Grandifloric acid

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  • Identifiers

    CAS number
    22338-69-8

    Molecular formula
    C20H30O3

    SMILES
    C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 70.87%
    Balsamic 45.64%
    Herbal 45.3%
    Camphoreous 40.49%
    Cedar 39.65%
    Spicy 38.4%
    Pine 37.09%
    Mint 36.49%
    Cooling 33.32%
    Amber 33.28%

     

    Flavor
    Bitter 51.77%
    Woody 25.09%
    Balsam 24.77%
    Spicy 24.37%
    Herbal 23.5%
    Minty 22.95%
    Cedarleaf 22.64%
    Ripe apricot 22.45%
    Sweet 22.44%
    Camphor 22.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.51 (neutral)

    Molecular weight
    318.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    475°C

    Flash point

    • 222.39 ˚C est.

  • Synonyms

    • Grandifloric acid
    • 22338-69-8
    • RefChem:922482
    • 15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylic acid
    • 15 alpha-hydroxy-ent-kaur-16-en-19-oic acid
    • (1R,4S,5R,9S,10S,13R,15S)-15-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
    • CCRIS 1516
    • NSC 332872
    • CHEMBL591464
    • orb1682470
    • CHEBI:81408
    • CHEBI:141145
    • CS-0024544
    • 15alpha-Hydroxy-ent-kaur-16-en-19-oic acid
    • C17956
    • 22338-69-8

