Castacrenin C

Overview IFRA Request a quote

  • Identifiers

    CAS number
    173450-72-1

    Molecular formula
    C27H18O17

    SMILES
    C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4C5=C(C(=C(C6=C5C(=O)OC(=C6)C(C(C(CO)O)O)O)O)O)O)O)O)OC2=O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.56%
    Burnt 24.5%
    Phenolic 22.13%
    Savory 17.12%
    Milky 16.52%
    Bitter 15.02%
    Balsamic 14.08%
    Dry 13.35%
    Caramellic 13.18%
    Dairy 12.47%

     

    Flavor
    Bitter 84.3%
    Odorless 46.45%
    Bland 32.61%
    Sweet-like 24.73%
    Mild 21.51%
    Very mild 21.3%
    Cedarleaf 18.74%
    Nitrile 18.45%
    Rotten 18.22%
    Parsley 18.07%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -1.1

    pKa est.
    6.26 (neutral)

    Molecular weight
    614.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5775°C

    Melting point expt.

    • 240 - 243 °C

    Flash point

    • 432.95 ˚C est.

  • Synonyms

    • Castacrenin C
    • 173450-72-1
    • 6,7,13,14-tetrahydroxy-5-(5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl)-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
    • 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
    • RefChem:123945
    • DTXSID601317597
    • 2,3,7,8-Tetrahydroxy-1-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)-1H-2-benzopyran-8-yl][1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione
    • 173450-72-1

