2-(4,8-Dimethyl-3,7-nonadienyl)-2-methyl-2H-1-benzopyran-6-carboxylic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    110979-01-6

    Molecular formula
    C22H28O3

    SMILES
    CC(=CCC/C(=C/CCC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 68.91%
    Sweet 52.78%
    Fruity 49.85%
    Fresh 40.98%
    Balsamic 36.82%
    Powdery 33.22%
    Woody 32.55%
    Citrus 30.83%
    Rose 30.31%
    Neroli 28.8%

     

    Flavor
    Woody 48.16%
    Herbal 42.82%
    Floral 33.69%
    Spicy 32.09%
    Spice 29.4%
    Balsam 26.97%
    Fresh 26.75%
    Wood 26.2%
    Warm 22.68%
    Celery 21.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.2

    pKa est.
    8.45 (weak base)

    Molecular weight
    340.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    464°C

    Flash point

    • 212.24 ˚C est.

  • Synonyms

    • 2-(4,8-Dimethyl-3,7-nonadienyl)-2-methyl-2H-1-benzopyran-6-carboxylic acid, 9CI
    • 110979-01-6
    • Piperochromenoate
    • 2-((3E)-4,8-Dimethylnona-3,7-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate
    • 2-[(3E)-4,8-Dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylate
    • RefChem:251797
    • 2-(4,8-Dimethyl-3,7-nonadienyl)-2-methyl-2H-1-benzopyran-6-carboxylic acid
    • Piperochromenoic acid
    • CHEBI:174592
    • 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methylchromene-6-carboxylic acid
    • 110979-01-6

