2-Carboxy-6-methylphenolate

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  • Identifiers

    CAS number
    45848-87-1

    Molecular formula
    C8H7O3-

    SMILES
    CC1=C(C(=CC=C1)C(=O)O)[O-]

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 56.18%
    Sweet 44.03%
    Odorless 42.3%
    Balsamic 31.85%
    Bitter 31.41%
    Powdery 29.38%
    Animal 29.22%
    Vanilla 27.79%
    Aromatic 27.64%
    Medicinal 27.09%

     

    Flavor
    Phenolic 55.71%
    Mild 43.14%
    Odorless 42.67%
    Nutty 36.35%
    Faint 30.38%
    Powdery 26.64%
    Bitter 26.58%
    Sweet 24.36%
    Urine 23.86%
    Balsamic 23.59%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    5.79 (weak acid)

    Molecular weight
    151.14 g/mol

    Flash point

    • 124.79 ˚C est.

  • Synonyms

    • 2-carboxy-6-methylphenolate
    • DTXSID701333164
    • RefChem:1062705
    • DTXCID901496495
    • 3-Methylsalicylate
    • 2-hydroxy-3-methylbenzoate
    • 45848-87-1
    • CHEBI:178230
    • CHEBI:231638
    • 45848-87-1

  • Applications

    For 2-Carboxy-6-methylphenolate (CAS 45848-87-1), practical applications are mainly in organic synthesis and metal chemistry: it is used as an intermediate in organic synthesis; it acts as a chelating ligand for metal ions and as a precursor for metal–organic complexes used in catalysis and material development; it serves as a precursor or component in dye and pigment chemistry for coatings, inks, and finishes; it is used as a functional additive in polymer formulations to improve stability and dispersibility; and it may play a role in the development of coordination compounds for electronic materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 245.57
    methanol 314.01
    isopropanol 183.41
    water 3.07
    ethyl acetate 164.5
    n-propanol 175.08
    acetone 311.2
    n-butanol 173.03
    acetonitrile 138.59
    DMF 830.16
    toluene 57.66
    isobutanol 127.35
    1,4-dioxane 426.9
    methyl acetate 165.23
    THF 1505.2
    2-butanone 225.79
    n-pentanol 166.91
    sec-butanol 173.86
    n-hexane 20.96
    ethylene glycol 155.58
    NMP 300.86
    cyclohexane 8.14
    DMSO 915.16
    n-butyl acetate 102.94
    n-octanol 137.71
    chloroform 149.75
    n-propyl acetate 114.26
    acetic acid 87.37
    dichloromethane 183.48
    cyclohexanone 181.14
    propylene glycol 95.96
    isopropyl acetate 108.63
    DMAc 339.34
    2-ethoxyethanol 291.99
    isopentanol 151.42
    n-heptane 13.3
    ethyl formate 124.96
    1,2-dichloroethane 205.32
    n-hexanol 193.42
    2-methoxyethanol 447.54
    isobutyl acetate 66.31
    tetrachloromethane 30.64
    n-pentyl acetate 88.65
    transcutol 289.8
    n-heptanol 130.34
    ethylbenzene 53.55
    MIBK 164.44
    2-propoxyethanol 354.26
    tert-butanol 270.68
    MTBE 185.07
    2-butoxyethanol 205.04
    propionic acid 90.32
    o-xylene 49.91
    formic acid 91.0
    diethyl ether 190.25
    m-xylene 71.52
    p-xylene 54.85
    chlorobenzene 71.63
    dimethyl carbonate 121.3
    n-octane 10.83
    formamide 164.38
    cyclopentanone 448.98
    2-pentanone 227.99
    anisole 151.36
    cyclopentyl methyl ether 281.46
    gamma-butyrolactone 433.7
    1-methoxy-2-propanol 361.79
    pyridine 132.31
    3-pentanone 134.36
    furfural 251.64
    n-dodecane 11.57
    diethylene glycol 326.22
    diisopropyl ether 66.6
    tert-amyl alcohol 220.46
    acetylacetone 239.83
    n-hexadecane 12.91
