Cis-2-Methylaconitate

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  • Identifiers

    CAS number
    6061-93-4

    Molecular formula
    C7H8O6

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

    Safety labels

  • Odor profile

    Fragrance
    Sour 50.45%
    Caramellic 47.07%
    Sweet 42.18%
    Winey 41.98%
    Odorless 37.96%
    Burnt 34.94%
    Buttery 34.3%
    Creamy 32.04%
    Nutty 30.02%
    Sharp 29.52%

     

    Flavor
    Odorless 53.45%
    Nutty 45.99%
    Very mild 36.43%
    Sour 33.34%
    Musty 31.4%
    Caramellic 28.11%
    Mild 26.52%
    Yeast 22.18%
    Phenolic 21.9%
    Acetoin 20.93%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.6

    pKa est.
    3.56 (weak acid)

    Molecular weight
    188.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    389°C

    Flash point

    • 204.59 ˚C est.

  • Synonyms

    • cis-2-Methylaconitate
    • (1Z)-1-methylprop-1-ene-1,2,3-tricarboxylic acid
    • RefChem:1081931
    • alpha-Methylaconitate
    • alpha-Methyl-cis-aconitate
    • (Z)-but-2-ene-1,2,3-tricarboxylic acid
    • 6061-93-4
    • cis-2-Butene-1,2,3-tricarboxylic acid
    • (2Z)-but-2-ene-1,2,3-tricarboxylic acid
    • 2-Butene-1,2,3-tricarboxylic acid, (Z)-
    • (Z)-2-Butene-1,2,3-tricarboxylic acid
    • SCHEMBL12045514
    • CHEBI:16717
    • DTXSID901284838
    • AKOS006309225
    • (2Z)-2-Butene-1,2,3-tricarboxylic acid
    • C04225
    • Q27102041
    • 6061-93-4

