Alpha-Methylisocitric Acid

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  • Identifiers

    CAS number
    6061-95-6

    Molecular formula
    C7H10O7

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.22%
    Sour 39.18%
    Caramellic 29.8%
    Buttery 28.31%
    Sweet 27.85%
    Savory 25.08%
    Milky 24.95%
    Creamy 23.41%
    Sharp 22.61%
    Burnt 21.25%

     

    Flavor
    Odorless 71.39%
    Very mild 40.55%
    Sour 34.34%
    Mild 30.75%
    Bland 26.44%
    Caramellic 25.58%
    Yeast 23.4%
    Sweet-like 22.14%
    Musty 21.79%
    Acidic 21.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.6

    pKa est.
    3.07 (weak acid)

    Molecular weight
    206.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    404°C

    Flash point

    • 218.48 ˚C est.

  • Synonyms

    • 8518EC1Z2E
    • 2-Methylisocitric acid
    • RefChem:555879
    • .ALPHA.-METHYLISOCITRIC ACID
    • PENTARIC ACID, 3-CARBOXY-2,3-DIDEOXY-4-C-METHYL-
    • alpha-methylisocitric acid
    • 3-hydroxybutane-1,2,3-tricarboxylic acid
    • threo-alpha-Methylisocitrate
    • 6061-95-6
    • alpha-Methylisocitrate
    • 3-Hydroxy-1,2,3-butanetricarboxylate
    • 3-Carboxy-2,3-dideoxy-4-C-methylpentaric acid
    • DL-threo-alpha-Methylisocitrate
    • UNII-8518EC1Z2E
    • 1,2,3-Butanetricarboxylic acid, 3-hydroxy-
    • d.l-methylisocitrate
    • methyl isocitric acid
    • DL-Methylisocitric acid
    • (2R,3S)2-methylisocitrate
    • SCHEMBL321093
    • DTXSID20976051
    • CHEBI:142525
    • 3-hydroxy-1,2,3-Butanetricarboxylic acid
    • 6061-95-6

