1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)

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  • Identifiers

    CAS number
    3965-55-7

    Molecular formula
    C10H10NaO7S

    SMILES
    COC(=O)C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)OC.[Na]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 68.9%
    Fruity 29.28%
    Grape 27.06%
    Burnt 25.05%
    Sour 21.8%
    Winey 21.32%
    Sharp 20.38%
    Cooked 20.18%
    Pungent 20.16%
    Caramellic 19.7%

     

    Flavor
    Bitter 63.16%
    Odorless 34.39%
    Bland 22.76%
    Very mild 21.63%
    Nitrile 20.27%
    Orange flower 19.29%
    Broom 19.26%
    Aniseed 19.23%
    Lovage 19.12%
    Bread crust 19.1%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    6.19 (neutral)

    Molecular weight
    297.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    458°C

    Flash point

    • 207.95 ˚C est.

  • Synonyms

    • RefChem:1052665
    • 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1)
    • 3965-55-7
    • Dimethyl 5-sulfoisophthalate sodium salt
    • 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt
    • SCHEMBL29620305
    • AKOS025310571
    • AKOS028109581
    • 3965-55-7

  • Applications

    1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt (1:1) (CAS 3965-55-7) is commonly used as an intermediate in the synthesis of specialty dyes and pigment dispersants; it also functions as an anionic surfactant/dispersant additive in coatings, inks, and cleaning formulations; in polymer and plastics formulations it can serve as a functionalized co-monomer or compatibilizer; and it is sometimes evaluated for use in agricultural or industrial formulations as a surfactant component or processing aid, with usage governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.34
    methanol 46.03
    isopropanol 6.32
    water 1.62
    ethyl acetate 7.63
    n-propanol 7.75
    acetone 27.81
    n-butanol 3.86
    acetonitrile 8.25
    DMF 349.7
    toluene 1.66
    isobutanol 2.87
    1,4-dioxane 17.77
    methyl acetate 13.29
    THF 36.28
    2-butanone 14.85
    n-pentanol 2.46
    sec-butanol 4.2
    n-hexane 0.14
    ethylene glycol 20.19
    NMP 282.6
    cyclohexane 0.26
    DMSO 330.39
    n-butyl acetate 5.33
    n-octanol 2.39
    chloroform 3.0
    n-propyl acetate 5.05
    acetic acid 26.29
    dichloromethane 8.3
    cyclohexanone 14.51
    propylene glycol 15.62
    isopropyl acetate 4.23
    DMAc 192.27
    2-ethoxyethanol 34.25
    isopentanol 2.35
    n-heptane 0.26
    ethyl formate 12.7
    1,2-dichloroethane 7.17
    n-hexanol 2.47
    2-methoxyethanol 80.32
    isobutyl acetate 1.06
    tetrachloromethane 0.38
    n-pentyl acetate 3.65
    transcutol 54.69
    n-heptanol 2.47
    ethylbenzene 1.04
    MIBK 3.97
    2-propoxyethanol 26.09
    tert-butanol 4.84
    MTBE 3.19
    2-butoxyethanol 13.77
    propionic acid 12.08
    o-xylene 2.01
    formic acid 69.7
    diethyl ether 5.97
    m-xylene 1.16
    p-xylene 1.12
    chlorobenzene 1.76
    dimethyl carbonate 21.46
    n-octane 0.1
    formamide 177.37
    cyclopentanone 37.49
    2-pentanone 9.64
    anisole 9.25
    cyclopentyl methyl ether 8.66
    gamma-butyrolactone 56.09
    1-methoxy-2-propanol 48.63
    pyridine 19.74
    3-pentanone 8.38
    furfural 75.57
    n-dodecane 0.07
    diethylene glycol 37.75
    diisopropyl ether 1.02
