5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid

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  • Identifiers

    CAS number
    7773-56-0

    Molecular formula
    C15H20O4

    SMILES
    CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 69.02%
    Woody 61.18%
    Floral 50.72%
    Sweet 49.67%
    Tobacco 39.31%
    Berry 37.54%
    Mint 37.19%
    Dry 35.44%
    Spicy 33.89%
    Herbal 30.9%

     

    Flavor
    Fruity 31.61%
    Phenolic 23.24%
    Spicy 20.79%
    Odorless 20.29%
    Cotton candy 20.06%
    Seedy 19.95%
    Leaves 19.89%
    Maple syrup 19.86%
    Extremely sweet 19.83%
    Molasses 19.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.72 (neutral)

    Molecular weight
    264.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    439°C

    Flash point

    • 214.31 ˚C est.

  • Synonyms

    • 7773-56-0
    • 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid
    • RefChem:1072337
    • 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
    • (+)-Abscisic acid
    • (+/-)-2-cis-4-trans-Abscisic acid; (+/-)-ABA
    • NSC148832
    • 2,4-Pentadienoic acid,5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-
    • Spectrum_001158
    • SpecPlus_000450
    • Spectrum2_001503
    • Spectrum3_001528
    • Spectrum4_001841
    • Oprea1_187043
    • KBioGR_002242
    • KBioSS_001638
    • DivK1c_006546
    • SPBio_001545
    • SCHEMBL2591175
    • KBio1_001490
    • KBio2_001638
    • KBio2_004206
    • KBio2_006774
    • KBio3_002416
    • DTXSID90860135
    • ABA
    • AKOS030241514
    • 14375-39-4
    • NCI60_001025
    • DB-042703
    • NS00083463
    • Q27165538
    • 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid
    • 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl)-3-methyl-penta-2,4-dienoic acid
    • 5-(1-hydroxy-4-oxo-2,6,6-trimethylcyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid
    • (2Z,4E)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid
    • (S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid
    • 7773-56-0

