.06
    butyronitrile 3.02
    3,7-dimethyl-1-octanol 1.88
    1-chlorooctane 0.39
    1-chlorotetradecane 0.25
    n-nonane 0.04
    undecane 0.05
    tert-butylcyclohexane 0.06
    cyclooctane 0.01
    cyclopentanol 5.75
    tetrahydropyran 3.51
    tert-amyl methyl ether 2.58
    2,5,8-trioxanonane 36.2
    1-hexene 0.1
    2-isopropoxyethanol 12.64
    2,2,2-trifluoroethanol 9.5
    methyl butyrate 9.25

    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