    tert-amyl alcohol 4.74
    acetylacetone 18.88
    n-hexadecane 0.08
    acetophenone 14.11
    methyl propionate 15.4
    isopentyl acetate 3.18
    trichloroethylene 10.78
    n-nonanol 2.21
    cyclohexanol 2.67
    benzyl alcohol 9.02
    2-ethylhexanol 1.52
    isooctanol 1.56
    dipropyl ether 3.92
    1,2-dichlorobenzene 2.83
    ethyl lactate 10.69
    propylene carbonate 18.58
    n-methylformamide 110.48
    2-pentanol 2.11
    n-pentane 0.19
    1-propoxy-2-propanol 16.44
    1-methoxy-2-propyl acetate 14.88
    2-(2-methoxypropoxy) propanol 19.39
    mesitylene 0.79
    ε-caprolactone 17.14
    p-cymene 1.14
    epichlorohydrin 36.78
    1,1,1-trichloroethane 1.06
    2-aminoethanol 24.84
    morpholine-4-carbaldehyde 149.71
    sulfolane 120.08
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 11.91
    n-hexyl acetate 4.54
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 18.28
    sec-butyl acetate 2.11
    tert-butyl acetate 5.12
    decalin 0.15
    glycerin 43.95
    diglyme 49.14
    acrylic acid 21.26
    isopropyl myristate 1.69
    n-butyric acid 7.44
    acetyl acetate 5.8
    di(2-ethylhexyl) phthalate 3.86
    ethyl propionate 6.19
    nitromethane 89.44
    1,2-diethoxyethane 7.98
    benzonitrile 5.13
    trioctyl phosphate 2.38
    1-bromopropane 1.76
    gamma-valerolactone 72.99
    n-decanol 1.51
    triethyl phosphate 4.7
    4-methyl-2-pentanol 1.01
    propionitrile 4.32
    vinylene carbonate 19.87
    1,1,2-trichlorotrifluoroethane 44.93
    DMS 9.5
    cumene 0.75
    2-octanol 1.27
    2-hexanone 4.7
    octyl acetate 2.73
    limonene 1.65
    1,2-dimethoxyethane 47.47
    ethyl orthosilicate 3.71
    tributyl phosphate 2.74
    diacetone alcohol 13.67
    N,N-dimethylaniline 10.53
    acrylonitrile 12.19
    aniline 6.82
    1,3-propanediol 18.52
    bromobenzene 1.16
    dibromomethane 3.25
    1,1,2,2-tetrachloroethane 8.59
    2-methyl-cyclohexyl acetate 4.51
    tetrabutyl urea 6.8
    diisobutyl methanol 0.97
    2-phenylethanol 6.93
    styrene 1.48
    dioctyl adipate 4.89
    dimethyl sulfate 63.75
    ethyl butyrate 6.04
    methyl lactate 29.54
    butyl lactate 7.79
    diethyl carbonate 4.74
    propanediol butyl ether 13.46
    triethyl orthoformate 5.53
    p-tert-butyltoluene 1.15
    methyl 4-tert-butylbenzoate 14.87
    morpholine 32.28
    tert-butylamine 2.08
    n-dodecanol 0.99
    dimethoxymethane 92.51
    ethylene carbonate 10.14
    cyrene 37.01
    2-ethoxyethyl acetate 10.43
    2-ethylhexyl acetate 2.31
    1,2,4-trichlorobenzene 4.25
    4-methylpyridine 14.18
    dibutyl ether 1.86
    2,6-dimethyl-4-heptanol 0.97
    DEF 36.77
    dimethyl isosorbide 36.32
    tetrachloroethylene 6.36
    eugenol 16.44
    triacetin 13.1
    span 80 10.93
    1,4-butanediol 7.13
    1,1-dichloroethane 1.8
    2-methyl-1-pentanol 1.66
    methyl formate 74.16
    2-methyl-1-butanol 2.71
    n-decane 0.14
    butyronitrile 2.91
    3,7-dimethyl-1-octanol 1.6
    1-chlorooctane 0.71
    1-chlorotetradecane 0.25
    n-nonane 0.13
    undecane 0.09
    tert-butylcyclohexane 0.1
    cyclooctane 0.12
    cyclopentanol 5.28
    tetrahydropyran 6.01
    tert-amyl methyl ether 3.71
    2,5,8-trioxanonane 33.11
    1-hexene 0.53
    2-isopropoxyethanol 13.28
    2,2,2-trifluoroethanol 16.62
    methyl butyrate 8.6

    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