Neopentyl Glycol Diisononanoate

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  • Identifiers

    CAS number
    27841-07-2

    Molecular formula
    C23H44O4

    SMILES
    CC(CC(=O)OCC(C)(C)COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 55.48%
    Fruity 51.56%
    Herbal 45.48%
    Floral 43.49%
    Green 36.61%
    Dry 33.89%
    Oily 31.1%
    Rose 29.11%
    Apple 27.64%
    Musk 27.56%

     

    Flavor
    Green 61.79%
    Fruity 45.17%
    Sweet 34.99%
    Tropical 31.64%
    Herbal 31.51%
    Bitter 27.61%
    Apple 27.45%
    Waxy 26.21%
    Floral 25.02%
    Mild 24.32%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.2

    pKa est.
    6.51 (neutral)

    Molecular weight
    384.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    362°C

    Flash point

    • 167.47 ˚C est.

  • Synonyms

    • Neopentyl glycol diisononanoate
    • NPDIN
    • Symmollient L 177205
    • UNII-3V2Q668IE6
    • 27841-07-2
    • 3V2Q668IE6
    • 1,3-Bis(3,5,5-trimethylhexanoyloxy)-2,2-dimethylpropane
    • 2,2-Dimethylpropane-1,3-diol di-3,5,5-trimethylhexanoate
    • 1,3-Propanediol, 2,2-dimethyl-, bis(3,5,5-trimethylhexanoate)
    • Hexanoic acid, 3,5,5-trimethyl-, 2,2-dimethyl-1,3-propanediyl ester
    • Hexanoic acid, 3,5,5-trimethyl-, 1,1'-(2,2-dimethyl-1,3-propanediyl) ester
    • RefChem:165335
    • NEOPENTYL GLYCOL DIISONONANOATE [INCI]
    • SCHEMBL7228511
    • XXBXDAPNXSZAMH-UHFFFAOYSA-N
    • DTXSID601358068
    • Q27258056
    • 1,1a(2)-(2,2-Dimethyl-1,3-propanediyl) bis(3,5,5-trimethylhexanoate)
    • Hexanoic acid, 3,5,5-trimethyl-, 2,2-dimethyl-1,3-propenediyl ester
    • 27841-07-2

