3-Isopropenylpentanedioic acid

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C8H12O4

    SMILES
    CC(=C)C(CC(=O)O)CC(=O)O

  • Odor profile

    Sour 42.89%
    Odorless 41.31%
    Roasted 36.55%
    Cheesy 32.49%
    Savory 31.46%
    Fruity 29.19%
    Meaty 27.1%
    Cooked 25.83%
    Fatty 24.6%
    Dairy 24.6%

    Scent© AI

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    6.7 (neutral)

    Molecular weight
    172.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    330°C

    Melting point expt.

    • 110.00 °C. @ 760.00 mm Hg

    Flash point est.
    172.22 ˚C

    Solubility expt.

    • Soluble in water; insoluble in non-polar organic solvents
    • Soluble (in ethanol)

  • Synonyms

    • 3-Isopropenylpentanedioic acid
    • FEMA no. 4352
    • Glutaric acid, 3-isopropenyl-
    • 6839-75-4
    • 3-Isopropenylpentanedioic acid [FHFI]
    • AX5QW8656N
    • Pentanedioic acid, 3-(1-methylethenyl)-
    • 3-Isopropenylglutaric acid
    • UNII-AX5QW8656N
    • DTXSID10218518
    • 3-isopropenyl pentane dioic acid
    • 3-prop-1-en-2-ylpentanedioic acid
    • 3-(prop-1-en-2-yl)pentanedioic acid
    • SCHEMBL5367974
    • DTXCID60141009
    • CHEBI:173787
    • EN300-1866500
    • Q27274171

