Dimethyl-2,6-naphthalenedicarboxylate

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  • Identifiers

    CAS number
    840-65-3

    Molecular formula
    C14H12O4

    SMILES
    COC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Floral 63.89%
    Fruity 59.77%
    Sweet 49.85%
    Grape 45.86%
    Cherry 37.99%
    Phenolic 35.41%
    Neroli 33.58%
    Powdery 33.08%
    Odorless 31.37%
    Bitter 30.26%

     

    Flavor
    Bitter 53.7%
    Balsam 45.51%
    Herbal 41.97%
    Wintergreen 37.82%
    Sweet 32.37%
    Faint 31.08%
    Strawberry 29.53%
    Powdery 27.81%
    Balsamic 26.87%
    Odorless 25.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    5.42 (weak acid)

    Molecular weight
    244.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    367°C

    Flash point

    • 186.61 ˚C est.

  • Synonyms

    • Dimethyl 2,6-naphthalenedicarboxylate
    • 840-65-3
    • Dimethyl naphthalene-2,6-dicarboxylate
    • 2,6-NAPHTHALENEDICARBOXYLIC ACID, DIMETHYL ESTER
    • 2,6-Dicarbomethoxynaphthalene
    • Dimethyl-2,6-naphthalenedicarboxylate
    • dimethyl 2,6-naphthalate
    • EINECS 212-661-4
    • X4Q5T8RS0G
    • NSC 59387
    • DTXSID6029202
    • ORISTAR DMNDC
    • Dimethyl 2,6-napthalenedicarboxylate
    • NSC-59387
    • 2,6-Naphthalene dicarboxylic acid, dimethyl ester
    • 2,6-Naphthalenedicarboxylic acid, 2,6-dimethyl ester
    • DTXCID109202
    • GYUVMLBYMPKZAZ-UHFFFAOYSA-
    • EC 212-661-4
    • 2,6-Naphthalic Acid Dimethyl Ester
    • RefChem:588460
    • DIMETHYL 2,6-NAPHTHALATE [INCI]
    • InChI=1/C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-8H,1-2H3
    • MFCD00004100
    • 2,6-Naphthalenedicarboxylic Acid Dimethyl Ester
    • 2,6-dimethyl naphthalene-2,6-dicarboxylate
    • dimethyl 2,6-naphthalene dicarboxylate
    • 2,6-Naphthalenedicarboxylic acid-dimethyl ester
    • methyl 6-(methoxycarbonyl)naphthalene-2-carboxylate
    • UNII-X4Q5T8RS0G
    • SCHEMBL69025
    • CHEMBL3188234
    • SCHEMBL29365729
    • 2,6-bis(carbomethoxy)naphthalene
    • ALBB-023515
    • dimethyl2,6-naphthalenedicarboxylate
    • NSC59387
    • Tox21_202769
    • SBB007910
    • dimethyl 2,6-naphthlene dicarboxylate
    • AKOS003273112
    • dimethyl 2,6-naphthalene-dicarboxylate
    • CS-W012740
    • NCGC00260316-01
    • AS-63549
    • CAS-840-65-3
    • SY050237
    • 2,6-Dimethyl 2,6-naphthalenedicarboxylate
    • 2,6-naphthalene dicarboxylic acid dimethyl
    • DB-056769
    • Dimethyl 2,6-naphthalenedicarboxylate, 98%
    • N0364
    • NS00010031
    • ST45025458
    • D70421
    • Dimethyl ester of 2,6-naphthalenedicarboxylic acid
    • F341852
    • Naphthalene-2,6-dicarboxylic acid, dimethyl ester
    • Q27293554
    • Z1262254179
    • 2,6-Naphthalenedicarboxylic acid-dimethyl ester 100 microg/mL in Acetonitrile
    • 840-65-3