  • Applications

    Alpha-Methylisocitric Acid (CAS 6061-95-6) is used as an organic synthesis intermediate across pharmaceutical and specialty chemical sectors, may function as a chelating agent and stabilizer in cleaning formulations and cosmetics, serves as a building block for fragrance chemistry, and can act as a precursor for polymer and advanced material synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 392.41
    methanol 714.78
    isopropanol 152.11
    water 525.09
    ethyl acetate 32.81
    n-propanol 232.92
    acetone 259.48
    n-butanol 129.45
    acetonitrile 83.37
    DMF 1417.64
    toluene 34.27
    isobutanol 99.22
    1,4-dioxane 342.9
    methyl acetate 56.25
    THF 401.2
    2-butanone 109.89
    n-pentanol 86.35
    sec-butanol 106.23
    n-hexane 17.0
    ethylene glycol 447.78
    NMP 415.52
    cyclohexane 19.77
    DMSO 1263.4
    n-butyl acetate 10.36
    n-octanol 33.83
    chloroform 14.23
    n-propyl acetate 17.49
    acetic acid 60.89
    dichloromethane 41.61
    cyclohexanone 76.64
    propylene glycol 197.29
    isopropyl acetate 16.82
    DMAc 739.55
    2-ethoxyethanol 352.18
    isopentanol 70.65
    n-heptane 16.19
    ethyl formate 64.0
    1,2-dichloroethane 71.03
    n-hexanol 48.45
    2-methoxyethanol 657.87
    isobutyl acetate 5.15
    tetrachloromethane 6.73
    n-pentyl acetate 10.74
    transcutol 81.42
    n-heptanol 39.94
    ethylbenzene 22.78
    MIBK 30.87
    2-propoxyethanol 151.04
    tert-butanol 146.4
    MTBE 63.27
    2-butoxyethanol 87.3
    propionic acid 44.51
    o-xylene 36.28
    formic acid 337.68
    diethyl ether 122.35
    m-xylene 25.27
    p-xylene 19.14
    chlorobenzene 9.25
    dimethyl carbonate 68.54
    n-octane 8.9
    formamide 529.49
    cyclopentanone 137.24
    2-pentanone 73.73
    anisole 52.36
    cyclopentyl methyl ether 101.43
    gamma-butyrolactone 126.45
    1-methoxy-2-propanol 281.0
    pyridine 94.93
    3-pentanone 69.79
    furfural 98.05
    n-dodecane 5.04
    diethylene glycol 206.38
    diisopropyl ether 19.89
    tert-amyl alcohol 100.49
    acetylacetone 54.65
    n-hexadecane 5.25
    acetophenone 31.21
    methyl propionate 71.09
    isopentyl acetate 7.24
    trichloroethylene 34.12
    n-nonanol 32.77
    cyclohexanol 70.52
    benzyl alcohol 55.67
    2-ethylhexanol 19.28
    isooctanol 22.46
    dipropyl ether 52.64
    1,2-dichlorobenzene 8.46
    ethyl lactate 23.93
    propylene carbonate 25.39
    n-methylformamide 541.93
    2-pentanol 61.3
    n-pentane 21.15
    1-propoxy-2-propanol 56.78
    1-methoxy-2-propyl acetate 19.88
    2-(2-methoxypropoxy) propanol 46.35
    mesitylene 17.29
    ε-caprolactone 51.55
    p-cymene 10.03
    epichlorohydrin 190.07
    1,1,1-trichloroethane 11.58
    2-aminoethanol 479.14
    morpholine-4-carbaldehyde 416.82
    sulfolane 193.31
    2,2,4-trimethylpentane 4.53
    2-methyltetrahydrofuran 128.9
    n-hexyl acetate 14.19
    isooctane 2.59
    2-(2-butoxyethoxy)ethanol 72.62
    sec-butyl acetate 8.34
    tert-butyl acetate 18.47
    decalin 6.77
    glycerin 297.35
    diglyme 139.27
    acrylic acid 45.44
    isopropyl myristate 8.07
    n-butyric acid 33.38
    acetyl acetate 10.78
    di(2-ethylhexyl) phthalate 8.35
    ethyl propionate 24.1
    nitromethane 160.68
    1,2-diethoxyethane 35.69
    benzonitrile 17.19
    trioctyl phosphate 9.67
    1-bromopropane 33.82
    gamma-valerolactone 211.45
    n-decanol 26.8
    triethyl phosphate 10.4
    4-methyl-2-pentanol 25.86
    propionitrile 60.03
    vinylene carbonate 26.16
    1,1,2-trichlorotrifluoroethane 85.94
    DMS 11.94
    cumene 14.3
    2-octanol 19.99
    2-hexanone 31.41
    octyl acetate 12.87
    limonene 14.52
    1,2-dimethoxyethane 384.37
    ethyl orthosilicate 11.62
    tributyl phosphate 6.03
    diacetone alcohol 53.05
    N,N-dimethylaniline 55.99
    acrylonitrile 75.1
    aniline 54.36
    1,3-propanediol 280.86
    bromobenzene 6.89
    dibromomethane 26.94
    1,1,2,2-tetrachloroethane 40.1
    2-methyl-cyclohexyl acetate 8.51
    tetrabutyl urea 20.71
    diisobutyl methanol 10.82
    2-phenylethanol 28.08
    styrene 19.29
    dioctyl adipate 10.89
    dimethyl sulfate 110.59
    ethyl butyrate 13.51
    methyl lactate 76.17
    butyl lactate 12.17
    diethyl carbonate 7.93
    propanediol butyl ether 51.15
    triethyl orthoformate 13.8
    p-tert-butyltoluene 9.66
    methyl 4-tert-butylbenzoate 30.46
    morpholine 385.57
    tert-butylamine 73.59
    n-dodecanol 21.33
    dimethoxymethane 538.8
    ethylene carbonate 26.61
    cyrene 72.43
    2-ethoxyethyl acetate 16.57
    2-ethylhexyl acetate 6.12
    1,2,4-trichlorobenzene 9.44
    4-methylpyridine 71.17
    dibutyl ether 18.73
    2,6-dimethyl-4-heptanol 10.82
    DEF 172.07
    dimethyl isosorbide 59.39
    tetrachloroethylene 33.33
    eugenol 36.14
    triacetin 10.75
    span 80 31.5
    1,4-butanediol 160.71
    1,1-dichloroethane 22.15
    2-methyl-1-pentanol 44.52
    methyl formate 323.64
    2-methyl-1-butanol 76.65
    n-decane 8.22
    butyronitrile 46.47
    3,7-dimethyl-1-octanol 15.41
    1-chlorooctane 13.69
    1-chlorotetradecane 7.02
    n-nonane 8.57
    undecane 6.31
    tert-butylcyclohexane 4.01
    cyclooctane 11.63
    cyclopentanol 104.15
    tetrahydropyran 148.97
    tert-amyl methyl ether 63.82
    2,5,8-trioxanonane 111.62
    1-hexene 30.07
    2-isopropoxyethanol 118.05
    2,2,2-trifluoroethanol 51.66
    methyl butyrate 30.44

    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