Protovanol

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  • Identifiers

    CAS number
    8047-24-3

    Molecular formula
    C111H94Cl3F3N18O12

    SMILES
    CC1=CC=C(C=C1)CC(=O)C2C3=CC=CC(=C3C(CN2C(=O)C=CC4=C(C=CC(=C4F)Cl)N5C=NN=N5)(C)C)C6=CC=C(C=C6)C(=O)NC.CC1=CC=C(C=C1)CC(=O)C2C3=CC=CC(=C3C(CN2C(=O)C=CC4=C(C=CC(=C4F)Cl)N5C=NN=N5)(C)C)C6=CC=C(C=C6)[N+](=O)[O-].CC1(CN(C(C2=CC=CC(=C21)C3=CC=C(C=C3)C(=O)N)C(=O)CC4=CC=C(C=C4)C(=O)O)C(=O)C=CC5=C(C=CC(=C5F)Cl)N6C=NN=N6)C

    Safety labels

    Explosive
    Explosive

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 41.11%
    Grape 36.2%
    Fruity 34.19%
    Savory 25.85%
    Cooked 24.98%
    Neroli 24.76%
    Citrus 23.31%
    Fatty 22.73%
    Bitter 22.51%
    Animal 22.26%

     

    Flavor
    Bitter 91.99%
    Odorless 35.64%
    Bland 21.81%
    Nitrile 19.65%
    Sweet-like 19.19%
    Very strong 18.81%
    Cedarleaf 18.73%
    Indole 18.41%
    Orange flower 18.38%
    Bread crust 18.12%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    4.62 (weak acid)

    Molecular weight
    2035.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2230°C

    Flash point

    • 287.46 ˚C est.

  • Synonyms

    • 8047-24-3
    • Vanilla tincture
    • Protovanol
    • Vanilla flavor
    • Vanilla resinoid
    • Vanilla Absolute
    • Vanilla bean oil
    • Vanilla, absolute
    • Vanilla, tincture
    • Vanilla bean oleoresin
    • RefChem:870048
    • Vanilla extract, ten-fold
    • DTXSID001029706
    • Vanilla extract (Vanilla fragrans)
    • EINECS 232-463-1
    • Vanilla oleoresin (Vanilla fragrans)
    • 232-463-1
    • 8047-24-3

