Ethyl aconitate (mixed esters)

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  • Identifiers

    CAS number
    1321-30-8

    Molecular formula
    C8H10O6

    SMILES
    CCOC(=O)/C=C(\CC(=O)O)/C(=O)O

  • Odor profile

    Fragrance
    Fruity 69.85%
    Winey 64.67%
    Caramellic 59.0%
    Sweet 57.32%
    Sour 43.33%
    Burnt 34.06%
    Buttery 31.17%
    Ethereal 31.02%
    Rummy 30.56%
    Sharp 27.65%

     

    Flavor
    Odorless 48.81%
    Very mild 36.85%
    Sour 33.08%
    Nutty 32.05%
    Mild 27.53%
    Musty 26.7%
    Caramellic 25.76%
    Fruity 24.95%
    Yeast 22.55%
    Acetoin 20.6%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    4.32 (weak acid)

    Molecular weight
    202.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    344°C

    Flash point

    • 178.36 ˚C est.

    Solubility expt.

    • slightly soluble in water; soluble in alcohol

  • Synonyms

    • Ethyl 2-carboxygluconate
    • Aconitic acid, ethyl ester
    • 1-Propene-1,2,3-tricarboxylic acid, monoethyl ester
    • Ethyl 1-propene-1,2,3-tricarboxylate
    • FEMA No. 2417
    • 1321-30-8
    • Ethyl aconitate
    • Monoethyl 1-propene-1,2,3-tricarboxylate
    • 1-Propene-1,2,3-tricarboxylic acid, ethyl ester
    • (2E)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid
    • 2R96Y9274S
    • (E)-2-(2-Ethoxy-2-oxoethylidene)succinic acid
    • 1537884-33-5
    • UNII-2R96Y9274S
    • starbld0001980
    • RF56FE603J
    • 2-(2-Ethoxy-2-oxo-ethylidene)butanedioic acid, (2E)-
    • ANIDMCPGEUWERH-SNAWJCMRSA-N
    • DTXSID601069110
    • FEMA NO. 2417, MONO ESTER, E-
    • ETHYL ACONITATE (MIXED ESTERS) [FHFI]
    • (2E)-2-(2-ethoxy-2-oxo-ethylidene)butanedioic acid
    • Q27288083

