Phomarin

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  • Identifiers

    CAS number
    6866-87-1

    Molecular formula
    C15H10O4

    SMILES
    CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 51.85%
    Odorless 47.53%
    Sweet 29.1%
    Burnt 28.39%
    Spicy 27.74%
    Dry 26.94%
    Bitter 26.89%
    Woody 24.63%
    Balsamic 24.49%
    Medicinal 24.04%

     

    Flavor
    Bitter 95.9%
    Odorless 22.22%
    Cedarleaf 19.1%
    Nitrile 19.08%
    Lovage 19.06%
    Very strong 18.89%
    Indole 18.51%
    Sweet-like 18.48%
    Parsley 18.05%
    Ripe apricot 17.95%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    9.24 (weak base)

    Molecular weight
    254.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    547°C

    Melting point expt.

    • 258 - 260 °C

    Flash point

    • 252.51 ˚C est.

  • Synonyms

    • Phomarin
    • Digitoemodin
    • 6866-87-1
    • 1,6-Dihydroxy-3-methyl-9,10-anthracenedione
    • 1,6-DIHYDROXY-3-METHYLANTHRACENE-9,10-DIONE
    • Digitemodin
    • 1,6-Dihydroxy-3-methylanthraquinone
    • Anthraquinone, 1,6-dihydroxy-3-methyl-
    • P8SXQ8DG6J
    • 9,10-Anthracenedione, 1,6-dihydroxy-3-methyl-
    • orb2814386
    • SCHEMBL2455238
    • SCHEMBL29359874
    • SCHEMBL29360538
    • CHEBI:174349
    • DTXSID601260847
    • 3-methyl-1,6-dihydroxy-anthraquinone
    • HY-169790
    • 1,6-Dihydroxy-3-methyl-9,10-anthracenedione, 9CI
    • 3-METHYL-1,6-BIS(OXIDANYL)ANTHRACENE-9,10-DIONE
    • 6866-87-1

