Ternatin

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  • Identifiers

    CAS number
    571-71-1

    Molecular formula
    C19H18O8

    SMILES
    COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 63.45%
    Vanilla 55.99%
    Spicy 53.99%
    Smoky 47.57%
    Woody 43.07%
    Balsamic 42.95%
    Sweet 42.8%
    Burnt 41.69%
    Powdery 35.9%
    Clove 31.56%

     

    Flavor
    Bitter 77.07%
    Bland 26.29%
    Eugenol 23.02%
    Parsley 22.7%
    Odorless 20.71%
    Sweet-like 20.32%
    Ham 20.18%
    Allspice 19.95%
    Cedarleaf 19.84%
    Lovage 19.49%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.82 (weak base)

    Molecular weight
    374.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    874°C

    Flash point

    • 213.89 ˚C est.

  • Synonyms

    • Ternatin
    • Ternatin (flavonoid)
    • 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxychromen-4-one
    • G60G0VQS3I
    • NSC-640328
    • NSC-678107
    • 5,4'-Dihydroxy-3,7,8,3'-tetramethoxyflavone
    • TERNATIN (FLAVONE)
    • UNII-G60G0VQS3I
    • NSC 640328
    • NSC 678107
    • DTXSID40205714
    • 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-4H-1-benzopyran-4-one
    • FLAVONE, 4',5-DIHYDROXY-3,3',7,8-TETRAMETHOXY-
    • RefChem:188007
    • DTXCID70128205
    • 571-71-1
    • 4',5-Dihydroxy-3,3',7,8-tetramethoxyflavone
    • NSC640328
    • Gossypetin 3,7,8,3'-tetramethyl ether
    • NSC678107
    • 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-
    • CHEMBL73991
    • SCHEMBL1304220
    • 5,7,8,3'-tetramethoxyflavone
    • SCHEMBL30731678
    • CHEBI:193934
    • LMPK12113247
    • MFCD16038516
    • 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one
    • AKOS015900628
    • NCI60_013438
    • NCI60_027978
    • 4',5-dihydroxy-3,3',7,8-tetramethoxy-flavone
    • 4H-1-Benzopyran-4-one,7,8-trimethoxy-2-(3-hydroxy-4-methoxyphenyl)-
    • 5-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3,7,8-trimethoxy-chromen-4-one
    • 571-71-1