  • Applications

    Neopentyl Glycol Diisononanoate (CAS 27841-07-2) is commonly used as a plasticizer and emollient in a range of formulations. In polymers and plastics, it improves flexibility and processability of PVC, polyurethane, and related resins. In coatings and inks, it serves as a processing aid and plasticizer to aid film formation and leveling. In cosmetics and personal care, it provides a non-volatile emollient and acts as a solvent for actives and fragrances. In perfumery, it functions as a fragrance carrier and can act as a fixative in some compositions. In adhesives, it can serve as a plasticizer or processing aid. These applications are typical, and actual use depends on formulation and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 983.43
    methanol 1081.82
    isopropanol 756.8
    water 10.58
    ethyl acetate 1882.02
    n-propanol 952.75
    acetone 1780.14
    n-butanol 812.58
    acetonitrile 925.28
    DMF 3866.67
    toluene 1005.16
    isobutanol 906.05
    1,4-dioxane 1415.92
    methyl acetate 1832.37
    THF 3616.5
    2-butanone 1732.96
    n-pentanol 630.1
    sec-butanol 902.89
    n-hexane 180.1
    ethylene glycol 206.1
    NMP 5896.64
    cyclohexane 224.18
    DMSO 1918.1
    n-butyl acetate 1459.47
    n-octanol 536.87
    chloroform 4869.96
    n-propyl acetate 1384.15
    acetic acid 2801.2
    dichloromethane 3837.93
    cyclohexanone 2927.91
    propylene glycol 449.07
    isopropyl acetate 1663.56
    DMAc 5013.86
    2-ethoxyethanol 1047.62
    isopentanol 784.22
    n-heptane 118.96
    ethyl formate 1091.72
    1,2-dichloroethane 2339.69
    n-hexanol 721.47
    2-methoxyethanol 1675.88
    isobutyl acetate 1212.0
    tetrachloromethane 951.83
    n-pentyl acetate 1306.1
    transcutol 2893.48
    n-heptanol 550.63
    ethylbenzene 513.36
    MIBK 1363.37
    2-propoxyethanol 1579.82
    tert-butanol 968.01
    MTBE 1314.55
    2-butoxyethanol 1215.27
    propionic acid 1721.66
    o-xylene 747.32
    formic acid 1046.75
    diethyl ether 1030.75
    m-xylene 803.54
    p-xylene 770.17
    chlorobenzene 1256.26
    dimethyl carbonate 1066.07
    n-octane 58.23
    formamide 1212.55
    cyclopentanone 3424.85
    2-pentanone 1590.44
    anisole 869.87
    cyclopentyl methyl ether 2589.06
    gamma-butyrolactone 4152.21
    1-methoxy-2-propanol 1667.33
    pyridine 1744.83
    3-pentanone 1493.83
    furfural 2639.78
    n-dodecane 31.34
    diethylene glycol 724.48
    diisopropyl ether 542.66
    tert-amyl alcohol 1147.99
    acetylacetone 2047.93
    n-hexadecane 36.35
    acetophenone 1151.07
    methyl propionate 1974.65
    isopentyl acetate 1612.43
    trichloroethylene 4971.9
    n-nonanol 515.56
    cyclohexanol 1287.28
    benzyl alcohol 714.12
    2-ethylhexanol 622.21
    isooctanol 513.92
    dipropyl ether 782.15
    1,2-dichlorobenzene 1212.08
    ethyl lactate 743.94
    propylene carbonate 2462.5
    n-methylformamide 1875.98
    2-pentanol 718.03
    n-pentane 144.21
    1-propoxy-2-propanol 1266.74
    1-methoxy-2-propyl acetate 1916.49
    2-(2-methoxypropoxy) propanol 1042.27
    mesitylene 485.9
    ε-caprolactone 3152.34
    p-cymene 417.73
    epichlorohydrin 4195.16
    1,1,1-trichloroethane 3245.33
    2-aminoethanol 591.52
    morpholine-4-carbaldehyde 3491.69
    sulfolane 4778.29
    2,2,4-trimethylpentane 157.7
    2-methyltetrahydrofuran 2937.09
    n-hexyl acetate 1760.55
    isooctane 85.12
    2-(2-butoxyethoxy)ethanol 1226.87
    sec-butyl acetate 1239.27
    tert-butyl acetate 1997.79
    decalin 171.79
    glycerin 588.3
    diglyme 2376.44
    acrylic acid 1443.08
    isopropyl myristate 507.37
    n-butyric acid 2082.31
    acetyl acetate 1395.69
    di(2-ethylhexyl) phthalate 552.6
    ethyl propionate 1330.4
    nitromethane 3887.95
    1,2-diethoxyethane 1038.32
    benzonitrile 834.55
    trioctyl phosphate 403.5
    1-bromopropane 1354.72
    gamma-valerolactone 4454.99
    n-decanol 323.72
    triethyl phosphate 637.96
    4-methyl-2-pentanol 517.25
    propionitrile 820.19
    vinylene carbonate 1967.99
    1,1,2-trichlorotrifluoroethane 3289.69
    DMS 1482.15
    cumene 410.07
    2-octanol 412.27
    2-hexanone 1147.19
    octyl acetate 734.2
    limonene 688.28
    1,2-dimethoxyethane 1517.36
    ethyl orthosilicate 642.18
    tributyl phosphate 540.47
    diacetone alcohol 1672.94
    N,N-dimethylaniline 820.92
    acrylonitrile 961.05
    aniline 979.76
    1,3-propanediol 726.59
    bromobenzene 1328.67
    dibromomethane 2476.56
    1,1,2,2-tetrachloroethane 4190.52
    2-methyl-cyclohexyl acetate 1053.23
    tetrabutyl urea 687.21
    diisobutyl methanol 337.97
    2-phenylethanol 785.83
    styrene 514.88
    dioctyl adipate 766.78
    dimethyl sulfate 2138.35
    ethyl butyrate 1069.18
    methyl lactate 1068.55
    butyl lactate 1055.91
    diethyl carbonate 686.52
    propanediol butyl ether 966.29
    triethyl orthoformate 879.67
    p-tert-butyltoluene 424.86
    methyl 4-tert-butylbenzoate 1459.89
    morpholine 2226.94
    tert-butylamine 677.91
    n-dodecanol 210.29
    dimethoxymethane 2034.69
    ethylene carbonate 1749.69
    cyrene 1129.13
    2-ethoxyethyl acetate 1522.85
    2-ethylhexyl acetate 1372.48
    1,2,4-trichlorobenzene 1761.67
    4-methylpyridine 2016.38
    dibutyl ether 612.32
    2,6-dimethyl-4-heptanol 337.97
    DEF 2395.61
    dimethyl isosorbide 1979.09
    tetrachloroethylene 2685.74
    eugenol 985.44
    triacetin 1749.69
    span 80 997.44
    1,4-butanediol 330.05
    1,1-dichloroethane 2777.86
    2-methyl-1-pentanol 666.62
    methyl formate 1505.92
    2-methyl-1-butanol 904.89
    n-decane 77.34
    butyronitrile 830.26
    3,7-dimethyl-1-octanol 533.55
    1-chlorooctane 461.93
    1-chlorotetradecane 124.85
    n-nonane 74.55
    undecane 46.69
    tert-butylcyclohexane 183.41
    cyclooctane 104.05
    cyclopentanol 1468.32
    tetrahydropyran 1912.22
    tert-amyl methyl ether 1364.1
    2,5,8-trioxanonane 1252.58
    1-hexene 516.22
    2-isopropoxyethanol 912.36
    2,2,2-trifluoroethanol 1459.3
    methyl butyrate 1691.42

    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