2,2,4-Trimethyl-1,3-pentanediol diisobutyrate

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  • Identifiers

    CAS number
    6846-50-0

    Molecular formula
    C16H30O4

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

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Fruity 81.93%
    Sweet 37.23%
    Tropical 34.88%
    Apple 31.96%
    Floral 30.98%
    Berry 28.57%
    Fatty 27.02%
    Woody 26.83%
    Oily 26.76%
    Ethereal 26.2%

     

    Flavor
    Fruity 60.32%
    Green 50.98%
    Sweet 40.45%
    Tropical 38.68%
    Apple 31.94%
    Berry 31.8%
    Pineapple 24.92%
    Citrus 24.91%
    Waxy 24.33%
    Grape skin 23.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    6.46 (neutral)

    Molecular weight
    286.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Melting point expt.

    • Freezing point: -70 °C
    • -94 °F

    Boiling point

    • 380 °C
    • 716 °F

    Flash point

    • 119.86 ˚C est.
    • 250 °F (121 °C) (Open cup)
    • 250 °F (open cup)

  • Synonyms

    • 6846-50-0
    • 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate
    • 2,2,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)
    • Kodaflex txib
    • TXIB
    • Texanol Isobutyrate
    • Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl ester
    • TRIMETHYL PENTANYL DIISOBUTYRATE
    • EINECS 229-934-9
    • 4KZA479DWQ
    • 2,2,4-Trimethylpentanediol-1,3-diisobutyrate
    • Isobutyric acid, 1-isopropyl-2,2-dimethyltrimethylene ester
    • BRN 1878083
    • 1-Isopropyl-2,2-dimethyltrimethylene diisobutyrate
    • 2,2,4-Trimethyl-1,3-pentanediol ester
    • DTXSID1027635
    • EASTMAN TXIB
    • HSDB 8097
    • [2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
    • DTXCID807635
    • TEXANOL ISOBUTYRATE [MI]
    • CHEBI:89871
    • EC 229-934-9
    • 1,3-Pentanediol, 2,2,4-trimethyl-, diisobutyrate
    • 1,3-Pentanediol, 2,2,4-trimethyl-, diisobutyrate (ester)
    • (+/-)-TRIMETHYL PENTANYL DIISOBUTYRATE
    • 2,2,4-trimethyl-1,3-pentanediyl diisobutyrate
    • 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate
    • Propanoic acid, 2-methyl-, 1,1'-(2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl) ester
    • TRIMETHYL PENTANYL DIISOBUTYRATE, (+/-)-
    • 2,2,4-trimethyl-1,3-pentanediol di(isopropylformate)
    • Propanoic acid, 2-methyl-, 1,1'-[2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl] ester
    • trimethyl-1,3-pentanediol diisobutyrate
    • CAS-6846-50-0
    • UNII-4KZA479DWQ
    • Kodaflex TX1B
    • MFCD00059267
    • TMPD-DIB
    • SCHEMBL43993
    • DTXCID307821
    • 2,2,4-Trimethylpentane-1,3-diylbis(2-methylpropanoate)
    • CHEMBL3183335
    • Tox21_202454
    • Tox21_300316
    • MSK162829
    • AKOS015900127
    • CS-W012217
    • NCGC00164194-01
    • NCGC00164194-02
    • NCGC00164194-03
    • NCGC00254147-01
    • NCGC00260003-01
    • LS-14544
    • 1ST162829
    • DB-250801
    • MSK162829-1000
    • NS00010306
    • T0997
    • E82998
    • TRIMETHYL PENTANYL DIISOBUTYRATE [INCI]
    • 1ST162829-1000
    • Q27162056
    • 2,2,4-Trimethyl-1,3-pentandiyl-bis(2-methylpropanoat)
    • 2,2,4-TRIMETHYLPENTANE-1,3-DIOL DIISOBUTYRATE
    • 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate, >=98.5%
    • isobutyric acid,1-isopropyl-2,2-dimethyltrimethylene ester
    • Isobutyric acid, 1-isopropyl-2,2-dimethyl trimethylene ester
    • 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate, analytical standard
    • 3-(Isobutyryloxy)-1-isopropyl-2,2-dimethylpropyl 2-methylpropanoate #
    • 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate Solution in Acetone, 1000?g/mL
    • 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate Solution in Acetone, 1000mug/mL

