Neopentyl glycol dibenzoate

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  • Identifiers

    CAS number
    4196-89-8

    Molecular formula
    C19H20O4

    SMILES
    CC(C)(COC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Balsamic 71.45%
    Floral 56.39%
    Green 53.0%
    Sweet 52.24%
    Herbal 51.88%
    Fruity 41.87%
    Rose 32.08%
    Powdery 30.78%
    Spicy 30.16%
    Honey 29.69%

     

    Flavor
    Balsam 60.63%
    Fruity 53.49%
    Sweet 52.62%
    Herbal 48.76%
    Balsamic 34.02%
    Floral 34.0%
    Strawberry 32.3%
    Bitter 31.78%
    Oily 30.37%
    Powdery 29.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    6.23 (neutral)

    Molecular weight
    312.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    399°C

    Flash point

    • 187.27 ˚C est.

  • Synonyms

    • NEOPENTYL GLYCOL DIBENZOATE
    • 4196-89-8
    • 2,2-Dimethyl-1,3-propanediol dibenzoate
    • UNII-JBP9MR90CQ
    • JBP9MR90CQ
    • 1,3-Propanediol, 2,2-dimethyl-, dibenzoate
    • 1,3-Propanediol, 2,2-dimethyl-, 1,3-dibenzoate
    • DTXSID1038822
    • EINECS 224-081-9
    • NSC 166504
    • NSC-166504
    • DTXCID9018822
    • 224-081-9
    • RefChem:165331
    • 2,2-Dimethylpropane-1,3-diyl dibenzoate
    • 3-(benzoyloxy)-2,2-dimethylpropyl benzoate
    • MFCD00020674
    • (3-benzoyloxy-2,2-dimethylpropyl) benzoate
    • 2,3-propanediol dibenzoate
    • SCHEMBL204567
    • CHEMBL3188695
    • 1, 2,2-dimethyl-, dibenzoate
    • DYJIIMFHSZKBDY-UHFFFAOYSA-N
    • Tox21_301517
    • NSC166504
    • AKOS022172830
    • 2,2-Dimethylpropane-1,3-diyldibenzoate
    • NCGC00255558-01
    • AS-64101
    • SY051961
    • CAS-4196-89-8
    • DB-050828
    • CS-0186477
    • N0573
    • NS00048281
    • (3-benzoyloxy-2,2-dimethyl-propyl) benzoate
    • D91732
    • F815643
    • NEOPENTYL GLYCOL, DIESTER WITH BENZOIC ACID
    • Q27281424
    • 4196-89-8

