Benzoic acid, ion(1-)

Overview IFRA Request a quote

  • Identifiers

    CAS number
    766-76-7

    Molecular formula
    C7H5O2-

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

  • Odor profile

    Fragrance
    Balsamic 55.91%
    Sweet 45.22%
    Phenolic 44.55%
    Honey 41.4%
    Odorless 39.87%
    Powdery 32.63%
    Bitter 32.61%
    Almond 31.86%
    Aromatic 30.41%
    Nutty 29.15%

     

    Flavor
    Balsam 51.88%
    Sweet 42.62%
    Phenolic 39.32%
    Honey 37.07%
    Faint 36.45%
    Nutty 36.39%
    Balsamic 34.57%
    Almond 30.58%
    Odorless 29.79%
    Hawthorn 28.48%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    4.16 (weak acid)

    Molecular weight
    121.11 g/mol

    Flash point

    • 79.47 ˚C est.

  • Synonyms

    • benzoate
    • 766-76-7
    • benzoic acid anion
    • Benzoic acid, ion(1-)
    • Phenylformate
    • benzoate anion
    • Benzeneformate
    • Tennplas
    • Benzenemethanoate
    • Phenylcarboxylate
    • Benzenecarboxylate
    • Retarded BA
    • Oracyclic acid
    • benzene-carboxylate
    • Benzene formic acid
    • Phenyl carboxylic acid
    • GTPL4565
    • DTXSID4043771
    • BDBM36181
    • CHEBI:16150
    • STL483236
    • NCGC00247905-01
    • Q27075054

