3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, 3,3a(2)-(thiodi-2,1-ethanediyl) 5,5a(2)-dimethyl ester

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  • Identifiers

    CAS number
    120218-34-0

    Molecular formula
    C24H32N2O8S

    SMILES
    CC1=C(CC(=C(N1)C)C(=O)OCCSCCOC(=O)C2=C(NC(=C(C2)C(=O)OC)C)C)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 37.52%
    Roasted 30.7%
    Fruity 27.96%
    Grape 26.77%
    Meaty 25.38%
    Sweet 23.73%
    Nutty 23.0%
    Savory 22.26%
    Cooked 21.23%
    Fresh 20.17%

     

    Flavor
    Bitter 47.84%
    Fruity 25.94%
    Odorless 25.64%
    Very mild 22.97%
    Taco 21.34%
    Cooked 20.44%
    Extremely sweet 20.23%
    Toffee 20.21%
    Seedy 20.15%
    Orange flower 20.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.24 (neutral)

    Molecular weight
    508.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    350°C

    Flash point

    • 243.98 ˚C est.

  • Synonyms

    • SCHEMBL3829818
    • DGTLOIKLYHWFLN-UHFFFAOYSA-N
    • DTXSID201110060
    • 120218-34-0
    • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, 3,3a(2)-(thiodi-2,1-ethanediyl) 5,5a(2)-dimethyl ester
    • 120218-34-0