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 66.52
    methanol 113.78
    isopropanol 44.24
    water 30.06
    ethyl acetate 13.1
    n-propanol 46.0
    acetone 43.07
    n-butanol 35.52
    acetonitrile 10.68
    DMF 323.27
    toluene 4.27
    isobutanol 27.98
    1,4-dioxane 44.05
    methyl acetate 14.65
    THF 121.81
    2-butanone 21.96
    n-pentanol 22.71
    sec-butanol 28.28
    n-hexane 1.88
    ethylene glycol 63.44
    NMP 173.08
    cyclohexane 0.76
    DMSO 185.49
    n-butyl acetate 9.66
    n-octanol 15.01
    chloroform 4.76
    n-propyl acetate 6.89
    acetic acid 29.9
    dichloromethane 6.64
    cyclohexanone 34.52
    propylene glycol 67.47
    isopropyl acetate 10.12
    DMAc 223.36
    2-ethoxyethanol 55.33
    isopentanol 25.41
    n-heptane 1.73
    ethyl formate 22.62
    1,2-dichloroethane 6.89
    n-hexanol 26.52
    2-methoxyethanol 121.44
    isobutyl acetate 4.37
    tetrachloromethane 1.88
    n-pentyl acetate 8.37
    transcutol 35.59
    n-heptanol 18.96
    ethylbenzene 5.03
    MIBK 16.8
    2-propoxyethanol 65.04
    tert-butanol 48.44
    MTBE 12.64
    2-butoxyethanol 34.13
    propionic acid 27.99
    o-xylene 7.51
    formic acid 51.86
    diethyl ether 10.45
    m-xylene 7.6
    p-xylene 5.42
    chlorobenzene 3.37
    dimethyl carbonate 16.5
    n-octane 1.06
    formamide 54.27
    cyclopentanone 66.1
    2-pentanone 22.94
    anisole 12.15
    cyclopentyl methyl ether 23.44
    gamma-butyrolactone 78.12
    1-methoxy-2-propanol 82.14
    pyridine 13.64
    3-pentanone 13.96
    furfural 51.09
    n-dodecane 0.93
    diethylene glycol 73.17
    diisopropyl ether 3.95
    tert-amyl alcohol 31.14
    acetylacetone 27.75
    n-hexadecane 1.0
    acetophenone 15.03
    methyl propionate 21.01
    isopentyl acetate 9.94
    trichloroethylene 8.77
    n-nonanol 14.03
    cyclohexanol 19.4
    benzyl alcohol 18.12
    2-ethylhexanol 12.54
    isooctanol 13.53
    dipropyl ether 10.1
    1,2-dichlorobenzene 4.59
    ethyl lactate 15.22
    propylene carbonate 30.99
    n-methylformamide 95.27
    2-pentanol 18.2
    n-pentane 1.3
    1-propoxy-2-propanol 36.02
    1-methoxy-2-propyl acetate 20.09
    2-(2-methoxypropoxy) propanol 31.86
    mesitylene 5.6
    ε-caprolactone 32.58
    p-cymene 5.13
    epichlorohydrin 48.67
    1,1,1-trichloroethane 4.34
    2-aminoethanol 83.72
    morpholine-4-carbaldehyde 109.1
    sulfolane 121.37
    2,2,4-trimethylpentane 0.96
    2-methyltetrahydrofuran 33.81
    n-hexyl acetate 12.77
    isooctane 0.89
    2-(2-butoxyethoxy)ethanol 35.8
    sec-butyl acetate 5.29
    tert-butyl acetate 13.03
    decalin 1.26
    glycerin 97.85
    diglyme 47.27
    acrylic acid 26.37
    isopropyl myristate 6.99
    n-butyric acid 27.35
    acetyl acetate 7.61
    di(2-ethylhexyl) phthalate 11.54
    ethyl propionate 10.39
    nitromethane 43.13
    1,2-diethoxyethane 10.16
    benzonitrile 9.79
    trioctyl phosphate 10.05
    1-bromopropane 4.37
    gamma-valerolactone 90.77
    n-decanol 11.2
    triethyl phosphate 8.57
    4-methyl-2-pentanol 12.9
    propionitrile 12.04
    vinylene carbonate 23.19
    1,1,2-trichlorotrifluoroethane 43.59
    DMS 10.89
    cumene 5.08
    2-octanol 10.22
    2-hexanone 10.85
    octyl acetate 9.98
    limonene 6.67
    1,2-dimethoxyethane 65.58
    ethyl orthosilicate 7.74
    tributyl phosphate 9.06
    diacetone alcohol 34.9
    N,N-dimethylaniline 15.69
    acrylonitrile 18.32
    aniline 9.96
    1,3-propanediol 76.08
    bromobenzene 2.44
    dibromomethane 4.34
    1,1,2,2-tetrachloroethane 10.23
    2-methyl-cyclohexyl acetate 11.52
    tetrabutyl urea 18.53
    diisobutyl methanol 8.37
    2-phenylethanol 18.24
    styrene 3.98
    dioctyl adipate 10.67
    dimethyl sulfate 38.79
    ethyl butyrate 9.69
    methyl lactate 34.66
    butyl lactate 15.09
    diethyl carbonate 6.51
    propanediol butyl ether 32.4
    triethyl orthoformate 8.2
    p-tert-butyltoluene 5.04
    methyl 4-tert-butylbenzoate 25.06
    morpholine 59.69
    tert-butylamine 19.12
    n-dodecanol 8.51
    dimethoxymethane 86.37
    ethylene carbonate 18.97
    cyrene 46.33
    2-ethoxyethyl acetate 10.28
    2-ethylhexyl acetate 7.1
    1,2,4-trichlorobenzene 5.81
    4-methylpyridine 18.88
    dibutyl ether 6.45
    2,6-dimethyl-4-heptanol 8.37
    DEF 43.93
    dimethyl isosorbide 51.41
    tetrachloroethylene 6.84
    eugenol 28.1
    triacetin 13.12
    span 80 27.97
    1,4-butanediol 37.88
    1,1-dichloroethane 4.62
    2-methyl-1-pentanol 17.61
    methyl formate 68.83
    2-methyl-1-butanol 23.95
    n-decane 1.38
    butyronitrile 15.22
    3,7-dimethyl-1-octanol 12.49
    1-chlorooctane 4.36
    1-chlorotetradecane 2.29
    n-nonane 1.27
    undecane 1.12
    tert-butylcyclohexane 1.37
    cyclooctane 0.68
    cyclopentanol 33.89
    tetrahydropyran 19.94
    tert-amyl methyl ether 13.15
    2,5,8-trioxanonane 44.79
    1-hexene 5.22
    2-isopropoxyethanol 28.67
    2,2,2-trifluoroethanol 20.82
    methyl butyrate 14.41

    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

Botanical

Name CAS Botanical Proportion
Spearmint, scotch (Japan) Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 7.22%