  • Applications

    Ternatin (CAS 571-71-1) is used in several industrial applications as an odorant and fragrance ingredient, often serving as a fixative in perfumery; it is commonly evaluated for use in cosmetics and personal care products as a fragrance component; it may be employed in household cleaning products to impart or stabilize fragrance; in coatings, inks and industrial formulations it can function as a solvent or processing aid; and in polymer and plastics manufacturing it may be used as a processing aid or intermediate, subject to formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.16
    methanol 0.17
    isopropanol 0.18
    water 0.0
    ethyl acetate 0.97
    n-propanol 0.3
    acetone 0.48
    n-butanol 0.28
    acetonitrile 0.43
    DMF 5.33
    toluene 0.07
    isobutanol 0.27
    1,4-dioxane 0.87
    methyl acetate 1.26
    THF 2.86
    2-butanone 1.16
    n-pentanol 0.28
    sec-butanol 0.36
    n-hexane 0.02
    ethylene glycol 0.28
    NMP 16.5
    cyclohexane 0.02
    DMSO 8.26
    n-butyl acetate 1.1
    n-octanol 0.3
    chloroform 1.63
    n-propyl acetate 0.81
    acetic acid 1.9
    dichloromethane 2.4
    cyclohexanone 2.19
    propylene glycol 0.22
    isopropyl acetate 0.62
    DMAc 12.32
    2-ethoxyethanol 1.6
    isopentanol 0.34
    n-heptane 0.04
    ethyl formate 0.69
    1,2-dichloroethane 1.64
    n-hexanol 0.35
    2-methoxyethanol 2.34
    isobutyl acetate 0.44
    tetrachloromethane 0.2
    n-pentyl acetate 0.99
    transcutol 4.49
    n-heptanol 0.38
    ethylbenzene 0.09
    MIBK 0.55
    2-propoxyethanol 2.69
    tert-butanol 0.38
    MTBE 0.34
    2-butoxyethanol 1.83
    propionic acid 1.37
    o-xylene 0.13
    formic acid 1.15
    diethyl ether 0.32
    m-xylene 0.08
    p-xylene 0.13
    chlorobenzene 0.21
    dimethyl carbonate 1.93
    n-octane 0.02
    formamide 2.44
    cyclopentanone 3.75
    2-pentanone 0.67
    anisole 0.33
    cyclopentyl methyl ether 0.85
    gamma-butyrolactone 7.18
    1-methoxy-2-propanol 1.74
    pyridine 1.22
    3-pentanone 0.93
    furfural 5.43
    n-dodecane 0.02
    diethylene glycol 2.72
    diisopropyl ether 0.11
    tert-amyl alcohol 0.63
    acetylacetone 1.4
    n-hexadecane 0.02
    acetophenone 1.01
    methyl propionate 1.79
    isopentyl acetate 1.19
    trichloroethylene 3.9
    n-nonanol 0.39
    cyclohexanol 0.5
    benzyl alcohol 0.51
    2-ethylhexanol 0.45
    isooctanol 0.42
    dipropyl ether 0.58
    1,2-dichlorobenzene 0.5
    ethyl lactate 1.16
    propylene carbonate 2.54
    n-methylformamide 1.85
    2-pentanol 0.23
    n-pentane 0.02
    1-propoxy-2-propanol 1.93
    1-methoxy-2-propyl acetate 2.51
    2-(2-methoxypropoxy) propanol 2.83
    mesitylene 0.06
    ε-caprolactone 2.81
    p-cymene 0.26
    epichlorohydrin 5.82
    1,1,1-trichloroethane 0.7
    2-aminoethanol 0.42
    morpholine-4-carbaldehyde 8.7
    sulfolane 18.05
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 1.4
    n-hexyl acetate 1.04
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 2.45
    sec-butyl acetate 0.58
    tert-butyl acetate 0.97
    decalin 0.04
    glycerin 1.38
    diglyme 6.27
    acrylic acid 2.07
    isopropyl myristate 0.46
    n-butyric acid 1.11
    acetyl acetate 0.91
    di(2-ethylhexyl) phthalate 0.78
    ethyl propionate 1.11
    nitromethane 5.83
    1,2-diethoxyethane 1.12
    benzonitrile 0.52
    trioctyl phosphate 0.62
    1-bromopropane 0.47
    gamma-valerolactone 6.67
    n-decanol 0.29
    triethyl phosphate 1.62
    4-methyl-2-pentanol 0.19
    propionitrile 0.59
    vinylene carbonate 2.27
    1,1,2-trichlorotrifluoroethane 10.16
    DMS 2.13
    cumene 0.11
    2-octanol 0.26
    2-hexanone 0.74
    octyl acetate 0.63
    limonene 0.4
    1,2-dimethoxyethane 2.86
    ethyl orthosilicate 1.33
    tributyl phosphate 0.81
    diacetone alcohol 1.98
    N,N-dimethylaniline 0.56
    acrylonitrile 1.19
    aniline 0.36
    1,3-propanediol 0.67
    bromobenzene 0.18
    dibromomethane 0.93
    1,1,2,2-tetrachloroethane 3.39
    2-methyl-cyclohexyl acetate 1.35
    tetrabutyl urea 1.4
    diisobutyl methanol 0.32
    2-phenylethanol 0.82
    styrene 0.08
    dioctyl adipate 1.05
    dimethyl sulfate 7.42
    ethyl butyrate 1.17
    methyl lactate 2.06
    butyl lactate 1.33
    diethyl carbonate 1.11
    propanediol butyl ether 1.14
    triethyl orthoformate 1.44
    p-tert-butyltoluene 0.25
    methyl 4-tert-butylbenzoate 2.32
    morpholine 1.75
    tert-butylamine 0.18
    n-dodecanol 0.21
    dimethoxymethane 2.29
    ethylene carbonate 1.65
    cyrene 4.22
    2-ethoxyethyl acetate 1.95
    2-ethylhexyl acetate 1.05
    1,2,4-trichlorobenzene 0.86
    4-methylpyridine 0.73
    dibutyl ether 0.42
    2,6-dimethyl-4-heptanol 0.32
    DEF 2.78
    dimethyl isosorbide 6.3
    tetrachloroethylene 2.23
    eugenol 2.2
    triacetin 2.26
    span 80 1.68
    1,4-butanediol 0.27
    1,1-dichloroethane 0.53
    2-methyl-1-pentanol 0.45
    methyl formate 1.45
    2-methyl-1-butanol 0.42
    n-decane 0.03
    butyronitrile 0.37
    3,7-dimethyl-1-octanol 0.36
    1-chlorooctane 0.18
    1-chlorotetradecane 0.09
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.03
    cyclooctane 0.01
    cyclopentanol 0.72
    tetrahydropyran 0.58
    tert-amyl methyl ether 0.59
    2,5,8-trioxanonane 4.56
    1-hexene 0.08
    2-isopropoxyethanol 1.14
    2,2,2-trifluoroethanol 1.94
    methyl butyrate 1.37

    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