    acetophenone 104.95
    methyl propionate 166.97
    isopentyl acetate 90.95
    trichloroethylene 227.45
    n-nonanol 114.07
    cyclohexanol 110.63
    benzyl alcohol 110.08
    2-ethylhexanol 93.8
    isooctanol 97.24
    dipropyl ether 89.47
    1,2-dichlorobenzene 69.83
    ethyl lactate 84.8
    propylene carbonate 142.95
    n-methylformamide 306.83
    2-pentanol 142.11
    n-pentane 15.19
    1-propoxy-2-propanol 189.15
    1-methoxy-2-propyl acetate 128.45
    2-(2-methoxypropoxy) propanol 130.08
    mesitylene 51.74
    ε-caprolactone 143.84
    p-cymene 35.39
    epichlorohydrin 574.85
    1,1,1-trichloroethane 118.63
    2-aminoethanol 174.19
    morpholine-4-carbaldehyde 314.23
    sulfolane 508.64
    2,2,4-trimethylpentane 13.24
    2-methyltetrahydrofuran 381.08
    n-hexyl acetate 133.03
    isooctane 15.17
    2-(2-butoxyethoxy)ethanol 202.37
    sec-butyl acetate 73.9
    tert-butyl acetate 151.22
    decalin 14.13
    glycerin 164.33
    diglyme 310.19
    acrylic acid 81.63
    isopropyl myristate 64.21
    n-butyric acid 118.63
    acetyl acetate 77.42
    di(2-ethylhexyl) phthalate 49.15
    ethyl propionate 117.05
    nitromethane 248.38
    1,2-diethoxyethane 110.03
    benzonitrile 90.77
    trioctyl phosphate 54.01
    1-bromopropane 120.98
    gamma-valerolactone 343.53
    n-decanol 88.87
    triethyl phosphate 47.43
    4-methyl-2-pentanol 96.59
    propionitrile 124.81
    vinylene carbonate 112.24
    1,1,2-trichlorotrifluoroethane 205.86
    DMS 89.61
    cumene 41.51
    2-octanol 97.11
    2-hexanone 156.17
    octyl acetate 83.38
    limonene 46.16
    1,2-dimethoxyethane 383.33
    ethyl orthosilicate 45.02
    tributyl phosphate 48.82
    diacetone alcohol 234.52
    N,N-dimethylaniline 99.89
    acrylonitrile 159.43
    aniline 82.22
    1,3-propanediol 211.67
    bromobenzene 68.26
    dibromomethane 132.73
    1,1,2,2-tetrachloroethane 185.95
    2-methyl-cyclohexyl acetate 64.52
    tetrabutyl urea 71.57
    diisobutyl methanol 60.73
    2-phenylethanol 127.91
    styrene 59.15
    dioctyl adipate 67.6
    dimethyl sulfate 228.5
    ethyl butyrate 79.23
    methyl lactate 125.11
    butyl lactate 74.03
    diethyl carbonate 51.16
    propanediol butyl ether 158.8
    triethyl orthoformate 51.88
    p-tert-butyltoluene 39.94
    methyl 4-tert-butylbenzoate 117.9
    morpholine 413.79
    tert-butylamine 140.85
    n-dodecanol 67.47
    dimethoxymethane 515.73
    ethylene carbonate 94.84
    cyrene 132.42
    2-ethoxyethyl acetate 100.52
    2-ethylhexyl acetate 66.36
    1,2,4-trichlorobenzene 74.3
    4-methylpyridine 138.76
    dibutyl ether 78.91
    2,6-dimethyl-4-heptanol 60.73
    DEF 196.04
    dimethyl isosorbide 193.32
    tetrachloroethylene 116.53
    eugenol 136.25
    triacetin 77.63
    span 80 108.92
    1,4-butanediol 135.79
    1,1-dichloroethane 144.83
    2-methyl-1-pentanol 131.31
    methyl formate 261.59
    2-methyl-1-butanol 136.36
    n-decane 17.1
    butyronitrile 144.13
    3,7-dimethyl-1-octanol 94.08
    1-chlorooctane 72.3
    1-chlorotetradecane 32.35
    n-nonane 15.98
    undecane 14.03
    tert-butylcyclohexane 17.85
    cyclooctane 6.21
    cyclopentanol 177.39
    tetrahydropyran 267.84
    tert-amyl methyl ether 148.38
    2,5,8-trioxanonane 213.67
    1-hexene 76.94
    2-isopropoxyethanol 192.38
    2,2,2-trifluoroethanol 60.36
    methyl butyrate 145.13

    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