  • Applications

    Neopentyl glycol dibenzoate, CAS 4196-89-8, is a non-phthalate plasticizer used to soften and increase the flexibility of polymers, notably PVC, and to improve processability of polymer blends. It is employed as a plasticizer and processing aid in coatings and printing inks where moderate volatility and heat stability are valued. In adhesive and sealant formulations, it serves as a plasticizer to enhance flexibility and bonding. It can also act as a co-solvent or processing aid in cleaning formulations and specialty coatings requiring a benzoate-derived plasticizer.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 98.82
    methanol 102.8
    isopropanol 58.69
    water 0.28
    ethyl acetate 115.48
    n-propanol 84.8
    acetone 208.73
    n-butanol 81.48
    acetonitrile 154.24
    DMF 245.1
    toluene 132.89
    isobutanol 60.15
    1,4-dioxane 159.75
    methyl acetate 151.66
    THF 367.68
    2-butanone 209.94
    n-pentanol 81.41
    sec-butanol 77.67
    n-hexane 7.25
    ethylene glycol 10.22
    NMP 190.44
    cyclohexane 10.95
    DMSO 132.39
    n-butyl acetate 99.02
    n-octanol 55.36
    chloroform 569.91
    n-propyl acetate 107.62
    acetic acid 119.64
    dichloromethane 456.27
    cyclohexanone 248.2
    propylene glycol 21.8
    isopropyl acetate 78.79
    DMAc 330.43
    2-ethoxyethanol 120.28
    isopentanol 78.04
    n-heptane 7.1
    ethyl formate 114.6
    1,2-dichloroethane 303.83
    n-hexanol 72.45
    2-methoxyethanol 140.21
    isobutyl acetate 75.83
    tetrachloromethane 24.32
    n-pentyl acetate 79.49
    transcutol 258.61
    n-heptanol 60.07
    ethylbenzene 81.29
    MIBK 103.5
    2-propoxyethanol 124.92
    tert-butanol 72.7
    MTBE 84.57
    2-butoxyethanol 112.1
    propionic acid 70.78
    o-xylene 72.46
    formic acid 44.0
    diethyl ether 92.31
    m-xylene 67.78
    p-xylene 94.75
    chlorobenzene 160.04
    dimethyl carbonate 66.6
    n-octane 5.71
    formamide 91.66
    cyclopentanone 262.27
    2-pentanone 155.33
    anisole 142.81
    cyclopentyl methyl ether 119.17
    gamma-butyrolactone 242.32
    1-methoxy-2-propanol 110.14
    pyridine 261.33
    3-pentanone 121.49
    furfural 228.18
    n-dodecane 5.14
    diethylene glycol 64.24
    diisopropyl ether 26.38
    tert-amyl alcohol 82.08
    acetylacetone 158.05
    n-hexadecane 5.74
    acetophenone 156.27
    methyl propionate 109.69
    isopentyl acetate 98.56
    trichloroethylene 618.74
    n-nonanol 53.5
    cyclohexanol 73.39
    benzyl alcohol 115.92
    2-ethylhexanol 54.74
    isooctanol 50.58
    dipropyl ether 58.97
    1,2-dichlorobenzene 138.41
    ethyl lactate 61.26
    propylene carbonate 148.59
    n-methylformamide 118.98
    2-pentanol 55.41
    n-pentane 5.98
    1-propoxy-2-propanol 90.03
    1-methoxy-2-propyl acetate 104.68
    2-(2-methoxypropoxy) propanol 91.26
    mesitylene 37.85
    ε-caprolactone 178.21
    p-cymene 38.99
    epichlorohydrin 392.25
    1,1,1-trichloroethane 178.57
    2-aminoethanol 32.33
    morpholine-4-carbaldehyde 194.68
    sulfolane 192.37
    2,2,4-trimethylpentane 6.75
    2-methyltetrahydrofuran 191.27
    n-hexyl acetate 97.17
    isooctane 3.98
    2-(2-butoxyethoxy)ethanol 126.25
    sec-butyl acetate 77.96
    tert-butyl acetate 89.88
    decalin 11.47
    glycerin 29.23
    diglyme 249.31
    acrylic acid 72.1
    isopropyl myristate 41.76
    n-butyric acid 109.84
    acetyl acetate 72.89
    di(2-ethylhexyl) phthalate 44.3
    ethyl propionate 89.78
    nitromethane 244.28
    1,2-diethoxyethane 104.98
    benzonitrile 142.75
    trioctyl phosphate 32.45
    1-bromopropane 156.39
    gamma-valerolactone 296.75
    n-decanol 38.97
    triethyl phosphate 43.45
    4-methyl-2-pentanol 41.92
    propionitrile 125.71
    vinylene carbonate 145.15
    1,1,2-trichlorotrifluoroethane 177.32
    DMS 78.73
    cumene 50.29
    2-octanol 40.48
    2-hexanone 134.84
    octyl acetate 55.36
    limonene 47.96
    1,2-dimethoxyethane 221.68
    ethyl orthosilicate 44.41
    tributyl phosphate 36.82
    diacetone alcohol 114.45
    N,N-dimethylaniline 96.9
    acrylonitrile 165.43
    aniline 108.11
    1,3-propanediol 53.15
    bromobenzene 176.03
    dibromomethane 300.71
    1,1,2,2-tetrachloroethane 477.39
    2-methyl-cyclohexyl acetate 75.36
    tetrabutyl urea 54.31
    diisobutyl methanol 33.03
    2-phenylethanol 98.87
    styrene 99.03
    dioctyl adipate 64.85
    dimethyl sulfate 82.11
    ethyl butyrate 84.0
    methyl lactate 60.94
    butyl lactate 68.88
    diethyl carbonate 57.94
    propanediol butyl ether 79.59
    triethyl orthoformate 62.95
    p-tert-butyltoluene 34.69
    methyl 4-tert-butylbenzoate 105.95
    morpholine 201.24
    tert-butylamine 43.54
    n-dodecanol 29.54
    dimethoxymethane 160.88
    ethylene carbonate 110.73
    cyrene 100.62
    2-ethoxyethyl acetate 105.36
    2-ethylhexyl acetate 76.95
    1,2,4-trichlorobenzene 143.46
    4-methylpyridine 237.77
    dibutyl ether 59.9
    2,6-dimethyl-4-heptanol 33.03
    DEF 152.39
    dimethyl isosorbide 150.77
    tetrachloroethylene 212.09
    eugenol 101.21
    triacetin 92.87
    span 80 74.21
    1,4-butanediol 30.73
    1,1-dichloroethane 257.09
    2-methyl-1-pentanol 83.82
    methyl formate 105.37
    2-methyl-1-butanol 73.75
    n-decane 8.87
    butyronitrile 142.53
    3,7-dimethyl-1-octanol 53.85
    1-chlorooctane 43.22
    1-chlorotetradecane 17.01
    n-nonane 7.8
    undecane 6.4
    tert-butylcyclohexane 10.46
    cyclooctane 4.08
    cyclopentanol 69.33
    tetrahydropyran 173.25
    tert-amyl methyl ether 81.83
    2,5,8-trioxanonane 151.74
    1-hexene 45.17
    2-isopropoxyethanol 90.92
    2,2,2-trifluoroethanol 39.98
    methyl butyrate 132.35

    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