8-(4-Oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    67204-66-4

    Molecular formula
    C18H28O3

    SMILES
    CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Green 52.31%
    Fruity 46.89%
    Jasmin 42.4%
    Fatty 41.91%
    Waxy 41.04%
    Peach 40.23%
    Lactonic 38.69%
    Oily 38.23%
    Herbal 35.49%
    Floral 34.05%

     

    Flavor
    Herbal 41.44%
    Waxy 40.76%
    Fatty 38.2%
    Oily 34.74%
    Fresh 31.92%
    Floral 29.29%
    Woody 26.98%
    Fruity 25.8%
    Jasmin 24.91%
    Spicy 23.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    7.28 (neutral)

    Molecular weight
    292.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    406°C

    Flash point

    • 207.21 ˚C est.

  • Synonyms

    • 8-(4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid
    • 8-[4-OXO-5-(PENT-2-EN-1-YL)CYCLOPENT-2-EN-1-YL]OCTANOIC ACID
    • 67204-66-4
    • cis-12-oxo-phytodienoic acid
    • SCHEMBL30963742
    • DTXSID60860829
    • PD042166
    • OPDA; 12-oxo PDA; 4-?oxo-?5|A-?2Z-?pentenyl)-?2-?cyclopentene-?1|A-?octanoic acid
    • 67204-66-4