  • Applications

    5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid (CAS 7773-56-0) is a valuable organic synthesis intermediate with real-world applications in fragrance and flavor chemistry, functioning as an odorant or aroma precursor and as a precursor to cosmetic ingredients; it also provides a versatile building block for polymer/plastics systems and coatings formulations. In agriculture, it may be explored as a plant-signaling derivative (jasmonate-like) or related intermediate, while in pharmaceutical development it can serve as an intermediate in synthesis. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 222.92
    methanol 292.28
    isopropanol 129.6
    water 0.55
    ethyl acetate 36.62
    n-propanol 142.18
    acetone 93.78
    n-butanol 100.52
    acetonitrile 34.81
    DMF 385.31
    toluene 16.29
    isobutanol 65.48
    1,4-dioxane 168.68
    methyl acetate 37.71
    THF 495.05
    2-butanone 65.01
    n-pentanol 75.72
    sec-butanol 76.67
    n-hexane 1.49
    ethylene glycol 28.9
    NMP 123.38
    cyclohexane 1.32
    DMSO 238.24
    n-butyl acetate 24.31
    n-octanol 28.44
    chloroform 40.01
    n-propyl acetate 27.53
    acetic acid 62.34
    dichloromethane 35.31
    cyclohexanone 72.41
    propylene glycol 55.58
    isopropyl acetate 26.58
    DMAc 163.17
    2-ethoxyethanol 148.78
    isopentanol 61.63
    n-heptane 0.83
    ethyl formate 38.63
    1,2-dichloroethane 24.67
    n-hexanol 72.97
    2-methoxyethanol 297.71
    isobutyl acetate 17.96
    tetrachloromethane 4.17
    n-pentyl acetate 20.16
    transcutol 134.69
    n-heptanol 34.91
    ethylbenzene 10.41
    MIBK 39.67
    2-propoxyethanol 165.4
    tert-butanol 141.23
    MTBE 35.89
    2-butoxyethanol 70.78
    propionic acid 36.92
    o-xylene 10.25
    formic acid 68.93
    diethyl ether 44.67
    m-xylene 14.26
    p-xylene 12.66
    chlorobenzene 13.76
    dimethyl carbonate 24.39
    n-octane 0.66
    formamide 110.3
    cyclopentanone 118.06
    2-pentanone 59.9
    anisole 43.66
    cyclopentyl methyl ether 67.49
    gamma-butyrolactone 106.58
    1-methoxy-2-propanol 208.18
    pyridine 66.73
    3-pentanone 27.72
    furfural 85.81
    n-dodecane 0.64
    diethylene glycol 122.43
    diisopropyl ether 8.6
    tert-amyl alcohol 73.19
    acetylacetone 51.53
    n-hexadecane 0.72
    acetophenone 34.59
    methyl propionate 40.12
    isopentyl acetate 23.86
    trichloroethylene 44.25
    n-nonanol 25.87
    cyclohexanol 43.63
    benzyl alcohol 51.44
    2-ethylhexanol 23.01
    isooctanol 23.51
    dipropyl ether 18.03
    1,2-dichlorobenzene 12.79
    ethyl lactate 28.57
    propylene carbonate 43.63
    n-methylformamide 152.89
    2-pentanol 47.81
    n-pentane 1.21
    1-propoxy-2-propanol 85.28
    1-methoxy-2-propyl acetate 45.02
    2-(2-methoxypropoxy) propanol 50.22
    mesitylene 7.7
    ε-caprolactone 61.4
    p-cymene 6.35
    epichlorohydrin 135.32
    1,1,1-trichloroethane 13.19
    2-aminoethanol 92.79
    morpholine-4-carbaldehyde 155.66
    sulfolane 116.85
    2,2,4-trimethylpentane 0.99
    2-methyltetrahydrofuran 120.29
    n-hexyl acetate 30.72
    isooctane 1.04
    2-(2-butoxyethoxy)ethanol 74.46
    sec-butyl acetate 19.48
    tert-butyl acetate 35.29
    decalin 1.37
    glycerin 72.52
    diglyme 100.13
    acrylic acid 30.75
    isopropyl myristate 11.12
    n-butyric acid 55.27
    acetyl acetate 17.19
    di(2-ethylhexyl) phthalate 15.73
    ethyl propionate 26.06
    nitromethane 88.14
    1,2-diethoxyethane 36.04
    benzonitrile 29.29
    trioctyl phosphate 12.29
    1-bromopropane 16.32
    gamma-valerolactone 166.85
    n-decanol 17.83
    triethyl phosphate 13.02
    4-methyl-2-pentanol 27.57
    propionitrile 35.72
    vinylene carbonate 37.98
    1,1,2-trichlorotrifluoroethane 69.46
    DMS 20.55
    cumene 7.85
    2-octanol 19.93
    2-hexanone 42.02
    octyl acetate 16.41
    limonene 8.16
    1,2-dimethoxyethane 186.67
    ethyl orthosilicate 13.34
    tributyl phosphate 12.02
    diacetone alcohol 77.59
    N,N-dimethylaniline 32.18
    acrylonitrile 40.23
    aniline 37.17
    1,3-propanediol 134.7
    bromobenzene 9.71
    dibromomethane 21.16
    1,1,2,2-tetrachloroethane 40.71
    2-methyl-cyclohexyl acetate 22.79
    tetrabutyl urea 20.3
    diisobutyl methanol 11.95
    2-phenylethanol 49.55
    styrene 11.4
    dioctyl adipate 17.7
    dimethyl sulfate 39.67
    ethyl butyrate 18.91
    methyl lactate 40.28
    butyl lactate 26.16
    diethyl carbonate 11.67
    propanediol butyl ether 59.36
    triethyl orthoformate 16.33
    p-tert-butyltoluene 6.64
    methyl 4-tert-butylbenzoate 33.97
    morpholine 263.31
    tert-butylamine 48.52
    n-dodecanol 11.75
    dimethoxymethane 209.04
    ethylene carbonate 30.7
    cyrene 60.76
    2-ethoxyethyl acetate 30.48
    2-ethylhexyl acetate 16.61
    1,2,4-trichlorobenzene 16.25
    4-methylpyridine 64.43
    dibutyl ether 14.84
    2,6-dimethyl-4-heptanol 11.95
    DEF 56.3
    dimethyl isosorbide 83.98
    tetrachloroethylene 21.87
    eugenol 42.71
    triacetin 23.94
    span 80 40.91
    1,4-butanediol 54.54
    1,1-dichloroethane 19.69
    2-methyl-1-pentanol 45.21
    methyl formate 91.81
    2-methyl-1-butanol 50.61
    n-decane 1.2
    butyronitrile 44.34
    3,7-dimethyl-1-octanol 21.0
    1-chlorooctane 7.26
    1-chlorotetradecane 2.58
    n-nonane 1.0
    undecane 0.85
    tert-butylcyclohexane 1.57
    cyclooctane 0.54
    cyclopentanol 66.38
    tetrahydropyran 112.95
    tert-amyl methyl ether 29.64
    2,5,8-trioxanonane 73.27
    1-hexene 10.13
    2-isopropoxyethanol 78.89
    2,2,2-trifluoroethanol 19.27
    methyl butyrate 36.68

    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