  • Applications

    Cis-2-Methylaconitate (CAS 6061-93-4) is commonly used as an organic-synthesis intermediate and building block for deriving further derivatives. It may function as a chelating agent or ligand precursor in metal complexation and catalysis. In polymer and resin chemistry, it can serve as a building block or crosslinking agent for specialty polymers and plastics. Additionally, Cis-2-Methylaconitate may be evaluated as a pharmaceutical and fine-chemical synthesis intermediate within research and development workflows.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 174.36
    methanol 286.15
    isopropanol 86.93
    water 110.43
    ethyl acetate 12.35
    n-propanol 116.31
    acetone 102.51
    n-butanol 69.29
    acetonitrile 39.28
    DMF 610.36
    toluene 18.77
    isobutanol 52.28
    1,4-dioxane 145.88
    methyl acetate 30.35
    THF 199.97
    2-butanone 57.75
    n-pentanol 47.55
    sec-butanol 60.72
    n-hexane 6.73
    ethylene glycol 135.13
    NMP 199.72
    cyclohexane 4.6
    DMSO 582.61
    n-butyl acetate 6.09
    n-octanol 24.9
    chloroform 9.15
    n-propyl acetate 6.9
    acetic acid 20.48
    dichloromethane 28.85
    cyclohexanone 34.75
    propylene glycol 65.89
    isopropyl acetate 6.33
    DMAc 376.36
    2-ethoxyethanol 141.26
    isopentanol 38.69
    n-heptane 5.01
    ethyl formate 24.66
    1,2-dichloroethane 43.08
    n-hexanol 24.63
    2-methoxyethanol 235.27
    isobutyl acetate 2.11
    tetrachloromethane 3.12
    n-pentyl acetate 8.2
    transcutol 44.76
    n-heptanol 26.7
    ethylbenzene 11.44
    MIBK 12.52
    2-propoxyethanol 64.24
    tert-butanol 82.82
    MTBE 33.46
    2-butoxyethanol 48.69
    propionic acid 18.52
    o-xylene 19.79
    formic acid 98.97
    diethyl ether 56.1
    m-xylene 12.4
    p-xylene 9.96
    chlorobenzene 5.71
    dimethyl carbonate 24.91
    n-octane 3.67
    formamide 188.29
    cyclopentanone 69.23
    2-pentanone 29.11
    anisole 27.58
    cyclopentyl methyl ether 46.43
    gamma-butyrolactone 59.46
    1-methoxy-2-propanol 108.84
    pyridine 60.12
    3-pentanone 30.43
    furfural 48.77
    n-dodecane 2.39
    diethylene glycol 72.85
    diisopropyl ether 7.48
    tert-amyl alcohol 58.6
    acetylacetone 18.36
    n-hexadecane 2.54
    acetophenone 15.9
    methyl propionate 27.89
    isopentyl acetate 4.75
    trichloroethylene 21.73
    n-nonanol 23.68
    cyclohexanol 32.54
    benzyl alcohol 29.89
    2-ethylhexanol 10.43
    isooctanol 15.96
    dipropyl ether 21.08
    1,2-dichlorobenzene 5.5
    ethyl lactate 9.21
    propylene carbonate 11.06
    n-methylformamide 211.03
    2-pentanol 29.93
    n-pentane 7.17
    1-propoxy-2-propanol 27.94
    1-methoxy-2-propyl acetate 9.26
    2-(2-methoxypropoxy) propanol 31.39
    mesitylene 7.27
    ε-caprolactone 24.4
    p-cymene 5.17
    epichlorohydrin 109.8
    1,1,1-trichloroethane 6.4
    2-aminoethanol 177.48
    morpholine-4-carbaldehyde 174.83
    sulfolane 94.03
    2,2,4-trimethylpentane 1.85
    2-methyltetrahydrofuran 68.36
    n-hexyl acetate 10.59
    isooctane 0.94
    2-(2-butoxyethoxy)ethanol 45.12
    sec-butyl acetate 3.37
    tert-butyl acetate 7.71
    decalin 2.41
    glycerin 93.24
    diglyme 72.74
    acrylic acid 18.01
    isopropyl myristate 5.67
    n-butyric acid 13.01
    acetyl acetate 4.01
    di(2-ethylhexyl) phthalate 7.19
    ethyl propionate 9.41
    nitromethane 59.74
    1,2-diethoxyethane 20.24
    benzonitrile 12.15
    trioctyl phosphate 7.39
    1-bromopropane 22.11
    gamma-valerolactone 84.27
    n-decanol 18.98
    triethyl phosphate 5.51
    4-methyl-2-pentanol 12.98
    propionitrile 33.62
    vinylene carbonate 12.02
    1,1,2-trichlorotrifluoroethane 41.0
    DMS 7.19
    cumene 7.07
    2-octanol 15.74
    2-hexanone 14.96
    octyl acetate 9.71
    limonene 6.9
    1,2-dimethoxyethane 161.67
    ethyl orthosilicate 6.26
    tributyl phosphate 5.0
    diacetone alcohol 21.98
    N,N-dimethylaniline 30.02
    acrylonitrile 42.04
    aniline 30.57
    1,3-propanediol 109.16
    bromobenzene 4.42
    dibromomethane 17.82
    1,1,2,2-tetrachloroethane 24.23
    2-methyl-cyclohexyl acetate 4.81
    tetrabutyl urea 15.37
    diisobutyl methanol 6.04
    2-phenylethanol 15.92
    styrene 10.19
    dioctyl adipate 7.87
    dimethyl sulfate 46.15
    ethyl butyrate 5.85
    methyl lactate 27.27
    butyl lactate 8.83
    diethyl carbonate 3.92
    propanediol butyl ether 30.37
    triethyl orthoformate 6.78
    p-tert-butyltoluene 4.93
    methyl 4-tert-butylbenzoate 20.64
    morpholine 175.78
    tert-butylamine 41.72
    n-dodecanol 14.49
    dimethoxymethane 228.76
    ethylene carbonate 10.42
    cyrene 35.19
    2-ethoxyethyl acetate 11.38
    2-ethylhexyl acetate 4.06
    1,2,4-trichlorobenzene 6.77
    4-methylpyridine 44.67
    dibutyl ether 11.6
    2,6-dimethyl-4-heptanol 6.04
    DEF 67.71
    dimethyl isosorbide 37.06
    tetrachloroethylene 17.84
    eugenol 24.69
    triacetin 7.74
    span 80 20.79
    1,4-butanediol 62.67
    1,1-dichloroethane 12.99
    2-methyl-1-pentanol 25.4
    methyl formate 117.54
    2-methyl-1-butanol 42.14
    n-decane 4.05
    butyronitrile 23.87
    3,7-dimethyl-1-octanol 11.68
    1-chlorooctane 9.27
    1-chlorotetradecane 4.42
    n-nonane 3.94
    undecane 3.1
    tert-butylcyclohexane 1.63
    cyclooctane 2.98
    cyclopentanol 47.65
    tetrahydropyran 65.12
    tert-amyl methyl ether 33.72
    2,5,8-trioxanonane 63.02
    1-hexene 15.4
    2-isopropoxyethanol 51.15
    2,2,2-trifluoroethanol 18.27
    methyl butyrate 11.67

    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