Piperochromanoic acid

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  • Identifiers

    CAS number
    110979-03-8

    Molecular formula
    C22H28O4

    SMILES
    CC(=CCC/C(=C\CCC1C(=C)CC2=C(O1)C(=CC(=C2)C(=O)O)O)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 46.68%
    Fruity 41.22%
    Fresh 38.19%
    Spicy 34.17%
    Citrus 32.72%
    Sweet 32.0%
    Woody 31.65%
    Herbal 26.52%
    Balsamic 25.14%
    Dry 25.11%

     

    Flavor
    Herbal 40.38%
    Woody 39.93%
    Bitter 34.79%
    Spicy 31.0%
    Spice 29.32%
    Floral 25.17%
    Wood 22.48%
    Fresh 21.58%
    Warm 21.31%
    Celery 21.01%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    7.6 (neutral)

    Molecular weight
    356.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    490°C

    Flash point

    • 216.44 ˚C est.

  • Synonyms

    • Piperochromanoic acid
    • CHEBI:175587
    • DTXSID401108102
    • 110979-03-8
    • (+)-2-[(3Z)-4,8-Dimethyl-3,7-nonadien-1-yl]-3,4-dihydro-8-hydroxy-3-methylene-2H-1-benzopyran-6-carboxylic acid
    • 2-(4,8-Dimethyl-3,7-nonadienyl)-3,4-dihydro-8-hydroxy-3-methylene-2H-1-benzopyran-6-carboxylic acid, 9CI
    • 2-[(3Z)-4,8-dimethylnona-3,7-dienyl]-8-hydroxy-3-methylidene-4H-chromene-6-carboxylic acid
    • 110979-03-8