  • Applications

    Grandifloric acid (CAS 22338-69-8) may be used as an intermediate in organic synthesis for specialty chemicals; in the fragrance and flavor sector, it may be evaluated as a fragrance-related building block or component for related compounds; in cosmetics and personal care, it may serve as a pH modifier or stabilizer precursor in formulations; in coatings and inks, it may act as an acid catalyst precursor or crosslinking aid for resin systems; in cleaning formulations, it could be used as an acid additive for pH adjustment or surface pretreatment, subject to regulatory constraints and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 75.3
    methanol 154.41
    isopropanol 105.39
    water 0.47
    ethyl acetate 33.45
    n-propanol 76.32
    acetone 60.42
    n-butanol 71.68
    acetonitrile 21.56
    DMF 182.05
    toluene 43.02
    isobutanol 43.0
    1,4-dioxane 150.07
    methyl acetate 20.98
    THF 490.11
    2-butanone 36.16
    n-pentanol 16.88
    sec-butanol 19.69
    n-hexane 0.33
    ethylene glycol 21.5
    NMP 40.3
    cyclohexane 0.97
    DMSO 108.08
    n-butyl acetate 27.2
    n-octanol 8.51
    chloroform 73.93
    n-propyl acetate 14.93
    acetic acid 35.63
    dichloromethane 42.39
    cyclohexanone 65.49
    propylene glycol 19.0
    isopropyl acetate 41.3
    DMAc 56.87
    2-ethoxyethanol 54.98
    isopentanol 54.09
    n-heptane 0.43
    ethyl formate 20.4
    1,2-dichloroethane 30.69
    n-hexanol 33.22
    2-methoxyethanol 188.68
    isobutyl acetate 14.07
    tetrachloromethane 9.85
    n-pentyl acetate 23.6
    transcutol 105.92
    n-heptanol 18.96
    ethylbenzene 9.9
    MIBK 44.83
    2-propoxyethanol 138.55
    tert-butanol 81.5
    MTBE 20.27
    2-butoxyethanol 63.81
    propionic acid 19.49
    o-xylene 16.15
    formic acid 32.28
    diethyl ether 28.36
    m-xylene 31.9
    p-xylene 10.94
    chlorobenzene 28.04
    dimethyl carbonate 31.44
    n-octane 0.3
    formamide 54.23
    cyclopentanone 132.13
    2-pentanone 53.28
    anisole 26.12
    cyclopentyl methyl ether 63.52
    gamma-butyrolactone 105.25
    1-methoxy-2-propanol 178.27
    pyridine 86.82
    3-pentanone 21.87
    furfural 83.85
    n-dodecane 0.22
    diethylene glycol 114.09
    diisopropyl ether 8.85
    tert-amyl alcohol 17.9
    acetylacetone 72.89
    n-hexadecane 0.28
    acetophenone 25.17
    methyl propionate 31.78
    isopentyl acetate 31.21
    trichloroethylene 69.78
    n-nonanol 9.84
    cyclohexanol 28.81
    benzyl alcohol 32.68
    2-ethylhexanol 10.76
    isooctanol 15.25
    dipropyl ether 11.89
    1,2-dichlorobenzene 22.43
    ethyl lactate 17.79
    propylene carbonate 38.76
    n-methylformamide 91.15
    2-pentanol 26.92
    n-pentane 0.72
    1-propoxy-2-propanol 80.71
    1-methoxy-2-propyl acetate 69.97
    2-(2-methoxypropoxy) propanol 38.72
    mesitylene 15.56
    ε-caprolactone 42.86
    p-cymene 7.48
    epichlorohydrin 133.12
    1,1,1-trichloroethane 23.69
    2-aminoethanol 52.24
    morpholine-4-carbaldehyde 97.12
    sulfolane 94.55
    2,2,4-trimethylpentane 0.4
    2-methyltetrahydrofuran 63.24
    n-hexyl acetate 22.47
    isooctane 0.76
    2-(2-butoxyethoxy)ethanol 59.78
    sec-butyl acetate 13.24
    tert-butyl acetate 46.75
    decalin 0.69
    glycerin 49.9
    diglyme 101.65
    acrylic acid 21.13
    isopropyl myristate 8.76
    n-butyric acid 51.24
    acetyl acetate 28.06
    di(2-ethylhexyl) phthalate 14.77
    ethyl propionate 16.31
    nitromethane 55.78
    1,2-diethoxyethane 29.68
    benzonitrile 30.43
    trioctyl phosphate 11.17
    1-bromopropane 11.72
    gamma-valerolactone 164.93
    n-decanol 6.23
    triethyl phosphate 10.86
    4-methyl-2-pentanol 23.01
    propionitrile 27.99
    vinylene carbonate 40.77
    1,1,2-trichlorotrifluoroethane 70.96
    DMS 24.47
    cumene 6.67
    2-octanol 8.66
    2-hexanone 14.97
    octyl acetate 10.86
    limonene 6.6
    1,2-dimethoxyethane 82.0
    ethyl orthosilicate 10.88
    tributyl phosphate 9.95
    diacetone alcohol 68.73
    N,N-dimethylaniline 16.97
    acrylonitrile 41.29
    aniline 52.98
    1,3-propanediol 109.56
    bromobenzene 25.21
    dibromomethane 23.71
    1,1,2,2-tetrachloroethane 53.63
    2-methyl-cyclohexyl acetate 18.09
    tetrabutyl urea 13.85
    diisobutyl methanol 10.5
    2-phenylethanol 48.48
    styrene 10.29
    dioctyl adipate 13.54
    dimethyl sulfate 43.08
    ethyl butyrate 16.9
    methyl lactate 40.85
    butyl lactate 29.8
    diethyl carbonate 11.52
    propanediol butyl ether 39.48
    triethyl orthoformate 16.58
    p-tert-butyltoluene 8.19
    methyl 4-tert-butylbenzoate 38.21
    morpholine 167.2
    tert-butylamine 23.75
    n-dodecanol 3.76
    dimethoxymethane 214.82
    ethylene carbonate 35.64
    cyrene 38.79
    2-ethoxyethyl acetate 43.0
    2-ethylhexyl acetate 18.67
    1,2,4-trichlorobenzene 25.28
    4-methylpyridine 71.0
    dibutyl ether 6.12
    2,6-dimethyl-4-heptanol 10.5
    DEF 29.66
    dimethyl isosorbide 72.49
    tetrachloroethylene 38.65
    eugenol 42.05
    triacetin 26.01
    span 80 30.79
    1,4-butanediol 19.75
    1,1-dichloroethane 28.06
    2-methyl-1-pentanol 12.19
    methyl formate 54.94
    2-methyl-1-butanol 25.57
    n-decane 0.45
    butyronitrile 32.72
    3,7-dimethyl-1-octanol 10.0
    1-chlorooctane 2.87
    1-chlorotetradecane 0.97
    n-nonane 0.35
    undecane 0.31
    tert-butylcyclohexane 0.65
    cyclooctane 0.5
    cyclopentanol 41.98
    tetrahydropyran 79.95
    tert-amyl methyl ether 9.77
    2,5,8-trioxanonane 59.89
    1-hexene 1.92
    2-isopropoxyethanol 34.21
    2,2,2-trifluoroethanol 21.04
    methyl butyrate 18.58

    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