Isochavicinic acid

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  • Identifiers

    CAS number
    495-87-4

    Molecular formula
    C12H10O4

    SMILES
    C1OC2=C(O1)C=C(C=C2)/C=C\C=C\C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Spicy 62.59%
    Balsamic 54.43%
    Sweet 45.61%
    Cinnamon 42.81%
    Warm 32.14%
    Vanilla 30.67%
    Odorless 26.03%
    Powdery 24.19%
    Clove 23.79%
    Aromatic 23.64%

     

    Flavor
    Balsam 30.22%
    Odorless 29.04%
    Cinnamon 25.16%
    Faint 23.16%
    Sweet 22.19%
    Balsamic 21.86%
    Spice 21.0%
    Bitter 20.47%
    Nitrile 19.46%
    Cadaverous 19.44%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.95 (neutral)

    Molecular weight
    218.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    387°C

    Melting point expt.

    • 215 °C

    Flash point

    • 202.61 ˚C est.

  • Synonyms

    • Isochavicinic acid
    • 495-87-4
    • UNII-3F076NX5P9
    • Piperic acid (E,E)-form [MI]
    • 3F076NX5P9
    • (2E,4Z)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
    • 2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, (2E,4E)-
    • Piperic acid, 8CI
    • Piperic acid (8CI)
    • (2E,4Z)-5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoic acid
    • 5-BENZO(1,3)DIOXOL-5-YL-PENTA-2,4-DIENOIC ACID
    • SCHEMBL11460092
    • DTXSID501210675
    • AKOS024331416
    • PIPERIC ACID (E,Z)-FORM [MI]
    • ST50544231
    • Q27257136
    • 5-(1,3-Benzenedioxol-5-yl)-2,4-pentadienoic acid, 9CI
    • 2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)- (9CI)
    • 2,4-PENTADIENOIC ACID, 5-(1,3-BENZODIOXOL-5-YL)-, (2E,4Z)-
    • 2,4-PENTADIENOIC ACID, 5-(1,3-BENZODIOXOL-5-YL)-, (E,Z)-
    • 5-(1,3-BENZODIOXOL-5-YL)-2,4-PENTADIENOIC ACID, (2E,4Z)-
    • 5-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)(4Z,2E)penta-2,4-dienoic acid
    • 495-87-4