  • Applications

    Piperochromanoic acid (CAS 110979-03-8) is primarily used as an intermediate in fragrance chemistry, serving as a building block for aroma compound derivatives in perfumery; it is often evaluated as a precursor for cosmetic fragrance ingredients and formulations; in industrial manufacturing it may be explored as a specialty chemical building block for coatings and inks; in polymer and plastics chemistry it can function as a functional monomer or precursor for chroman-based polymer components; research contexts may consider its use as a synthetic intermediate for advanced materials under controlled conditions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 143.75
    methanol 194.36
    isopropanol 105.18
    water 0.02
    ethyl acetate 120.13
    n-propanol 152.4
    acetone 69.66
    n-butanol 140.35
    acetonitrile 21.15
    DMF 196.62
    toluene 32.26
    isobutanol 87.31
    1,4-dioxane 155.27
    methyl acetate 84.88
    THF 439.2
    2-butanone 137.54
    n-pentanol 96.4
    sec-butanol 129.15
    n-hexane 0.79
    ethylene glycol 4.68
    NMP 92.44
    cyclohexane 1.06
    DMSO 128.38
    n-butyl acetate 53.41
    n-octanol 23.55
    chloroform 113.84
    n-propyl acetate 54.1
    acetic acid 75.46
    dichloromethane 91.6
    cyclohexanone 105.17
    propylene glycol 21.68
    isopropyl acetate 75.07
    DMAc 338.07
    2-ethoxyethanol 218.58
    isopentanol 107.56
    n-heptane 0.8
    ethyl formate 32.04
    1,2-dichloroethane 60.9
    n-hexanol 62.82
    2-methoxyethanol 275.28
    isobutyl acetate 36.83
    tetrachloromethane 7.28
    n-pentyl acetate 49.02
    transcutol 562.74
    n-heptanol 32.33
    ethylbenzene 14.14
    MIBK 68.62
    2-propoxyethanol 197.3
    tert-butanol 110.84
    MTBE 108.12
    2-butoxyethanol 95.53
    propionic acid 52.76
    o-xylene 18.13
    formic acid 24.22
    diethyl ether 92.52
    m-xylene 23.76
    p-xylene 14.28
    chlorobenzene 25.49
    dimethyl carbonate 37.28
    n-octane 0.57
    formamide 47.46
    cyclopentanone 108.68
    2-pentanone 115.44
    anisole 59.63
    cyclopentyl methyl ether 97.22
    gamma-butyrolactone 92.61
    1-methoxy-2-propanol 260.61
    pyridine 95.46
    3-pentanone 66.72
    furfural 76.24
    n-dodecane 0.54
    diethylene glycol 78.64
    diisopropyl ether 16.03
    tert-amyl alcohol 121.58
    acetylacetone 93.4
    n-hexadecane 0.64
    acetophenone 47.11
    methyl propionate 105.3
    isopentyl acetate 63.06
    trichloroethylene 147.3
    n-nonanol 24.64
    cyclohexanol 60.73
    benzyl alcohol 61.47
    2-ethylhexanol 26.52
    isooctanol 28.57
    dipropyl ether 27.07
    1,2-dichlorobenzene 23.44
    ethyl lactate 36.27
    propylene carbonate 43.35
    n-methylformamide 69.88
    2-pentanol 83.33
    n-pentane 1.01
    1-propoxy-2-propanol 121.43
    1-methoxy-2-propyl acetate 105.38
    2-(2-methoxypropoxy) propanol 97.59
    mesitylene 11.66
    ε-caprolactone 105.02
    p-cymene 8.76
    epichlorohydrin 212.24
    1,1,1-trichloroethane 40.05
    2-aminoethanol 36.62
    morpholine-4-carbaldehyde 168.46
    sulfolane 91.26
    2,2,4-trimethylpentane 1.76
    2-methyltetrahydrofuran 172.38
    n-hexyl acetate 60.19
    isooctane 1.28
    2-(2-butoxyethoxy)ethanol 141.24
    sec-butyl acetate 48.39
    tert-butyl acetate 82.3
    decalin 1.42
    glycerin 29.91
    diglyme 251.09
    acrylic acid 33.14
    isopropyl myristate 19.46
    n-butyric acid 108.94
    acetyl acetate 41.6
    di(2-ethylhexyl) phthalate 24.74
    ethyl propionate 49.7
    nitromethane 99.37
    1,2-diethoxyethane 131.21
    benzonitrile 26.31
    trioctyl phosphate 16.44
    1-bromopropane 33.29
    gamma-valerolactone 217.23
    n-decanol 16.47
    triethyl phosphate 21.51
    4-methyl-2-pentanol 46.24
    propionitrile 31.37
    vinylene carbonate 37.1
    1,1,2-trichlorotrifluoroethane 108.12
    DMS 43.17
    cumene 10.2
    2-octanol 19.72
    2-hexanone 60.88
    octyl acetate 26.73
    limonene 12.46
    1,2-dimethoxyethane 248.18
    ethyl orthosilicate 26.07
    tributyl phosphate 18.89
    diacetone alcohol 119.92
    N,N-dimethylaniline 37.6
    acrylonitrile 33.25
    aniline 56.03
    1,3-propanediol 95.93
    bromobenzene 23.85
    dibromomethane 43.03
    1,1,2,2-tetrachloroethane 116.2
    2-methyl-cyclohexyl acetate 38.18
    tetrabutyl urea 26.77
    diisobutyl methanol 17.38
    2-phenylethanol 53.78
    styrene 16.03
    dioctyl adipate 32.83
    dimethyl sulfate 44.94
    ethyl butyrate 36.33
    methyl lactate 49.15
    butyl lactate 47.93
    diethyl carbonate 21.47
    propanediol butyl ether 77.46
    triethyl orthoformate 36.73
    p-tert-butyltoluene 9.54
    methyl 4-tert-butylbenzoate 53.95
    morpholine 290.76
    tert-butylamine 41.28
    n-dodecanol 10.64
    dimethoxymethane 254.93
    ethylene carbonate 32.94
    cyrene 74.29
    2-ethoxyethyl acetate 97.18
    2-ethylhexyl acetate 41.39
    1,2,4-trichlorobenzene 33.74
    4-methylpyridine 95.41
    dibutyl ether 25.1
    2,6-dimethyl-4-heptanol 17.38
    DEF 122.49
    dimethyl isosorbide 139.6
    tetrachloroethylene 58.44
    eugenol 57.43
    triacetin 62.9
    span 80 63.4
    1,4-butanediol 29.37
    1,1-dichloroethane 59.1
    2-methyl-1-pentanol 82.89
    methyl formate 34.77
    2-methyl-1-butanol 109.12
    n-decane 1.08
    butyronitrile 41.02
    3,7-dimethyl-1-octanol 29.56
    1-chlorooctane 8.55
    1-chlorotetradecane 2.77
    n-nonane 0.84
    undecane 0.74
    tert-butylcyclohexane 1.59
    cyclooctane 0.55
    cyclopentanol 54.83
    tetrahydropyran 148.58
    tert-amyl methyl ether 81.52
    2,5,8-trioxanonane 166.37
    1-hexene 6.85
    2-isopropoxyethanol 140.61
    2,2,2-trifluoroethanol 15.04
    methyl butyrate 60.08

    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