Isophthalic acid

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  • Identifiers

    CAS number
    121-91-5

    Molecular formula
    C8H6O4

    SMILES
    C1=CC(=CC(=C1)C(=O)O)C(=O)O

  • Odor profile

    Fragrance
    Odorless 60.42%
    Phenolic 45.29%
    Sour 42.9%
    Balsamic 38.33%
    Burnt 38.24%
    Nutty 32.51%
    Aromatic 27.31%
    Sharp 26.36%
    Bitter 25.44%
    Medicinal 22.01%

     

    Flavor
    Odorless 56.0%
    Nutty 46.59%
    Sour 44.34%
    Faint 44.28%
    Phenolic 43.3%
    Balsam 39.86%
    Mild 35.66%
    Balsamic 31.49%
    Very mild 27.77%
    Urine 26.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    5.38 (weak acid)

    Molecular weight
    166.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 653 °F (USCG, 1999)
    • 347 °C
    • Triple point temperature and pressure = 619.15 K (estimated to be equal to the melting point), 2.8020X10+3 Pa
    • Melting point = 619.15 K (determined in sealed tube)
    • 345-348 °C

    Boiling point

    • Sublimes
    • Boiling point = 753.00 K (Based on predicted value for phthalic acid by Meissner's method with a suitable adjustment for isomerism based on similar compound relationships.)

    Flash point

    • 196.46 ˚C est.

    Solubility expt.

    • Soluble in 8000 parts cold water, 460 parts boiling water; freely soluble in alcohol; practically insoluble in petroleum ether
    • In methanol: 4.0 g/100 g at 25 °C; in propanol: 1.7 g/100 g at 25 °C, 2.7 g/100 g at 50 °C; in glacial acetic acid: 0.23 g/100 g at 25 °C
    • Insoluble in benzene, ligroin and ether
    • Water solubility: 120 mg/L at 25 °C, 350 mg/L at 50 °C, 3200 mg/L at 100 °C
    • In water, 5400 mg/L at 14 °C (pH adjusted water for complete dissociation)
    • Solubility in water: none in cold water, poor in boiling water