  • Applications

    Chemical name: 8-(4-Oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid; CAS number: 67204-66-4 is primarily used as an organic synthesis intermediate in specialty chemicals; typical real-world applications include serving as a synthesis building block for fragrance materials (fragrance precursor and potential fixative), as a cosmetic/personal care ingredient functioning as a fragrance carrier or additive, as a functional modifier in coatings, inks and plastics (providing hydrophobic character or acting as a polymerization precursor), and as a synthetic intermediate in pharmaceutical or agrochemical research, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 569.32
    methanol 558.32
    isopropanol 410.63
    water 0.06
    ethyl acetate 336.3
    n-propanol 395.99
    acetone 505.61
    n-butanol 333.69
    acetonitrile 120.26
    DMF 649.02
    toluene 109.98
    isobutanol 253.07
    1,4-dioxane 482.79
    methyl acetate 218.56
    THF 1038.59
    2-butanone 391.05
    n-pentanol 231.01
    sec-butanol 291.88
    n-hexane 10.71
    ethylene glycol 27.13
    NMP 484.2
    cyclohexane 21.2
    DMSO 971.02
    n-butyl acetate 236.35
    n-octanol 48.2
    chloroform 462.62
    n-propyl acetate 243.6
    acetic acid 168.07
    dichloromethane 493.45
    cyclohexanone 533.02
    propylene glycol 88.5
    isopropyl acetate 290.1
    DMAc 736.65
    2-ethoxyethanol 392.23
    isopentanol 307.36
    n-heptane 3.45
    ethyl formate 120.98
    1,2-dichloroethane 424.11
    n-hexanol 170.87
    2-methoxyethanol 574.36
    isobutyl acetate 185.78
    tetrachloromethane 54.22
    n-pentyl acetate 140.2
    transcutol 1284.32
    n-heptanol 66.26
    ethylbenzene 63.99
    MIBK 284.12
    2-propoxyethanol 378.67
    tert-butanol 386.65
    MTBE 386.62
    2-butoxyethanol 197.86
    propionic acid 151.91
    o-xylene 81.23
    formic acid 59.72
    diethyl ether 378.07
    m-xylene 88.33
    p-xylene 75.64
    chlorobenzene 138.17
    dimethyl carbonate 91.28
    n-octane 2.27
    formamide 127.11
    cyclopentanone 575.33
    2-pentanone 408.41
    anisole 171.3
    cyclopentyl methyl ether 381.51
    gamma-butyrolactone 480.02
    1-methoxy-2-propanol 544.49
    pyridine 283.05
    3-pentanone 232.38
    furfural 323.78
    n-dodecane 2.47
    diethylene glycol 232.92
    diisopropyl ether 91.5
    tert-amyl alcohol 297.8
    acetylacetone 386.41
    n-hexadecane 2.94
    acetophenone 166.45
    methyl propionate 249.24
    isopentyl acetate 244.14
    trichloroethylene 597.63
    n-nonanol 48.62
    cyclohexanol 252.82
    benzyl alcohol 151.33
    2-ethylhexanol 88.03
    isooctanol 61.46
    dipropyl ether 91.01
    1,2-dichlorobenzene 135.79
    ethyl lactate 105.67
    propylene carbonate 263.54
    n-methylformamide 204.46
    2-pentanol 213.76
    n-pentane 8.44
    1-propoxy-2-propanol 251.53
    1-methoxy-2-propyl acetate 300.01
    2-(2-methoxypropoxy) propanol 199.82
    mesitylene 56.87
    ε-caprolactone 426.1
    p-cymene 36.04
    epichlorohydrin 644.71
    1,1,1-trichloroethane 253.19
    2-aminoethanol 130.64
    morpholine-4-carbaldehyde 453.34
    sulfolane 617.27
    2,2,4-trimethylpentane 11.62
    2-methyltetrahydrofuran 619.37
    n-hexyl acetate 165.37
    isooctane 8.81
    2-(2-butoxyethoxy)ethanol 316.49
    sec-butyl acetate 193.79
    tert-butyl acetate 314.6
    decalin 16.03
    glycerin 119.76
    diglyme 548.82
    acrylic acid 96.05
    isopropyl myristate 58.07
    n-butyric acid 322.33
    acetyl acetate 154.77
    di(2-ethylhexyl) phthalate 70.39
    ethyl propionate 184.63
    nitromethane 304.54
    1,2-diethoxyethane 342.52
    benzonitrile 131.59
    trioctyl phosphate 45.43
    1-bromopropane 230.96
    gamma-valerolactone 686.56
    n-decanol 34.84
    triethyl phosphate 72.78
    4-methyl-2-pentanol 130.94
    propionitrile 133.34
    vinylene carbonate 186.98
    1,1,2-trichlorotrifluoroethane 349.01
    DMS 139.21
    cumene 47.25
    2-octanol 41.43
    2-hexanone 247.03
    octyl acetate 72.16
    limonene 56.0
    1,2-dimethoxyethane 535.9
    ethyl orthosilicate 77.16
    tributyl phosphate 61.61
    diacetone alcohol 351.28
    N,N-dimethylaniline 116.04
    acrylonitrile 131.86
    aniline 167.58
    1,3-propanediol 243.77
    bromobenzene 141.13
    dibromomethane 311.16
    1,1,2,2-tetrachloroethane 519.66
    2-methyl-cyclohexyl acetate 134.36
    tetrabutyl urea 80.78
    diisobutyl methanol 55.37
    2-phenylethanol 141.78
    styrene 80.17
    dioctyl adipate 101.69
    dimethyl sulfate 168.02
    ethyl butyrate 144.71
    methyl lactate 131.97
    butyl lactate 125.37
    diethyl carbonate 89.08
    propanediol butyl ether 187.07
    triethyl orthoformate 110.98
    p-tert-butyltoluene 36.84
    methyl 4-tert-butylbenzoate 142.44
    morpholine 763.7
    tert-butylamine 200.94
    n-dodecanol 26.03
    dimethoxymethane 516.85
    ethylene carbonate 180.21
    cyrene 189.87
    2-ethoxyethyl acetate 241.9
    2-ethylhexyl acetate 171.08
    1,2,4-trichlorobenzene 168.46
    4-methylpyridine 303.17
    dibutyl ether 83.32
    2,6-dimethyl-4-heptanol 55.37
    DEF 380.05
    dimethyl isosorbide 305.65
    tetrachloroethylene 287.83
    eugenol 145.66
    triacetin 183.49
    span 80 152.97
    1,4-butanediol 90.15
    1,1-dichloroethane 339.22
    2-methyl-1-pentanol 223.01
    methyl formate 102.53
    2-methyl-1-butanol 267.54
    n-decane 4.1
    butyronitrile 186.79
    3,7-dimethyl-1-octanol 69.1
    1-chlorooctane 27.69
    1-chlorotetradecane 11.07
    n-nonane 3.3
    undecane 3.07
    tert-butylcyclohexane 13.43
    cyclooctane 5.6
    cyclopentanol 250.67
    tetrahydropyran 606.85
    tert-amyl methyl ether 250.93
    2,5,8-trioxanonane 341.51
    1-hexene 74.7
    2-isopropoxyethanol 289.01
    2,2,2-trifluoroethanol 62.2
    methyl butyrate 246.9

    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