Anhydromaggiemycin

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  • Identifiers

    CAS number
    91432-49-4

    Molecular formula
    C22H16O8

    SMILES
    CCC1=CC(=C2C(=C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 53.78%
    Phenolic 46.51%
    Dry 27.51%
    Spicy 25.93%
    Balsamic 25.6%
    Woody 25.45%
    Burnt 23.99%
    Sweet 21.93%
    Powdery 20.77%
    Bitter 19.87%

     

    Flavor
    Bitter 93.75%
    Odorless 30.56%
    Bland 24.59%
    Cedarleaf 19.84%
    Sweet-like 19.81%
    Lovage 19.46%
    Parsley 19.19%
    Nitrile 18.96%
    Red fruit 18.36%
    Ripe apricot 18.32%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    6.88 (neutral)

    Molecular weight
    408.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1173°C

    Flash point

    • 322.08 ˚C est.

  • Synonyms

    • Anhydromaggiemycin
    • 91432-49-4
    • DTXSID60238564
    • methyl 2-ethyl-4,5,7,12-tetrahydroxy-6,11-dioxotetracene-1-carboxylate
    • RefChem:112785
    • DTXCID10161055
    • 1-Naphthacenecarboxylic acid, 2-ethyl-6,11-dihydro-4,5,7,12-tetrahydroxy-6,11-dioxo-, methyl ester
    • methyl 2-ethyl-4,5,7,12-tetrahydroxy-6,11-dioxo-6,11-dihydrotetracene-1-carboxylate
    • SCHEMBL4386947
    • CHEBI:226840
    • 91432-49-4