  • Synonyms

    • ISOPHTHALIC ACID
    • 121-91-5
    • Benzene-1,3-dicarboxylic acid
    • 1,3-Benzenedicarboxylic acid
    • m-Phthalic acid
    • m-Benzenedicarboxylic acid
    • Acide isophtalique
    • Kyselina isoftalova
    • m-Dicarboxybenzene
    • NSC 15310
    • HSDB 2090
    • EINECS 204-506-4
    • meta-benzenedicarboxylic acid
    • UNII-X35216H9FJ
    • BRN 1909332
    • CCRIS 8899
    • CHEBI:30802
    • AI3-16107
    • X35216H9FJ
    • Acide isophtalique [French]
    • Kyselina isoftalova [Czech]
    • NSC-15310
    • ISOTEREPHTHALIC ACID
    • M-CARBOXYBENZOIC ACID
    • 3-CARBOXYBENZOIC ACID
    • DTXSID3021485
    • EC 204-506-4
    • 4-09-00-03292 (Beilstein Handbook Reference)
    • DTXCID301485
    • WLN: QVR CVQ
    • MLS001075180
    • iso-phthalic acid
    • 3-Carboxybenzoic acid; Isoterephthalic acid; NSC 15310; m-Benzenedicarboxylic acid
    • CAS-121-91-5
    • NSC15310
    • NCGC00164010-01
    • SMR000112097
    • MFCD00002516
    • isopthalic acid
    • 8G0
    • isophthalic acid (IPA)
    • Isophthalic acid, 99%
    • benzene-1,3-dioic acid
    • benzoic acid, 3-carboxy-
    • Isophthalic acid pound PIA)
    • SCHEMBL22462
    • ISOPHTHALIC ACID [MI]
    • Benzene,1,3-dicarboxylic acid
    • ISOPHTHALIC ACID [HSDB]
    • CHEMBL1871181
    • HMS2269O09
    • Tox21_200409
    • Tox21_300106
    • BBL011591
    • Isophthalic acid, analytical standard
    • STL163327
    • AKOS000119766
    • DS-6425
    • NCGC00164010-02
    • NCGC00164010-03
    • NCGC00254219-01
    • NCGC00257963-01
    • BP-21126
    • HY-21323
    • DB-208285
    • CS-0020265
    • I0155
    • NS00002404
    • EN300-19753
    • C22203
    • Q415253
    • Z104475158
    • 204-506-4
    • 26776-13-6
    • InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.6
    methanol 15.47
    isopropanol 8.92
    water 0.77
    ethyl acetate 3.5
    n-propanol 8.39
    acetone 9.02
    n-butanol 6.08
    acetonitrile 3.24
    DMF 74.08
    toluene 2.93
    isobutanol 3.68
    1,4-dioxane 19.51
    methyl acetate 3.52
    THF 29.89
    2-butanone 5.54
    n-pentanol 5.69
    sec-butanol 4.86
    n-hexane 0.35
    ethylene glycol 19.29
    NMP 84.02
    cyclohexane 0.2
    DMSO 73.97
    n-butyl acetate 3.39
    n-octanol 24.83
    chloroform 0.57
    n-propyl acetate 1.21
    acetic acid 7.05
    dichloromethane 1.95
    cyclohexanone 4.89
    propylene glycol 14.09
    isopropyl acetate 2.64
    DMAc 68.63
    2-ethoxyethanol 21.98
    isopentanol 4.7
    n-heptane 1.25
    ethyl formate 3.59
    1,2-dichloroethane 2.96
    n-hexanol 5.24
    2-methoxyethanol 38.45
    isobutyl acetate 0.42
    tetrachloromethane 0.18
    n-pentyl acetate 8.69
    transcutol 74.66
    n-heptanol 17.61
    ethylbenzene 1.76
    MIBK 3.05
    2-propoxyethanol 23.92
    tert-butanol 8.36
    MTBE 4.49
    2-butoxyethanol 33.55
    propionic acid 5.37
    o-xylene 3.68
    formic acid 16.65
    diethyl ether 6.44
    m-xylene 3.39
    p-xylene 1.27
    chlorobenzene 1.26
    dimethyl carbonate 6.32
    n-octane 0.98
    formamide 25.85
    cyclopentanone 11.06
    2-pentanone 4.56
    anisole 5.47
    cyclopentyl methyl ether 7.85
    gamma-butyrolactone 18.66
    1-methoxy-2-propanol 29.04
    pyridine 11.12
    3-pentanone 3.64
    furfural 19.91
    n-dodecane 1.22
    diethylene glycol 26.85
    diisopropyl ether 2.01
    tert-amyl alcohol 5.88
    acetylacetone 6.29
    n-hexadecane 1.33
    acetophenone 5.18
    methyl propionate 6.02
    isopentyl acetate 3.15
    trichloroethylene 2.79
    n-nonanol 23.38
    cyclohexanol 3.37
    benzyl alcohol 6.77
    2-ethylhexanol 3.77
    isooctanol 11.98
    dipropyl ether 6.17
    1,2-dichlorobenzene 1.83
    ethyl lactate 3.96
    propylene carbonate 6.28
    n-methylformamide 21.33
    2-pentanol 4.62
    n-pentane 0.54
    1-propoxy-2-propanol 18.02
    1-methoxy-2-propyl acetate 9.88
    2-(2-methoxypropoxy) propanol 32.2
    mesitylene 2.49
    ε-caprolactone 7.03
    p-cymene 3.18
    epichlorohydrin 17.35
    1,1,1-trichloroethane 0.5
    2-aminoethanol 21.25
    morpholine-4-carbaldehyde 51.0
    sulfolane 35.04
    2,2,4-trimethylpentane 0.39
    2-methyltetrahydrofuran 9.52
    n-hexyl acetate 14.14
    isooctane 0.36
    2-(2-butoxyethoxy)ethanol 51.0
    sec-butyl acetate 0.91
    tert-butyl acetate 3.7
    decalin 0.35
    glycerin 29.34
    diglyme 50.1
    acrylic acid 8.04
    isopropyl myristate 7.53
    n-butyric acid 4.27
    acetyl acetate 1.99
    di(2-ethylhexyl) phthalate 9.67
    ethyl propionate 1.99
    nitromethane 12.7
    1,2-diethoxyethane 13.16
    benzonitrile 3.49
    trioctyl phosphate 8.75
    1-bromopropane 1.46
    gamma-valerolactone 22.5
    n-decanol 18.36
    triethyl phosphate 3.11
    4-methyl-2-pentanol 3.47
    propionitrile 2.83
    vinylene carbonate 5.13
    1,1,2-trichlorotrifluoroethane 15.02
    DMS 5.84
    cumene 1.45
    2-octanol 11.07
    2-hexanone 2.05
    octyl acetate 12.92
    limonene 3.75
    1,2-dimethoxyethane 18.11
    ethyl orthosilicate 3.06
    tributyl phosphate 5.35
    diacetone alcohol 10.62
    N,N-dimethylaniline 7.61
    acrylonitrile 5.29
    aniline 5.23
    1,3-propanediol 14.72
    bromobenzene 0.96
    dibromomethane 1.02
    1,1,2,2-tetrachloroethane 2.76
    2-methyl-cyclohexyl acetate 3.53
    tetrabutyl urea 14.02
    diisobutyl methanol 4.08
    2-phenylethanol 7.67
    styrene 1.69
    dioctyl adipate 11.13
    dimethyl sulfate 14.52
    ethyl butyrate 2.95
    methyl lactate 12.07
    butyl lactate 10.28
    diethyl carbonate 2.1
    propanediol butyl ether 32.09
    triethyl orthoformate 3.86
    p-tert-butyltoluene 3.29
    methyl 4-tert-butylbenzoate 24.17
    morpholine 20.83
    tert-butylamine 4.92
    n-dodecanol 13.01
    dimethoxymethane 34.11
    ethylene carbonate 3.33
    cyrene 24.39
    2-ethoxyethyl acetate 14.24
    2-ethylhexyl acetate 2.4
    1,2,4-trichlorobenzene 2.61
    4-methylpyridine 6.99
    dibutyl ether 7.72
    2,6-dimethyl-4-heptanol 4.08
    DEF 12.66
    dimethyl isosorbide 36.53
    tetrachloroethylene 2.11
    eugenol 24.28
    triacetin 12.73
    span 80 26.94
    1,4-butanediol 8.53
    1,1-dichloroethane 0.83
    2-methyl-1-pentanol 4.02
    methyl formate 12.5
    2-methyl-1-butanol 3.96
    n-decane 1.83
    butyronitrile 2.53
    3,7-dimethyl-1-octanol 11.02
    1-chlorooctane 6.12
    1-chlorotetradecane 3.03
    n-nonane 1.5
    undecane 1.5
    tert-butylcyclohexane 0.33
    cyclooctane 0.28
    cyclopentanol 5.51
    tetrahydropyran 5.56
    tert-amyl methyl ether 4.92
    2,5,8-trioxanonane 50.29
    1-hexene 1.11
    2-isopropoxyethanol 11.11
    2,2,2-trifluoroethanol 4.55
    methyl butyrate 1.91

    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