  • Applications

    Ethyl aconitate (mixed esters) (CAS 1321-30-8) is used as a fragrance ingredient and odorant in perfumery and cosmetics, contributing fruity or green notes. It is also considered an aroma component or intermediate in flavor chemistry, supporting formulation development for permitted flavor applications. In industrial manufacturing, it serves as a chemical intermediate for the synthesis of other aroma- or ester-based materials, and may be explored as a specialty ester or processing aid in niche applications, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 45.01
    methanol 94.06
    isopropanol 22.99
    water 12.54
    ethyl acetate 4.54
    n-propanol 20.44
    acetone 22.71
    n-butanol 13.3
    acetonitrile 7.0
    DMF 557.1
    toluene 1.04
    isobutanol 9.39
    1,4-dioxane 28.09
    methyl acetate 12.12
    THF 52.04
    2-butanone 13.88
    n-pentanol 8.87
    sec-butanol 15.26
    n-hexane 0.35
    ethylene glycol 33.72
    NMP 313.56
    cyclohexane 0.23
    DMSO 627.7
    n-butyl acetate 4.08
    n-octanol 3.97
    chloroform 1.56
    n-propyl acetate 4.8
    acetic acid 26.46
    dichloromethane 4.77
    cyclohexanone 14.89
    propylene glycol 23.45
    isopropyl acetate 3.04
    DMAc 404.31
    2-ethoxyethanol 63.46
    isopentanol 9.88
    n-heptane 0.21
    ethyl formate 12.26
    1,2-dichloroethane 5.73
    n-hexanol 4.08
    2-methoxyethanol 131.58
    isobutyl acetate 1.56
    tetrachloromethane 0.38
    n-pentyl acetate 2.66
    transcutol 58.98
    n-heptanol 2.99
    ethylbenzene 1.79
    MIBK 4.49
    2-propoxyethanol 26.9
    tert-butanol 32.76
    MTBE 9.56
    2-butoxyethanol 13.44
    propionic acid 14.64
    o-xylene 2.58
    formic acid 95.64
    diethyl ether 5.69
    m-xylene 1.08
    p-xylene 2.2
    chlorobenzene 1.13
    dimethyl carbonate 15.45
    n-octane 0.13
    formamide 173.84
    cyclopentanone 29.45
    2-pentanone 6.9
    anisole 13.21
    cyclopentyl methyl ether 9.85
    gamma-butyrolactone 46.86
    1-methoxy-2-propanol 56.76
    pyridine 14.76
    3-pentanone 5.8
    furfural 62.15
    n-dodecane 0.14
    diethylene glycol 43.31
    diisopropyl ether 1.13
    tert-amyl alcohol 26.69
    acetylacetone 11.47
    n-hexadecane 0.15
    acetophenone 14.35
    methyl propionate 10.24
    isopentyl acetate 3.96
    trichloroethylene 6.23
    n-nonanol 3.78
    cyclohexanol 6.28
    benzyl alcohol 13.97
    2-ethylhexanol 2.44
    isooctanol 2.41
    dipropyl ether 3.1
    1,2-dichlorobenzene 2.18
    ethyl lactate 9.37
    propylene carbonate 15.77
    n-methylformamide 133.77
    2-pentanol 5.5
    n-pentane 0.21
    1-propoxy-2-propanol 14.63
    1-methoxy-2-propyl acetate 8.5
    2-(2-methoxypropoxy) propanol 26.99
    mesitylene 0.93
    ε-caprolactone 17.47
    p-cymene 1.13
    epichlorohydrin 40.9
    1,1,1-trichloroethane 1.16
    2-aminoethanol 47.47
    morpholine-4-carbaldehyde 161.58
    sulfolane 128.68
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 19.07
    n-hexyl acetate 4.63
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 26.04
    sec-butyl acetate 2.56
    tert-butyl acetate 5.57
    decalin 0.3
    glycerin 55.46
    diglyme 50.95
    acrylic acid 20.2
    isopropyl myristate 2.11
    n-butyric acid 8.97
    acetyl acetate 3.16
    di(2-ethylhexyl) phthalate 5.1
    ethyl propionate 5.4
    nitromethane 74.29
    1,2-diethoxyethane 8.61
    benzonitrile 5.88
    trioctyl phosphate 2.91
    1-bromopropane 1.85
    gamma-valerolactone 64.32
    n-decanol 2.79
    triethyl phosphate 6.19
    4-methyl-2-pentanol 2.88
    propionitrile 5.26
    vinylene carbonate 16.44
    1,1,2-trichlorotrifluoroethane 41.21
    DMS 8.09
    cumene 1.58
    2-octanol 2.17
    2-hexanone 6.41
    octyl acetate 3.14
    limonene 1.45
    1,2-dimethoxyethane 91.57
    ethyl orthosilicate 5.08
    tributyl phosphate 3.87
    diacetone alcohol 18.06
    N,N-dimethylaniline 15.78
    acrylonitrile 11.63
    aniline 6.66
    1,3-propanediol 48.19
    bromobenzene 0.85
    dibromomethane 2.28
    1,1,2,2-tetrachloroethane 6.01
    2-methyl-cyclohexyl acetate 5.28
    tetrabutyl urea 8.71
    diisobutyl methanol 1.79
    2-phenylethanol 6.72
    styrene 1.96
    dioctyl adipate 5.11
    dimethyl sulfate 60.92
    ethyl butyrate 4.24
    methyl lactate 21.06
    butyl lactate 6.16
    diethyl carbonate 4.6
    propanediol butyl ether 16.36
    triethyl orthoformate 5.39
    p-tert-butyltoluene 1.14
    methyl 4-tert-butylbenzoate 13.08
    morpholine 48.35
    tert-butylamine 9.5
    n-dodecanol 1.97
    dimethoxymethane 80.58
    ethylene carbonate 10.44
    cyrene 38.88
    2-ethoxyethyl acetate 5.9
    2-ethylhexyl acetate 2.95
    1,2,4-trichlorobenzene 3.5
    4-methylpyridine 16.15
    dibutyl ether 2.94
    2,6-dimethyl-4-heptanol 1.79
    DEF 35.66
    dimethyl isosorbide 39.77
    tetrachloroethylene 3.75
    eugenol 16.61
    triacetin 8.62
    span 80 13.4
    1,4-butanediol 20.49
    1,1-dichloroethane 1.57
    2-methyl-1-pentanol 7.82
    methyl formate 77.88
    2-methyl-1-butanol 10.91
    n-decane 0.22
    butyronitrile 4.18
    3,7-dimethyl-1-octanol 3.54
    1-chlorooctane 0.9
    1-chlorotetradecane 0.45
    n-nonane 0.19
    undecane 0.17
    tert-butylcyclohexane 0.26
    cyclooctane 0.13
    cyclopentanol 10.81
    tetrahydropyran 8.27
    tert-amyl methyl ether 10.32
    2,5,8-trioxanonane 43.25
    1-hexene 1.28
    2-isopropoxyethanol 24.57
    2,2,2-trifluoroethanol 16.55
    methyl butyrate 9.42

    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