  • Applications

    Castacrenin C (CAS 173450-72-1) is primarily considered as an organic intermediate with potential applications across multiple industries. In perfumery and cosmetics, it may be evaluated as a fragrance ingredient or odorant based on its aroma profile. In industrial manufacturing, it can serve as a solvent or processing aid for formulation and synthesis steps. It may be used as an intermediate in organic synthesis to enable chemical transformations toward target compounds. In coatings and inks, it can function as a component in solvent systems or as a processing solvent that supports formulation and processing. Additionally, in cleaning formulations, it may be used as a solvent or blending component, subject to formulation requirements and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.13
    methanol 10.62
    isopropanol 7.77
    water 0.65
    ethyl acetate 1.73
    n-propanol 8.5
    acetone 4.11
    n-butanol 2.99
    acetonitrile 1.16
    DMF 79.18
    toluene 0.19
    isobutanol 2.47
    1,4-dioxane 14.43
    methyl acetate 5.07
    THF 23.45
    2-butanone 5.18
    n-pentanol 1.38
    sec-butanol 5.18
    n-hexane 0.02
    ethylene glycol 43.01
    NMP 67.52
    cyclohexane 0.04
    DMSO 68.44
    n-butyl acetate 0.89
    n-octanol 1.37
    chloroform 0.11
    n-propyl acetate 0.93
    acetic acid 28.61
    dichloromethane 0.2
    cyclohexanone 3.23
    propylene glycol 40.56
    isopropyl acetate 0.85
    DMAc 70.9
    2-ethoxyethanol 27.19
    isopentanol 1.03
    n-heptane 0.05
    ethyl formate 2.6
    1,2-dichloroethane 0.29
    n-hexanol 0.8
    2-methoxyethanol 79.57
    isobutyl acetate 0.2
    tetrachloromethane 0.03
    n-pentyl acetate 1.35
    transcutol 23.24
    n-heptanol 1.39
    ethylbenzene 0.05
    MIBK 0.36
    2-propoxyethanol 15.26
    tert-butanol 3.41
    MTBE 1.02
    2-butoxyethanol 10.49
    propionic acid 13.13
    o-xylene 0.14
    formic acid 50.72
    diethyl ether 1.72
    m-xylene 0.08
    p-xylene 0.06
    chlorobenzene 0.05
    dimethyl carbonate 5.35
    n-octane 0.04
    formamide 55.16
    cyclopentanone 9.74
    2-pentanone 1.61
    anisole 0.41
    cyclopentyl methyl ether 2.64
    gamma-butyrolactone 19.34
    1-methoxy-2-propanol 42.16
    pyridine 5.8
    3-pentanone 1.36
    furfural 10.32
    n-dodecane 0.03
    diethylene glycol 27.91
    diisopropyl ether 0.16
    tert-amyl alcohol 2.73
    acetylacetone 2.28
    n-hexadecane 0.03
    acetophenone 0.59
    methyl propionate 4.67
    isopentyl acetate 0.44
    trichloroethylene 0.39
    n-nonanol 1.35
    cyclohexanol 1.99
    benzyl alcohol 1.19
    2-ethylhexanol 0.28
    isooctanol 0.66
    dipropyl ether 1.08
    1,2-dichlorobenzene 0.03
    ethyl lactate 2.91
    propylene carbonate 3.12
    n-methylformamide 32.17
    2-pentanol 1.55
    n-pentane 0.04
    1-propoxy-2-propanol 9.97
    1-methoxy-2-propyl acetate 3.28
    2-(2-methoxypropoxy) propanol 6.15
    mesitylene 0.03
    ε-caprolactone 5.67
    p-cymene 0.06
    epichlorohydrin 8.19
    1,1,1-trichloroethane 0.05
    2-aminoethanol 38.26
    morpholine-4-carbaldehyde 66.88
    sulfolane 27.81
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 5.92
    n-hexyl acetate 1.38
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 11.67
    sec-butyl acetate 0.37
    tert-butyl acetate 0.75
    decalin 0.01
    glycerin 97.73
    diglyme 17.36
    acrylic acid 17.77
    isopropyl myristate 0.4
    n-butyric acid 4.91
    acetyl acetate 0.71
    di(2-ethylhexyl) phthalate 0.47
    ethyl propionate 0.9
    nitromethane 25.65
    1,2-diethoxyethane 2.79
    benzonitrile 0.31
    trioctyl phosphate 0.56
    1-bromopropane 0.15
    gamma-valerolactone 35.28
    n-decanol 0.86
    triethyl phosphate 0.46
    4-methyl-2-pentanol 0.32
    propionitrile 1.06
    vinylene carbonate 2.77
    1,1,2-trichlorotrifluoroethane 16.98
    DMS 1.7
    cumene 0.03
    2-octanol 0.87
    2-hexanone 0.72
    octyl acetate 0.91
    limonene 0.1
    1,2-dimethoxyethane 15.81
    ethyl orthosilicate 0.41
    tributyl phosphate 0.43
    diacetone alcohol 4.33
    N,N-dimethylaniline 0.38
    acrylonitrile 2.13
    aniline 1.4
    1,3-propanediol 31.18
    bromobenzene 0.02
    dibromomethane 0.08
    1,1,2,2-tetrachloroethane 0.44
    2-methyl-cyclohexyl acetate 0.35
    tetrabutyl urea 1.22
    diisobutyl methanol 0.15
    2-phenylethanol 0.71
    styrene 0.06
    dioctyl adipate 0.87
    dimethyl sulfate 10.1
    ethyl butyrate 0.66
    methyl lactate 15.04
    butyl lactate 3.1
    diethyl carbonate 0.45
    propanediol butyl ether 13.93
    triethyl orthoformate 0.99
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 1.5
    morpholine 33.14
    tert-butylamine 0.79
    n-dodecanol 0.54
    dimethoxymethane 22.91
    ethylene carbonate 2.06
    cyrene 7.07
    2-ethoxyethyl acetate 3.56
    2-ethylhexyl acetate 0.31
    1,2,4-trichlorobenzene 0.09
    4-methylpyridine 1.91
    dibutyl ether 0.64
    2,6-dimethyl-4-heptanol 0.15
    DEF 6.88
    dimethyl isosorbide 5.58
    tetrachloroethylene 0.31
    eugenol 2.02
    triacetin 2.5
    span 80 6.14
    1,4-butanediol 8.82
    1,1-dichloroethane 0.12
    2-methyl-1-pentanol 0.5
    methyl formate 18.32
    2-methyl-1-butanol 1.5
    n-decane 0.06
    butyronitrile 0.55
    3,7-dimethyl-1-octanol 0.37
    1-chlorooctane 0.15
    1-chlorotetradecane 0.06
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.0
    cyclooctane 0.02
    cyclopentanol 6.36
    tetrahydropyran 4.61
    tert-amyl methyl ether 0.99
    2,5,8-trioxanonane 11.15
    1-hexene 0.07
    2-isopropoxyethanol 8.54
    2,2,2-trifluoroethanol 12.56
    methyl butyrate 1.2

    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