  • Applications

    Benzoate (benzoic acid, ion(1-)) is widely used as a preservative in foods and beverages (as sodium or potassium benzoate) and in cosmetics and personal care formulations. It also serves as a feedstock in fragrance and flavor chemistry, enabling the synthesis of aromatic esters such as benzyl benzoate used in perfumery. In pharmaceuticals and fine chemicals, benzoates act as intermediates for benzoyl derivatives and related esterifications in the synthesis of active pharmaceutical ingredients and related compounds. The compound is a key chemical intermediate for producing benzoyl chloride and other derivatives that underpin coatings, adhesives, and resin formulations. Depending on local regulations and formulation limits, benzoate salts can be used in various industrial and consumer products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 632.17
    methanol 993.5
    isopropanol 399.32
    water 4.67
    ethyl acetate 659.77
    n-propanol 473.45
    acetone 1008.37
    n-butanol 439.0
    acetonitrile 1043.2
    DMF 3944.12
    toluene 214.93
    isobutanol 303.69
    1,4-dioxane 858.33
    methyl acetate 1113.22
    THF 1033.07
    2-butanone 978.04
    n-pentanol 323.69
    sec-butanol 454.85
    n-hexane 35.32
    ethylene glycol 244.92
    NMP 1421.23
    cyclohexane 31.55
    DMSO 1475.55
    n-butyl acetate 344.01
    n-octanol 368.93
    chloroform 502.89
    n-propyl acetate 408.76
    acetic acid 522.39
    dichloromethane 510.17
    cyclohexanone 555.59
    propylene glycol 228.57
    isopropyl acetate 324.21
    DMAc 2025.36
    2-ethoxyethanol 718.46
    isopentanol 354.33
    n-heptane 28.12
    ethyl formate 498.13
    1,2-dichloroethane 619.73
    n-hexanol 345.39
    2-methoxyethanol 1381.3
    isobutyl acetate 186.27
    tetrachloromethane 56.73
    n-pentyl acetate 310.99
    transcutol 4353.68
    n-heptanol 233.58
    ethylbenzene 161.99
    MIBK 326.4
    2-propoxyethanol 682.59
    tert-butanol 434.56
    MTBE 427.98
    2-butoxyethanol 487.52
    propionic acid 516.25
    o-xylene 164.38
    formic acid 328.13
    diethyl ether 522.6
    m-xylene 166.39
    p-xylene 163.87
    chlorobenzene 289.49
    dimethyl carbonate 436.99
    n-octane 25.15
    formamide 941.0
    cyclopentanone 768.64
    2-pentanone 636.96
    anisole 439.21
    cyclopentyl methyl ether 416.57
    gamma-butyrolactone 929.59
    1-methoxy-2-propanol 911.38
    pyridine 820.81
    3-pentanone 479.93
    furfural 933.42
    n-dodecane 28.5
    diethylene glycol 595.63
    diisopropyl ether 122.37
    tert-amyl alcohol 477.99
    acetylacetone 602.45
    n-hexadecane 31.45
    acetophenone 387.3
    methyl propionate 736.8
    isopentyl acetate 274.68
    trichloroethylene 1049.86
    n-nonanol 319.22
    cyclohexanol 283.84
    benzyl alcohol 317.47
    2-ethylhexanol 191.94
    isooctanol 170.86
    dipropyl ether 184.96
    1,2-dichlorobenzene 288.95
    ethyl lactate 254.48
    propylene carbonate 445.75
    n-methylformamide 1572.39
    2-pentanol 339.17
    n-pentane 32.41
    1-propoxy-2-propanol 469.89
    1-methoxy-2-propyl acetate 408.47
    2-(2-methoxypropoxy) propanol 566.18
    mesitylene 108.73
    ε-caprolactone 585.08
    p-cymene 82.14
    epichlorohydrin 1118.64
    1,1,1-trichloroethane 350.07
    2-aminoethanol 406.56
    morpholine-4-carbaldehyde 1388.92
    sulfolane 901.77
    2,2,4-trimethylpentane 22.74
    2-methyltetrahydrofuran 614.03
    n-hexyl acetate 531.83
    isooctane 19.77
    2-(2-butoxyethoxy)ethanol 1029.79
    sec-butyl acetate 246.21
    tert-butyl acetate 341.59
    decalin 30.6
    glycerin 357.26
    diglyme 1572.92
    acrylic acid 515.62
    isopropyl myristate 187.56
    n-butyric acid 495.75
    acetyl acetate 301.14
    di(2-ethylhexyl) phthalate 136.83
    ethyl propionate 381.59
    nitromethane 1762.13
    1,2-diethoxyethane 755.76
    benzonitrile 434.03
    trioctyl phosphate 123.77
    1-bromopropane 306.66
    gamma-valerolactone 1017.26
    n-decanol 240.12
    triethyl phosphate 125.12
    4-methyl-2-pentanol 183.24
    propionitrile 638.43
    vinylene carbonate 469.28
    1,1,2-trichlorotrifluoroethane 609.54
    DMS 463.54
    cumene 101.89
    2-octanol 207.03
    2-hexanone 453.06
    octyl acetate 262.88
    limonene 106.02
    1,2-dimethoxyethane 1139.39
    ethyl orthosilicate 110.64
    tributyl phosphate 156.02
    diacetone alcohol 542.97
    N,N-dimethylaniline 262.47
    acrylonitrile 1066.49
    aniline 294.32
    1,3-propanediol 532.98
    bromobenzene 254.63
    dibromomethane 323.06
    1,1,2,2-tetrachloroethane 784.99
    2-methyl-cyclohexyl acetate 163.26
    tetrabutyl urea 233.4
    diisobutyl methanol 118.42
    2-phenylethanol 309.09
    styrene 213.44
    dioctyl adipate 236.32
    dimethyl sulfate 564.34
    ethyl butyrate 246.09
    methyl lactate 454.03
    butyl lactate 285.82
    diethyl carbonate 180.67
    propanediol butyl ether 663.63
    triethyl orthoformate 157.87
    p-tert-butyltoluene 80.02
    methyl 4-tert-butylbenzoate 327.14
    morpholine 1084.83
    tert-butylamine 221.66
    n-dodecanol 173.45
    dimethoxymethane 1271.37
    ethylene carbonate 338.42
    cyrene 288.88
    2-ethoxyethyl acetate 509.31
    2-ethylhexyl acetate 208.41
    1,2,4-trichlorobenzene 318.91
    4-methylpyridine 779.95
    dibutyl ether 369.88
    2,6-dimethyl-4-heptanol 118.42
    DEF 1137.67
    dimethyl isosorbide 601.4
    tetrachloroethylene 447.07
    eugenol 421.82
    triacetin 425.39
    span 80 395.19
    1,4-butanediol 224.04
    1,1-dichloroethane 463.36
    2-methyl-1-pentanol 286.26
    methyl formate 1057.05
    2-methyl-1-butanol 357.13
    n-decane 43.1
    butyronitrile 511.62
    3,7-dimethyl-1-octanol 282.45
    1-chlorooctane 181.05
    1-chlorotetradecane 75.43
    n-nonane 40.56
    undecane 34.73
    tert-butylcyclohexane 29.49
    cyclooctane 17.83
    cyclopentanol 289.49
    tetrahydropyran 545.93
    tert-amyl methyl ether 386.3
    2,5,8-trioxanonane 1051.58
    1-hexene 152.64
    2-isopropoxyethanol 424.64
    2,2,2-trifluoroethanol 212.17
    methyl butyrate 538.89

    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