  • Applications

    3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, 3,3a(2)-(thiodi-2,1-ethanediyl) 5,5a(2)-dimethyl ester (CAS 120218-34-0) is a versatile building block across industries. It often serves as a multidentate ligand for metal centers, thanks to the pyridyl nitrogen and carboxylate groups, enabling the formation of coordination polymers and metal-organic frameworks (MOFs) for potential gas storage, separation, or catalysis. It can be employed as an intermediate in the synthesis of functionalized pyridyl ligands and metal complexes. The thioether-containing diester scaffold supports use as a crosslinker or monomer in specialty polymers, potentially improving thermal and mechanical properties. In coatings and inks, it may act as a chelating agent to modulate metal ion interactions and pigment dispersion. It has also been explored as a component in electronic or optoelectronic materials through its ability to form luminescent or metal complex systems. As a chemical building block, it may be used to access a range of heterocyclic or fine chemical products; all uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.97
    methanol 7.91
    isopropanol 1.36
    water 0.13
    ethyl acetate 5.28
    n-propanol 3.2
    acetone 6.64
    n-butanol 2.01
    acetonitrile 2.43
    DMF 77.41
    toluene 1.56
    isobutanol 1.65
    1,4-dioxane 6.01
    methyl acetate 7.12
    THF 18.3
    2-butanone 9.2
    n-pentanol 1.2
    sec-butanol 1.94
    n-hexane 0.07
    ethylene glycol 2.03
    NMP 222.82
    cyclohexane 0.07
    DMSO 36.54
    n-butyl acetate 1.48
    n-octanol 0.46
    chloroform 28.77
    n-propyl acetate 1.84
    acetic acid 24.5
    dichloromethane 29.66
    cyclohexanone 15.36
    propylene glycol 3.66
    isopropyl acetate 2.34
    DMAc 130.77
    2-ethoxyethanol 7.9
    isopentanol 1.12
    n-heptane 0.05
    ethyl formate 5.67
    1,2-dichloroethane 10.13
    n-hexanol 0.51
    2-methoxyethanol 19.82
    isobutyl acetate 0.71
    tetrachloromethane 1.93
    n-pentyl acetate 1.9
    transcutol 11.16
    n-heptanol 0.66
    ethylbenzene 0.46
    MIBK 1.77
    2-propoxyethanol 6.56
    tert-butanol 1.07
    MTBE 0.97
    2-butoxyethanol 4.12
    propionic acid 12.13
    o-xylene 1.03
    formic acid 25.59
    diethyl ether 1.55
    m-xylene 0.82
    p-xylene 0.57
    chlorobenzene 2.32
    dimethyl carbonate 10.78
    n-octane 0.02
    formamide 38.9
    cyclopentanone 31.29
    2-pentanone 5.24
    anisole 1.52
    cyclopentyl methyl ether 5.11
    gamma-butyrolactone 54.6
    1-methoxy-2-propanol 12.22
    pyridine 12.64
    3-pentanone 6.22
    furfural 50.39
    n-dodecane 0.01
    diethylene glycol 5.36
    diisopropyl ether 0.22
    tert-amyl alcohol 1.71
    acetylacetone 9.1
    n-hexadecane 0.02
    acetophenone 3.67
    methyl propionate 11.61
    isopentyl acetate 1.12
    trichloroethylene 43.07
    n-nonanol 0.51
    cyclohexanol 2.24
    benzyl alcohol 2.89
    2-ethylhexanol 0.37
    isooctanol 0.49
    dipropyl ether 0.79
    1,2-dichlorobenzene 3.1
    ethyl lactate 3.03
    propylene carbonate 17.0
    n-methylformamide 34.77
    2-pentanol 0.98
    n-pentane 0.07
    1-propoxy-2-propanol 3.93
    1-methoxy-2-propyl acetate 4.69
    2-(2-methoxypropoxy) propanol 4.6
    mesitylene 0.33
    ε-caprolactone 18.44
    p-cymene 0.24
    epichlorohydrin 39.65
    1,1,1-trichloroethane 4.84
    2-aminoethanol 4.98
    morpholine-4-carbaldehyde 74.65
    sulfolane 97.94
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 7.75
    n-hexyl acetate 1.84
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 4.53
    sec-butyl acetate 1.11
    tert-butyl acetate 1.98
    decalin 0.05
    glycerin 11.48
    diglyme 12.43
    acrylic acid 20.35
    isopropyl myristate 0.42
    n-butyric acid 9.36
    acetyl acetate 4.76
    di(2-ethylhexyl) phthalate 1.15
    ethyl propionate 3.0
    nitromethane 56.87
    1,2-diethoxyethane 1.88
    benzonitrile 2.18
    trioctyl phosphate 0.67
    1-bromopropane 2.38
    gamma-valerolactone 74.22
    n-decanol 0.3
    triethyl phosphate 1.82
    4-methyl-2-pentanol 0.39
    propionitrile 2.39
    vinylene carbonate 19.74
    1,1,2-trichlorotrifluoroethane 68.3
    DMS 4.24
    cumene 0.25
    2-octanol 0.35
    2-hexanone 1.93
    octyl acetate 0.78
    limonene 0.39
    1,2-dimethoxyethane 8.53
    ethyl orthosilicate 1.4
    tributyl phosphate 0.89
    diacetone alcohol 4.8
    N,N-dimethylaniline 1.48
    acrylonitrile 6.26
    aniline 3.99
    1,3-propanediol 5.49
    bromobenzene 1.95
    dibromomethane 9.99
    1,1,2,2-tetrachloroethane 27.71
    2-methyl-cyclohexyl acetate 1.37
    tetrabutyl urea 1.7
    diisobutyl methanol 0.19
    2-phenylethanol 1.4
    styrene 0.54
    dioctyl adipate 1.23
    dimethyl sulfate 38.29
    ethyl butyrate 1.88
    methyl lactate 13.2
    butyl lactate 2.89
    diethyl carbonate 1.48
    propanediol butyl ether 3.32
    triethyl orthoformate 1.82
    p-tert-butyltoluene 0.22
    methyl 4-tert-butylbenzoate 4.99
    morpholine 13.68
    tert-butylamine 0.37
    n-dodecanol 0.18
    dimethoxymethane 19.0
    ethylene carbonate 11.03
    cyrene 14.65
    2-ethoxyethyl acetate 5.18
    2-ethylhexyl acetate 0.97
    1,2,4-trichlorobenzene 5.16
    4-methylpyridine 8.37
    dibutyl ether 0.44
    2,6-dimethyl-4-heptanol 0.19
    DEF 17.38
    dimethyl isosorbide 10.21
    tetrachloroethylene 17.28
    eugenol 4.13
    triacetin 5.55
    span 80 3.21
    1,4-butanediol 1.79
    1,1-dichloroethane 5.26
    2-methyl-1-pentanol 0.93
    methyl formate 21.04
    2-methyl-1-butanol 1.87
    n-decane 0.03
    butyronitrile 1.59
    3,7-dimethyl-1-octanol 0.34
    1-chlorooctane 0.23
    1-chlorotetradecane 0.06
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.03
    cyclooctane 0.04
    cyclopentanol 4.35
    tetrahydropyran 3.34
    tert-amyl methyl ether 1.53
    2,5,8-trioxanonane 7.17
    1-hexene 0.28
    2-isopropoxyethanol 3.29
    2,2,2-trifluoroethanol 18.48
    methyl butyrate 4.06

    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