  • Applications

    Phomarin (CAS 6866-87-1) is an organic compound that may be used as an intermediate in chemical synthesis and various industrial processing steps; it can function as a solvent or processing aid in certain formulations. In fragrance and cosmetics, phomarin may be considered a fragrance component or odorant additive; in the plastics and rubber sectors, it may serve as an intermediate or additive for polymer formulations. Additionally, it may be evaluated for applications in coatings, inks, and related finished materials as a carrier or processing aid.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.29
    methanol 0.54
    isopropanol 1.2
    water 0.0
    ethyl acetate 3.33
    n-propanol 1.17
    acetone 4.65
    n-butanol 1.39
    acetonitrile 2.05
    DMF 52.74
    toluene 2.21
    isobutanol 0.88
    1,4-dioxane 13.02
    methyl acetate 4.28
    THF 47.33
    2-butanone 5.16
    n-pentanol 1.79
    sec-butanol 0.79
    n-hexane 0.01
    ethylene glycol 1.68
    NMP 36.91
    cyclohexane 0.02
    DMSO 32.84
    n-butyl acetate 8.64
    n-octanol 5.17
    chloroform 0.71
    n-propyl acetate 5.76
    acetic acid 3.65
    dichloromethane 0.82
    cyclohexanone 14.44
    propylene glycol 1.46
    isopropyl acetate 5.16
    DMAc 56.95
    2-ethoxyethanol 8.88
    isopentanol 2.51
    n-heptane 0.05
    ethyl formate 2.62
    1,2-dichloroethane 1.48
    n-hexanol 3.87
    2-methoxyethanol 17.72
    isobutyl acetate 6.03
    tetrachloromethane 0.12
    n-pentyl acetate 8.22
    transcutol 26.51
    n-heptanol 5.79
    ethylbenzene 1.99
    MIBK 7.61
    2-propoxyethanol 23.31
    tert-butanol 4.88
    MTBE 1.95
    2-butoxyethanol 15.23
    propionic acid 2.32
    o-xylene 2.08
    formic acid 2.44
    diethyl ether 0.92
    m-xylene 2.81
    p-xylene 2.62
    chlorobenzene 1.66
    dimethyl carbonate 8.95
    n-octane 0.07
    formamide 7.21
    cyclopentanone 26.36
    2-pentanone 5.16
    anisole 8.3
    cyclopentyl methyl ether 7.22
    gamma-butyrolactone 23.89
    1-methoxy-2-propanol 15.56
    pyridine 11.61
    3-pentanone 3.06
    furfural 21.98
    n-dodecane 0.26
    diethylene glycol 22.58
    diisopropyl ether 0.75
    tert-amyl alcohol 2.52
    acetylacetone 14.19
    n-hexadecane 0.31
    acetophenone 12.17
    methyl propionate 5.18
    isopentyl acetate 10.85
    trichloroethylene 4.89
    n-nonanol 5.85
    cyclohexanol 1.93
    benzyl alcohol 8.32
    2-ethylhexanol 4.31
    isooctanol 5.58
    dipropyl ether 3.55
    1,2-dichlorobenzene 2.52
    ethyl lactate 7.29
    propylene carbonate 10.71
    n-methylformamide 8.23
    2-pentanol 0.97
    n-pentane 0.01
    1-propoxy-2-propanol 15.78
    1-methoxy-2-propyl acetate 18.77
    2-(2-methoxypropoxy) propanol 18.21
    mesitylene 1.74
    ε-caprolactone 13.61
    p-cymene 3.14
    epichlorohydrin 23.17
    1,1,1-trichloroethane 1.14
    2-aminoethanol 2.4
    morpholine-4-carbaldehyde 40.76
    sulfolane 41.94
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 8.39
    n-hexyl acetate 9.68
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 20.33
    sec-butyl acetate 5.3
    tert-butyl acetate 11.13
    decalin 0.14
    glycerin 7.36
    diglyme 34.06
    acrylic acid 3.66
    isopropyl myristate 6.01
    n-butyric acid 3.8
    acetyl acetate 4.17
    di(2-ethylhexyl) phthalate 7.41
    ethyl propionate 5.62
    nitromethane 11.8
    1,2-diethoxyethane 9.45
    benzonitrile 8.55
    trioctyl phosphate 6.1
    1-bromopropane 0.45
    gamma-valerolactone 38.57
    n-decanol 4.76
    triethyl phosphate 7.35
    4-methyl-2-pentanol 2.04
    propionitrile 2.81
    vinylene carbonate 10.29
    1,1,2-trichlorotrifluoroethane 18.22
    DMS 12.1
    cumene 1.98
    2-octanol 4.14
    2-hexanone 7.36
    octyl acetate 7.43
    limonene 2.96
    1,2-dimethoxyethane 25.34
    ethyl orthosilicate 6.71
    tributyl phosphate 5.88
    diacetone alcohol 21.94
    N,N-dimethylaniline 8.09
    acrylonitrile 6.71
    aniline 4.89
    1,3-propanediol 5.01
    bromobenzene 1.43
    dibromomethane 0.36
    1,1,2,2-tetrachloroethane 4.45
    2-methyl-cyclohexyl acetate 10.02
    tetrabutyl urea 10.42
    diisobutyl methanol 3.87
    2-phenylethanol 13.65
    styrene 1.78
    dioctyl adipate 8.84
    dimethyl sulfate 19.94
    ethyl butyrate 7.08
    methyl lactate 9.77
    butyl lactate 8.3
    diethyl carbonate 6.08
    propanediol butyl ether 10.12
    triethyl orthoformate 8.19
    p-tert-butyltoluene 3.04
    methyl 4-tert-butylbenzoate 16.25
    morpholine 15.81
    tert-butylamine 1.47
    n-dodecanol 3.7
    dimethoxymethane 25.18
    ethylene carbonate 7.53
    cyrene 21.42
    2-ethoxyethyl acetate 12.21
    2-ethylhexyl acetate 8.35
    1,2,4-trichlorobenzene 4.18
    4-methylpyridine 11.32
    dibutyl ether 4.38
    2,6-dimethyl-4-heptanol 3.87
    DEF 11.32
    dimethyl isosorbide 35.82
    tetrachloroethylene 2.04
    eugenol 18.15
    triacetin 11.62
    span 80 12.3
    1,4-butanediol 1.92
    1,1-dichloroethane 0.63
    2-methyl-1-pentanol 2.65
    methyl formate 6.45
    2-methyl-1-butanol 1.44
    n-decane 0.33
    butyronitrile 2.67
    3,7-dimethyl-1-octanol 5.32
    1-chlorooctane 2.14
    1-chlorotetradecane 1.26
    n-nonane 0.19
    undecane 0.29
    tert-butylcyclohexane 0.17
    cyclooctane 0.02
    cyclopentanol 2.47
    tetrahydropyran 4.34
    tert-amyl methyl ether 2.47
    2,5,8-trioxanonane 30.56
    1-hexene 0.19
    2-isopropoxyethanol 7.72
    2,2,2-trifluoroethanol 2.51
    methyl butyrate 7.13

    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