  • Applications

    Isochavicinic acid, CAS 495-87-4, is primarily regarded as a versatile organic synthesis intermediate and building block for specialty chemical manufacturing, providing a carboxyl functional group for subsequent transformations. In industry, it may serve as a precursor for pharmaceutical and fine-chemical syntheses; it is considered as a functional additive or a linking/functionalizing agent for polymers and plastics; used as a component in coatings and inks to support binding and surface processing; and can act as a chelating/complexing agent in cleaning formulations and metal-processing applications. It may also be employed as a solvent or processing aid in niche industrial manufacturing. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.08
    methanol 30.49
    isopropanol 24.26
    water 0.3
    ethyl acetate 19.82
    n-propanol 24.39
    acetone 35.2
    n-butanol 20.14
    acetonitrile 24.8
    DMF 74.69
    toluene 1.7
    isobutanol 14.89
    1,4-dioxane 43.22
    methyl acetate 29.45
    THF 85.37
    2-butanone 40.52
    n-pentanol 19.17
    sec-butanol 32.32
    n-hexane 0.18
    ethylene glycol 32.8
    NMP 31.29
    cyclohexane 0.16
    DMSO 200.14
    n-butyl acetate 14.21
    n-octanol 5.59
    chloroform 9.73
    n-propyl acetate 17.94
    acetic acid 27.37
    dichloromethane 9.26
    cyclohexanone 22.21
    propylene glycol 44.49
    isopropyl acetate 16.64
    DMAc 154.85
    2-ethoxyethanol 111.37
    isopentanol 21.05
    n-heptane 0.36
    ethyl formate 10.27
    1,2-dichloroethane 9.46
    n-hexanol 12.63
    2-methoxyethanol 136.47
    isobutyl acetate 10.64
    tetrachloromethane 1.23
    n-pentyl acetate 7.17
    transcutol 232.91
    n-heptanol 6.87
    ethylbenzene 2.48
    MIBK 20.1
    2-propoxyethanol 62.86
    tert-butanol 36.01
    MTBE 22.04
    2-butoxyethanol 27.27
    propionic acid 21.17
    o-xylene 2.94
    formic acid 35.2
    diethyl ether 16.21
    m-xylene 2.27
    p-xylene 3.37
    chlorobenzene 2.94
    dimethyl carbonate 20.22
    n-octane 0.21
    formamide 89.08
    cyclopentanone 30.52
    2-pentanone 21.93
    anisole 21.86
    cyclopentyl methyl ether 16.35
    gamma-butyrolactone 36.36
    1-methoxy-2-propanol 102.16
    pyridine 17.41
    3-pentanone 18.24
    furfural 33.78
    n-dodecane 0.34
    diethylene glycol 88.25
    diisopropyl ether 5.73
    tert-amyl alcohol 39.25
    acetylacetone 33.5
    n-hexadecane 0.38
    acetophenone 20.24
    methyl propionate 24.0
    isopentyl acetate 15.94
    trichloroethylene 20.97
    n-nonanol 6.36
    cyclohexanol 12.47
    benzyl alcohol 19.54
    2-ethylhexanol 8.81
    isooctanol 7.2
    dipropyl ether 10.57
    1,2-dichlorobenzene 4.64
    ethyl lactate 22.71
    propylene carbonate 16.66
    n-methylformamide 39.78
    2-pentanol 17.33
    n-pentane 0.13
    1-propoxy-2-propanol 42.6
    1-methoxy-2-propyl acetate 32.79
    2-(2-methoxypropoxy) propanol 51.58
    mesitylene 2.08
    ε-caprolactone 21.71
    p-cymene 3.46
    epichlorohydrin 56.19
    1,1,1-trichloroethane 6.11
    2-aminoethanol 49.02
    morpholine-4-carbaldehyde 63.97
    sulfolane 52.66
    2,2,4-trimethylpentane 0.47
    2-methyltetrahydrofuran 33.59
    n-hexyl acetate 11.03
    isooctane 0.31
    2-(2-butoxyethoxy)ethanol 62.36
    sec-butyl acetate 15.0
    tert-butyl acetate 22.53
    decalin 0.5
    glycerin 89.18
    diglyme 100.65
    acrylic acid 22.36
    isopropyl myristate 7.92
    n-butyric acid 20.28
    acetyl acetate 13.09
    di(2-ethylhexyl) phthalate 10.08
    ethyl propionate 18.39
    nitromethane 67.64
    1,2-diethoxyethane 40.01
    benzonitrile 10.93
    trioctyl phosphate 6.29
    1-bromopropane 3.93
    gamma-valerolactone 50.0
    n-decanol 5.38
    triethyl phosphate 12.65
    4-methyl-2-pentanol 11.89
    propionitrile 18.51
    vinylene carbonate 14.12
    1,1,2-trichlorotrifluoroethane 57.72
    DMS 19.91
    cumene 2.94
    2-octanol 4.14
    2-hexanone 21.08
    octyl acetate 8.83
    limonene 4.11
    1,2-dimethoxyethane 98.75
    ethyl orthosilicate 12.11
    tributyl phosphate 8.75
    diacetone alcohol 45.99
    N,N-dimethylaniline 14.79
    acrylonitrile 24.18
    aniline 10.09
    1,3-propanediol 54.62
    bromobenzene 2.33
    dibromomethane 4.5
    1,1,2,2-tetrachloroethane 21.65
    2-methyl-cyclohexyl acetate 14.55
    tetrabutyl urea 13.77
    diisobutyl methanol 7.22
    2-phenylethanol 16.52
    styrene 2.81
    dioctyl adipate 14.33
    dimethyl sulfate 39.12
    ethyl butyrate 15.09
    methyl lactate 33.56
    butyl lactate 13.33
    diethyl carbonate 12.86
    propanediol butyl ether 29.56
    triethyl orthoformate 15.48
    p-tert-butyltoluene 3.4
    methyl 4-tert-butylbenzoate 20.86
    morpholine 70.37
    tert-butylamine 11.99
    n-dodecanol 4.54
    dimethoxymethane 68.5
    ethylene carbonate 11.6
    cyrene 36.71
    2-ethoxyethyl acetate 18.93
    2-ethylhexyl acetate 11.6
    1,2,4-trichlorobenzene 8.13
    4-methylpyridine 12.38
    dibutyl ether 9.48
    2,6-dimethyl-4-heptanol 7.22
    DEF 29.42
    dimethyl isosorbide 59.71
    tetrachloroethylene 10.35
    eugenol 25.79
    triacetin 24.76
    span 80 24.96
    1,4-butanediol 29.26
    1,1-dichloroethane 5.85
    2-methyl-1-pentanol 20.21
    methyl formate 23.54
    2-methyl-1-butanol 21.99
    n-decane 0.47
    butyronitrile 13.27
    3,7-dimethyl-1-octanol 9.14
    1-chlorooctane 2.26
    1-chlorotetradecane 1.43
    n-nonane 0.35
    undecane 0.39
    tert-butylcyclohexane 0.5
    cyclooctane 0.13
    cyclopentanol 14.52
    tetrahydropyran 19.53
    tert-amyl methyl ether 22.83
    2,5,8-trioxanonane 86.72
    1-hexene 1.27
    2-isopropoxyethanol 64.99
    2,2,2-trifluoroethanol 16.57
    methyl butyrate 19.4

    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