  • Applications

    2-(4,8-Dimethyl-3,7-nonadienyl)-2-methyl-2H-1-benzopyran-6-carboxylic acid (CAS 110979-01-6) is a prenylated chromene carboxylic acid used primarily as an intermediate and potential odorant in fragrance chemistry. In perfumery and cosmetics/personal care, it may function as a fragrance ingredient, contributing distinctive notes. As an organic synthesis building block, it supports pharmaceutical and agrochemical research to furnish the benzopyran core for further functionalization. In industrial manufacturing, coatings/inks and polymer applications may employ it as a chromophore or dye precursor for functionalized polymers. In medicinal chemistry research, the compound is explored as a scaffold to diversify heterocyclic compounds. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 73.99
    methanol 76.94
    isopropanol 38.13
    water 0.02
    ethyl acetate 59.5
    n-propanol 66.41
    acetone 34.41
    n-butanol 63.42
    acetonitrile 13.44
    DMF 63.68
    toluene 34.79
    isobutanol 40.73
    1,4-dioxane 155.37
    methyl acetate 47.03
    THF 237.43
    2-butanone 72.13
    n-pentanol 68.04
    sec-butanol 51.82
    n-hexane 1.54
    ethylene glycol 1.79
    NMP 51.1
    cyclohexane 2.15
    DMSO 46.86
    n-butyl acetate 58.05
    n-octanol 27.51
    chloroform 151.96
    n-propyl acetate 50.01
    acetic acid 25.53
    dichloromethane 115.89
    cyclohexanone 81.12
    propylene glycol 10.36
    isopropyl acetate 45.73
    DMAc 177.59
    2-ethoxyethanol 122.0
    isopentanol 57.75
    n-heptane 1.78
    ethyl formate 19.11
    1,2-dichloroethane 57.64
    n-hexanol 53.88
    2-methoxyethanol 114.44
    isobutyl acetate 47.02
    tetrachloromethane 8.26
    n-pentyl acetate 50.64
    transcutol 543.0
    n-heptanol 32.02
    ethylbenzene 18.96
    MIBK 47.48
    2-propoxyethanol 153.09
    tert-butanol 46.29
    MTBE 72.14
    2-butoxyethanol 80.01
    propionic acid 21.77
    o-xylene 20.85
    formic acid 8.11
    diethyl ether 67.93
    m-xylene 26.41
    p-xylene 24.15
    chlorobenzene 34.97
    dimethyl carbonate 18.07
    n-octane 1.14
    formamide 15.36
    cyclopentanone 67.17
    2-pentanone 57.39
    anisole 68.37
    cyclopentyl methyl ether 71.32
    gamma-butyrolactone 57.43
    1-methoxy-2-propanol 118.42
    pyridine 78.88
    3-pentanone 45.57
    furfural 56.9
    n-dodecane 1.33
    diethylene glycol 52.1
    diisopropyl ether 16.6
    tert-amyl alcohol 54.96
    acetylacetone 53.22
    n-hexadecane 1.56
    acetophenone 53.43
    methyl propionate 48.5
    isopentyl acetate 69.9
    trichloroethylene 128.6
    n-nonanol 29.4
    cyclohexanol 36.73
    benzyl alcohol 50.03
    2-ethylhexanol 33.74
    isooctanol 29.62
    dipropyl ether 36.33
    1,2-dichlorobenzene 32.37
    ethyl lactate 27.58
    propylene carbonate 33.68
    n-methylformamide 22.85
    2-pentanol 40.13
    n-pentane 1.33
    1-propoxy-2-propanol 103.71
    1-methoxy-2-propyl acetate 96.75
    2-(2-methoxypropoxy) propanol 106.02
    mesitylene 15.67
    ε-caprolactone 82.05
    p-cymene 14.23
    epichlorohydrin 133.51
    1,1,1-trichloroethane 38.15
    2-aminoethanol 13.85
    morpholine-4-carbaldehyde 119.97
    sulfolane 58.98
    2,2,4-trimethylpentane 2.19
    2-methyltetrahydrofuran 114.98
    n-hexyl acetate 64.35
    isooctane 1.82
    2-(2-butoxyethoxy)ethanol 146.38
    sec-butyl acetate 45.12
    tert-butyl acetate 59.07
    decalin 2.69
    glycerin 14.37
    diglyme 241.98
    acrylic acid 13.46
    isopropyl myristate 28.08
    n-butyric acid 47.17
    acetyl acetate 27.19
    di(2-ethylhexyl) phthalate 32.68
    ethyl propionate 40.86
    nitromethane 39.38
    1,2-diethoxyethane 163.74
    benzonitrile 29.67
    trioctyl phosphate 19.57
    1-bromopropane 36.66
    gamma-valerolactone 141.63
    n-decanol 20.94
    triethyl phosphate 26.73
    4-methyl-2-pentanol 29.15
    propionitrile 20.79
    vinylene carbonate 31.6
    1,1,2-trichlorotrifluoroethane 65.48
    DMS 41.75
    cumene 15.69
    2-octanol 20.22
    2-hexanone 59.78
    octyl acetate 35.65
    limonene 18.59
    1,2-dimethoxyethane 183.38
    ethyl orthosilicate 32.6
    tributyl phosphate 23.64
    diacetone alcohol 69.81
    N,N-dimethylaniline 45.34
    acrylonitrile 19.02
    aniline 38.53
    1,3-propanediol 34.08
    bromobenzene 35.69
    dibromomethane 58.24
    1,1,2,2-tetrachloroethane 107.1
    2-methyl-cyclohexyl acetate 52.34
    tetrabutyl urea 34.54
    diisobutyl methanol 19.52
    2-phenylethanol 56.45
    styrene 22.23
    dioctyl adipate 45.82
    dimethyl sulfate 23.64
    ethyl butyrate 42.12
    methyl lactate 25.01
    butyl lactate 45.05
    diethyl carbonate 25.63
    propanediol butyl ether 65.0
    triethyl orthoformate 46.25
    p-tert-butyltoluene 14.36
    methyl 4-tert-butylbenzoate 60.65
    morpholine 209.2
    tert-butylamine 21.97
    n-dodecanol 14.89
    dimethoxymethane 120.92
    ethylene carbonate 27.46
    cyrene 74.96
    2-ethoxyethyl acetate 92.12
    2-ethylhexyl acetate 55.93
    1,2,4-trichlorobenzene 43.98
    4-methylpyridine 75.5
    dibutyl ether 38.91
    2,6-dimethyl-4-heptanol 19.52
    DEF 63.65
    dimethyl isosorbide 156.89
    tetrachloroethylene 56.6
    eugenol 64.1
    triacetin 77.22
    span 80 73.8
    1,4-butanediol 15.58
    1,1-dichloroethane 48.67
    2-methyl-1-pentanol 65.15
    methyl formate 14.36
    2-methyl-1-butanol 56.92
    n-decane 2.47
    butyronitrile 27.77
    3,7-dimethyl-1-octanol 32.81
    1-chlorooctane 14.85
    1-chlorotetradecane 5.64
    n-nonane 1.93
    undecane 1.76
    tert-butylcyclohexane 2.98
    cyclooctane 1.04
    cyclopentanol 25.14
    tetrahydropyran 129.73
    tert-amyl methyl ether 54.88
    2,5,8-trioxanonane 176.25
    1-hexene 10.25
    2-isopropoxyethanol 95.77
    2,2,2-trifluoroethanol 5.37
    methyl butyrate 50.61

    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