  • Applications

    Dimethyl-2,6-naphthalenedicarboxylate (CAS 840-65-3) is primarily used as a monomer/intermediate in the synthesis of high-performance aromatic polymers, especially rigid, heat-resistant polyesters based on naphthalene units (e.g., aryl polyesters); it also serves as a diester building block for coatings and inks to impart rigidity, thermal stability, and optical properties; the compound can act as a precursor to functionalized naphthalene derivatives for electronic and optical materials, including liquid-crystal polymers and other specialty polymers; in industrial manufacturing it is commonly evaluated as an intermediate for esterification or condensation routes to furnish polyesters and related materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.56
    methanol 0.64
    isopropanol 0.39
    water 0.0
    ethyl acetate 5.81
    n-propanol 0.51
    acetone 2.7
    n-butanol 0.56
    acetonitrile 1.89
    DMF 7.59
    toluene 4.76
    isobutanol 0.43
    1,4-dioxane 14.3
    methyl acetate 5.38
    THF 20.21
    2-butanone 4.24
    n-pentanol 0.85
    sec-butanol 0.62
    n-hexane 0.28
    ethylene glycol 0.21
    NMP 15.24
    cyclohexane 0.33
    DMSO 3.19
    n-butyl acetate 5.73
    n-octanol 0.97
    chloroform 23.27
    n-propyl acetate 5.46
    acetic acid 2.57
    dichloromethane 26.22
    cyclohexanone 7.89
    propylene glycol 0.14
    isopropyl acetate 5.78
    DMAc 12.98
    2-ethoxyethanol 4.77
    isopentanol 1.01
    n-heptane 0.32
    ethyl formate 2.13
    1,2-dichloroethane 15.77
    n-hexanol 1.29
    2-methoxyethanol 4.26
    isobutyl acetate 3.84
    tetrachloromethane 2.11
    n-pentyl acetate 5.13
    transcutol 20.08
    n-heptanol 1.45
    ethylbenzene 5.59
    MIBK 4.66
    2-propoxyethanol 6.63
    tert-butanol 1.34
    MTBE 3.87
    2-butoxyethanol 5.2
    propionic acid 1.5
    o-xylene 5.55
    formic acid 1.43
    diethyl ether 4.73
    m-xylene 3.63
    p-xylene 6.41
    chlorobenzene 4.89
    dimethyl carbonate 6.16
    n-octane 0.25
    formamide 4.92
    cyclopentanone 11.45
    2-pentanone 3.43
    anisole 13.18
    cyclopentyl methyl ether 7.4
    gamma-butyrolactone 16.22
    1-methoxy-2-propanol 3.05
    pyridine 14.55
    3-pentanone 5.17
    furfural 19.73
    n-dodecane 0.19
    diethylene glycol 4.35
    diisopropyl ether 2.68
    tert-amyl alcohol 1.8
    acetylacetone 10.29
    n-hexadecane 0.24
    acetophenone 12.85
    methyl propionate 5.35
    isopentyl acetate 7.37
    trichloroethylene 37.33
    n-nonanol 1.23
    cyclohexanol 1.07
    benzyl alcohol 4.7
    2-ethylhexanol 1.93
    isooctanol 1.69
    dipropyl ether 5.39
    1,2-dichlorobenzene 9.62
    ethyl lactate 2.77
    propylene carbonate 6.59
    n-methylformamide 2.63
    2-pentanol 0.63
    n-pentane 0.13
    1-propoxy-2-propanol 4.52
    1-methoxy-2-propyl acetate 12.28
    2-(2-methoxypropoxy) propanol 8.71
    mesitylene 2.73
    ε-caprolactone 9.07
    p-cymene 3.7
    epichlorohydrin 24.75
    1,1,1-trichloroethane 9.32
    2-aminoethanol 0.41
    morpholine-4-carbaldehyde 21.31
    sulfolane 16.97
    2,2,4-trimethylpentane 0.3
    2-methyltetrahydrofuran 9.76
    n-hexyl acetate 4.98
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 8.58
    sec-butyl acetate 5.64
    tert-butyl acetate 10.7
    decalin 0.82
    glycerin 0.75
    diglyme 28.83
    acrylic acid 2.11
    isopropyl myristate 3.18
    n-butyric acid 1.84
    acetyl acetate 6.49
    di(2-ethylhexyl) phthalate 3.6
    ethyl propionate 7.32
    nitromethane 10.33
    1,2-diethoxyethane 11.68
    benzonitrile 5.05
    trioctyl phosphate 1.89
    1-bromopropane 3.86
    gamma-valerolactone 19.62
    n-decanol 0.96
    triethyl phosphate 7.51
    4-methyl-2-pentanol 0.96
    propionitrile 2.11
    vinylene carbonate 7.72
    1,1,2-trichlorotrifluoroethane 13.9
    DMS 10.84
    cumene 4.28
    2-octanol 1.11
    2-hexanone 4.91
    octyl acetate 2.94
    limonene 3.35
    1,2-dimethoxyethane 19.46
    ethyl orthosilicate 7.95
    tributyl phosphate 2.69
    diacetone alcohol 6.76
    N,N-dimethylaniline 11.86
    acrylonitrile 3.66
    aniline 3.58
    1,3-propanediol 0.89
    bromobenzene 6.08
    dibromomethane 11.18
    1,1,2,2-tetrachloroethane 24.82
    2-methyl-cyclohexyl acetate 8.61
    tetrabutyl urea 4.54
    diisobutyl methanol 2.28
    2-phenylethanol 6.49
    styrene 5.42
    dioctyl adipate 5.32
    dimethyl sulfate 12.81
    ethyl butyrate 7.53
    methyl lactate 2.51
    butyl lactate 3.25
    diethyl carbonate 6.39
    propanediol butyl ether 2.28
    triethyl orthoformate 8.61
    p-tert-butyltoluene 3.58
    methyl 4-tert-butylbenzoate 12.27
    morpholine 9.82
    tert-butylamine 0.93
    n-dodecanol 0.79
    dimethoxymethane 11.7
    ethylene carbonate 5.35
    cyrene 9.69
    2-ethoxyethyl acetate 10.31
    2-ethylhexyl acetate 6.37
    1,2,4-trichlorobenzene 12.5
    4-methylpyridine 8.83
    dibutyl ether 3.49
    2,6-dimethyl-4-heptanol 2.28
    DEF 7.89
    dimethyl isosorbide 26.13
    tetrachloroethylene 18.48
    eugenol 10.6
    triacetin 9.07
    span 80 4.4
    1,4-butanediol 0.48
    1,1-dichloroethane 5.3
    2-methyl-1-pentanol 1.63
    methyl formate 2.82
    2-methyl-1-butanol 0.84
    n-decane 0.34
    butyronitrile 1.48
    3,7-dimethyl-1-octanol 1.49
    1-chlorooctane 1.36
    1-chlorotetradecane 0.66
    n-nonane 0.27
    undecane 0.24
    tert-butylcyclohexane 0.72
    cyclooctane 0.22
    cyclopentanol 1.1
    tetrahydropyran 5.97
    tert-amyl methyl ether 4.9
    2,5,8-trioxanonane 20.72
    1-hexene 1.26
    2-isopropoxyethanol 4.57
    2,2,2-trifluoroethanol 2.44
    methyl butyrate 6.59

    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