  • Applications

    Protovanol (CAS 8047-24-3) is typically used as an intermediate in the synthesis of specialty chemicals for industries such as dyes and polymers; it may function as a solvent or processing aid in industrial manufacturing; it can act as a stabilizer or chelating agent in coatings and inks; it may be evaluated for fragrance or cosmetic formulations as a component or additive; and it can be employed in cleaning products as a processing aid.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.27
    methanol 3.45
    isopropanol 0.46
    water 0.0
    ethyl acetate 0.84
    n-propanol 1.3
    acetone 2.11
    n-butanol 0.83
    acetonitrile 0.82
    DMF 11.42
    toluene 0.3
    isobutanol 0.6
    1,4-dioxane 1.81
    methyl acetate 1.51
    THF 4.24
    2-butanone 3.44
    n-pentanol 0.79
    sec-butanol 0.7
    n-hexane 0.01
    ethylene glycol 0.88
    NMP 13.78
    cyclohexane 0.0
    DMSO 4.03
    n-butyl acetate 0.54
    n-octanol 0.37
    chloroform 4.16
    n-propyl acetate 0.9
    acetic acid 4.26
    dichloromethane 3.51
    cyclohexanone 3.97
    propylene glycol 1.72
    isopropyl acetate 0.46
    DMAc 16.04
    2-ethoxyethanol 4.74
    isopentanol 0.46
    n-heptane 0.01
    ethyl formate 1.84
    1,2-dichloroethane 1.08
    n-hexanol 0.3
    2-methoxyethanol 7.09
    isobutyl acetate 0.46
    tetrachloromethane 0.15
    n-pentyl acetate 1.17
    transcutol 4.51
    n-heptanol 0.45
    ethylbenzene 0.12
    MIBK 0.65
    2-propoxyethanol 3.53
    tert-butanol 0.24
    MTBE 0.25
    2-butoxyethanol 3.39
    propionic acid 2.01
    o-xylene 0.14
    formic acid 4.38
    diethyl ether 0.3
    m-xylene 0.14
    p-xylene 0.17
    chlorobenzene 0.61
    dimethyl carbonate 1.27
    n-octane 0.0
    formamide 4.45
    cyclopentanone 6.15
    2-pentanone 1.64
    anisole 0.79
    cyclopentyl methyl ether 0.51
    gamma-butyrolactone 5.91
    1-methoxy-2-propanol 4.26
    pyridine 3.69
    3-pentanone 1.21
    furfural 9.43
    n-dodecane 0.0
    diethylene glycol 2.71
    diisopropyl ether 0.03
    tert-amyl alcohol 0.44
    acetylacetone 2.1
    n-hexadecane 0.01
    acetophenone 1.5
    methyl propionate 1.58
    isopentyl acetate 0.46
    trichloroethylene 5.4
    n-nonanol 0.41
    cyclohexanol 0.34
    benzyl alcohol 1.8
    2-ethylhexanol 0.18
    isooctanol 0.34
    dipropyl ether 0.25
    1,2-dichlorobenzene 0.51
    ethyl lactate 1.52
    propylene carbonate 2.14
    n-methylformamide 6.25
    2-pentanol 0.28
    n-pentane 0.01
    1-propoxy-2-propanol 1.94
    1-methoxy-2-propyl acetate 1.33
    2-(2-methoxypropoxy) propanol 2.49
    mesitylene 0.04
    ε-caprolactone 3.59
    p-cymene 0.07
    epichlorohydrin 6.6
    1,1,1-trichloroethane 0.5
    2-aminoethanol 1.95
    morpholine-4-carbaldehyde 11.7
    sulfolane 7.61
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.09
    n-hexyl acetate 0.95
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.0
    sec-butyl acetate 0.44
    tert-butyl acetate 0.39
    decalin 0.0
    glycerin 3.76
    diglyme 5.36
    acrylic acid 3.19
    isopropyl myristate 0.24
    n-butyric acid 1.98
    acetyl acetate 0.57
    di(2-ethylhexyl) phthalate 0.71
    ethyl propionate 0.7
    nitromethane 7.22
    1,2-diethoxyethane 0.95
    benzonitrile 1.26
    trioctyl phosphate 0.37
    1-bromopropane 0.39
    gamma-valerolactone 18.6
    n-decanol 0.24
    triethyl phosphate 0.37
    4-methyl-2-pentanol 0.13
    propionitrile 0.92
    vinylene carbonate 3.11
    1,1,2-trichlorotrifluoroethane 12.59
    DMS 0.86
    cumene 0.07
    2-octanol 0.25
    2-hexanone 1.47
    octyl acetate 0.47
    limonene 0.08
    1,2-dimethoxyethane 4.88
    ethyl orthosilicate 0.32
    tributyl phosphate 0.36
    diacetone alcohol 1.53
    N,N-dimethylaniline 0.46
    acrylonitrile 2.07
    aniline 0.84
    1,3-propanediol 2.12
    bromobenzene 0.44
    dibromomethane 1.19
    1,1,2,2-tetrachloroethane 3.17
    2-methyl-cyclohexyl acetate 0.49
    tetrabutyl urea 0.81
    diisobutyl methanol 0.07
    2-phenylethanol 0.97
    styrene 0.17
    dioctyl adipate 0.69
    dimethyl sulfate 2.24
    ethyl butyrate 0.58
    methyl lactate 2.94
    butyl lactate 1.9
    diethyl carbonate 0.39
    propanediol butyl ether 3.31
    triethyl orthoformate 0.55
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 1.48
    morpholine 2.92
    tert-butylamine 0.07
    n-dodecanol 0.13
    dimethoxymethane 4.07
    ethylene carbonate 1.74
    cyrene 4.9
    2-ethoxyethyl acetate 2.7
    2-ethylhexyl acetate 0.37
    1,2,4-trichlorobenzene 1.02
    4-methylpyridine 2.56
    dibutyl ether 0.23
    2,6-dimethyl-4-heptanol 0.07
    DEF 2.75
    dimethyl isosorbide 2.86
    tetrachloroethylene 1.74
    eugenol 2.31
    triacetin 1.78
    span 80 2.13
    1,4-butanediol 1.14
    1,1-dichloroethane 0.79
    2-methyl-1-pentanol 0.54
    methyl formate 4.43
    2-methyl-1-butanol 0.68
    n-decane 0.01
    butyronitrile 0.86
    3,7-dimethyl-1-octanol 0.21
    1-chlorooctane 0.1
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.63
    tetrahydropyran 0.68
    tert-amyl methyl ether 0.29
    2,5,8-trioxanonane 3.4
    1-hexene 0.06
    2-isopropoxyethanol 2.11
    2,2,2-trifluoroethanol 1.62
    methyl butyrate 1.32

    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