  • Applications

    Anhydromaggiemycin (CAS 91432-49-4) is a complex organic compound that can function as an intermediate in pharmaceutical synthesis, a building block for organic synthesis research, and an analytical reference standard for method development and quality control. It may also serve as a building block for specialty materials in the polymers/plastics sector and for coatings and inks, with potential applications in industrial manufacturing and material development, subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.17
    methanol 0.12
    isopropanol 0.14
    water 0.0
    ethyl acetate 0.46
    n-propanol 0.23
    acetone 0.44
    n-butanol 0.16
    acetonitrile 0.26
    DMF 5.32
    toluene 0.2
    isobutanol 0.13
    1,4-dioxane 2.14
    methyl acetate 0.77
    THF 5.44
    2-butanone 1.03
    n-pentanol 0.16
    sec-butanol 0.16
    n-hexane 0.01
    ethylene glycol 0.34
    NMP 12.48
    cyclohexane 0.01
    DMSO 8.59
    n-butyl acetate 0.7
    n-octanol 0.26
    chloroform 0.34
    n-propyl acetate 0.55
    acetic acid 0.69
    dichloromethane 0.39
    cyclohexanone 2.43
    propylene glycol 0.22
    isopropyl acetate 0.32
    DMAc 11.44
    2-ethoxyethanol 1.18
    isopentanol 0.15
    n-heptane 0.01
    ethyl formate 0.37
    1,2-dichloroethane 0.46
    n-hexanol 0.19
    2-methoxyethanol 2.21
    isobutyl acetate 0.28
    tetrachloromethane 0.05
    n-pentyl acetate 0.74
    transcutol 1.59
    n-heptanol 0.32
    ethylbenzene 0.15
    MIBK 0.31
    2-propoxyethanol 2.45
    tert-butanol 0.2
    MTBE 0.15
    2-butoxyethanol 1.8
    propionic acid 0.62
    o-xylene 0.2
    formic acid 0.79
    diethyl ether 0.16
    m-xylene 0.12
    p-xylene 0.2
    chlorobenzene 0.19
    dimethyl carbonate 1.34
    n-octane 0.01
    formamide 1.4
    cyclopentanone 4.43
    2-pentanone 0.49
    anisole 0.51
    cyclopentyl methyl ether 0.72
    gamma-butyrolactone 5.17
    1-methoxy-2-propanol 1.37
    pyridine 2.34
    3-pentanone 0.6
    furfural 3.49
    n-dodecane 0.01
    diethylene glycol 2.35
    diisopropyl ether 0.04
    tert-amyl alcohol 0.23
    acetylacetone 1.01
    n-hexadecane 0.01
    acetophenone 1.09
    methyl propionate 0.99
    isopentyl acetate 0.64
    trichloroethylene 1.2
    n-nonanol 0.34
    cyclohexanol 0.26
    benzyl alcohol 0.61
    2-ethylhexanol 0.18
    isooctanol 0.26
    dipropyl ether 0.27
    1,2-dichlorobenzene 0.27
    ethyl lactate 0.71
    propylene carbonate 1.36
    n-methylformamide 1.41
    2-pentanol 0.09
    n-pentane 0.0
    1-propoxy-2-propanol 1.38
    1-methoxy-2-propyl acetate 1.59
    2-(2-methoxypropoxy) propanol 1.85
    mesitylene 0.07
    ε-caprolactone 2.38
    p-cymene 0.14
    epichlorohydrin 3.65
    1,1,1-trichloroethane 0.21
    2-aminoethanol 0.4
    morpholine-4-carbaldehyde 8.1
    sulfolane 12.35
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.21
    n-hexyl acetate 0.79
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.84
    sec-butyl acetate 0.35
    tert-butyl acetate 0.51
    decalin 0.01
    glycerin 1.26
    diglyme 3.34
    acrylic acid 1.06
    isopropyl myristate 0.4
    n-butyric acid 0.46
    acetyl acetate 0.39
    di(2-ethylhexyl) phthalate 0.74
    ethyl propionate 0.66
    nitromethane 2.17
    1,2-diethoxyethane 0.66
    benzonitrile 0.62
    trioctyl phosphate 0.59
    1-bromopropane 0.15
    gamma-valerolactone 7.64
    n-decanol 0.25
    triethyl phosphate 0.82
    4-methyl-2-pentanol 0.07
    propionitrile 0.48
    vinylene carbonate 1.32
    1,1,2-trichlorotrifluoroethane 4.77
    DMS 1.43
    cumene 0.1
    2-octanol 0.18
    2-hexanone 0.68
    octyl acetate 0.63
    limonene 0.14
    1,2-dimethoxyethane 2.56
    ethyl orthosilicate 0.63
    tributyl phosphate 0.53
    diacetone alcohol 1.23
    N,N-dimethylaniline 0.5
    acrylonitrile 1.05
    aniline 0.5
    1,3-propanediol 0.6
    bromobenzene 0.16
    dibromomethane 0.2
    1,1,2,2-tetrachloroethane 1.01
    2-methyl-cyclohexyl acetate 0.83
    tetrabutyl urea 1.18
    diisobutyl methanol 0.1
    2-phenylethanol 0.84
    styrene 0.15
    dioctyl adipate 0.84
    dimethyl sulfate 3.96
    ethyl butyrate 0.59
    methyl lactate 1.31
    butyl lactate 0.8
    diethyl carbonate 0.59
    propanediol butyl ether 0.96
    triethyl orthoformate 0.78
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 1.55
    morpholine 2.81
    tert-butylamine 0.07
    n-dodecanol 0.18
    dimethoxymethane 1.88
    ethylene carbonate 1.07
    cyrene 3.11
    2-ethoxyethyl acetate 1.28
    2-ethylhexyl acetate 0.59
    1,2,4-trichlorobenzene 0.55
    4-methylpyridine 1.33
    dibutyl ether 0.24
    2,6-dimethyl-4-heptanol 0.1
    DEF 1.65
    dimethyl isosorbide 3.8
    tetrachloroethylene 0.73
    eugenol 1.83
    triacetin 1.2
    span 80 1.37
    1,4-butanediol 0.24
    1,1-dichloroethane 0.16
    2-methyl-1-pentanol 0.18
    methyl formate 0.94
    2-methyl-1-butanol 0.17
    n-decane 0.02
    butyronitrile 0.27
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.11
    1-chlorotetradecane 0.06
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 0.44
    tetrahydropyran 0.75
    tert-amyl methyl ether 0.22
    2,5,8-trioxanonane 3.14
    1-hexene 0.05
    2-isopropoxyethanol 0.77
    2,2,2-trifluoroethanol 0.58
    methyl butyrate 0.8

    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