  • Applications

    2,2,4-Trimethyl-1,3-pentanediol diisobutyrate (CAS 6846-50-0) is commonly used as a non-phthalate plasticizer for flexible PVC, and it also serves in coatings and resins to impart flexibility and improved low-temperature performance. It acts as a processing solvent/diluent and plasticizer in alkyd and polyurethane coatings, printing inks, and adhesives, enabling smoother application and film formation. In polymer formulations, it is evaluated as a substitute for phthalate plasticizers and functions as a processing aid in resin compounding, helping tailor viscosity and workability. Depending on formulation and regulations, it may be selected to adjust the softness and durability of polymer systems in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1539.01
    methanol 1606.59
    isopropanol 1294.29
    water 8.44
    ethyl acetate 955.77
    n-propanol 1213.08
    acetone 1255.27
    n-butanol 1180.34
    acetonitrile 974.21
    DMF 1472.18
    toluene 1054.88
    isobutanol 1040.01
    1,4-dioxane 1663.72
    methyl acetate 939.48
    THF 2152.04
    2-butanone 1193.83
    n-pentanol 1111.95
    sec-butanol 1287.03
    n-hexane 287.19
    ethylene glycol 172.85
    NMP 1516.77
    cyclohexane 412.36
    DMSO 1067.57
    n-butyl acetate 1080.1
    n-octanol 676.41
    chloroform 3972.72
    n-propyl acetate 922.79
    acetic acid 1426.73
    dichloromethane 2884.91
    cyclohexanone 1771.06
    propylene glycol 324.19
    isopropyl acetate 801.34
    DMAc 1468.03
    2-ethoxyethanol 1121.08
    isopentanol 1087.67
    n-heptane 172.35
    ethyl formate 914.67
    1,2-dichloroethane 1548.85
    n-hexanol 992.61
    2-methoxyethanol 1273.18
    isobutyl acetate 707.93
    tetrachloromethane 818.4
    n-pentyl acetate 867.65
    transcutol 1442.69
    n-heptanol 727.93
    ethylbenzene 752.21
    MIBK 735.2
    2-propoxyethanol 1034.6
    tert-butanol 1397.65
    MTBE 1318.75
    2-butoxyethanol 962.38
    propionic acid 843.66
    o-xylene 703.89
    formic acid 577.13
    diethyl ether 970.67
    m-xylene 710.33
    p-xylene 1162.99
    chlorobenzene 1130.17
    dimethyl carbonate 370.92
    n-octane 102.41
    formamide 648.41
    cyclopentanone 1662.91
    2-pentanone 1058.03
    anisole 954.5
    cyclopentyl methyl ether 1144.04
    gamma-butyrolactone 1690.84
    1-methoxy-2-propanol 1000.34
    pyridine 1561.04
    3-pentanone 748.51
    furfural 1529.96
    n-dodecane 60.7
    diethylene glycol 526.44
    diisopropyl ether 414.09
    tert-amyl alcohol 1361.72
    acetylacetone 1011.05
    n-hexadecane 67.92
    acetophenone 1000.66
    methyl propionate 725.67
    isopentyl acetate 1032.52
    trichloroethylene 2942.63
    n-nonanol 572.48
    cyclohexanol 1239.9
    benzyl alcohol 918.64
    2-ethylhexanol 688.24
    isooctanol 573.04
    dipropyl ether 597.08
    1,2-dichlorobenzene 990.71
    ethyl lactate 435.38
    propylene carbonate 1255.78
    n-methylformamide 942.8
    2-pentanol 911.5
    n-pentane 240.23
    1-propoxy-2-propanol 845.25
    1-methoxy-2-propyl acetate 749.98
    2-(2-methoxypropoxy) propanol 534.92
    mesitylene 429.94
    ε-caprolactone 1676.69
    p-cymene 420.95
    epichlorohydrin 1905.36
    1,1,1-trichloroethane 1948.38
    2-aminoethanol 481.12
    morpholine-4-carbaldehyde 1418.84
    sulfolane 1547.76
    2,2,4-trimethylpentane 159.71
    2-methyltetrahydrofuran 1863.45
    n-hexyl acetate 1016.56
    isooctane 99.09
    2-(2-butoxyethoxy)ethanol 754.62
    sec-butyl acetate 713.12
    tert-butyl acetate 831.24
    decalin 228.91
    glycerin 322.62
    diglyme 1309.97
    acrylic acid 710.71
    isopropyl myristate 341.29
    n-butyric acid 1319.19
    acetyl acetate 704.34
    di(2-ethylhexyl) phthalate 354.97
    ethyl propionate 745.52
    nitromethane 1520.83
    1,2-diethoxyethane 770.86
    benzonitrile 1053.27
    trioctyl phosphate 288.78
    1-bromopropane 1267.86
    gamma-valerolactone 2029.52
    n-decanol 379.68
    triethyl phosphate 339.8
    4-methyl-2-pentanol 545.46
    propionitrile 903.78
    vinylene carbonate 1142.52
    1,1,2-trichlorotrifluoroethane 1255.3
    DMS 541.09
    cumene 497.65
    2-octanol 582.77
    2-hexanone 998.99
    octyl acetate 482.31
    limonene 540.8
    1,2-dimethoxyethane 1608.99
    ethyl orthosilicate 356.16
    tributyl phosphate 314.48
    diacetone alcohol 805.03
    N,N-dimethylaniline 734.12
    acrylonitrile 904.22
    aniline 849.02
    1,3-propanediol 796.07
    bromobenzene 1247.34
    dibromomethane 2231.46
    1,1,2,2-tetrachloroethane 2659.31
    2-methyl-cyclohexyl acetate 670.13
    tetrabutyl urea 378.03
    diisobutyl methanol 358.97
    2-phenylethanol 826.6
    styrene 808.33
    dioctyl adipate 483.78
    dimethyl sulfate 498.83
    ethyl butyrate 745.32
    methyl lactate 385.08
    butyl lactate 643.38
    diethyl carbonate 516.56
    propanediol butyl ether 732.56
    triethyl orthoformate 524.97
    p-tert-butyltoluene 400.08
    methyl 4-tert-butylbenzoate 719.82
    morpholine 1874.34
    tert-butylamine 975.87
    n-dodecanol 268.99
    dimethoxymethane 979.29
    ethylene carbonate 992.9
    cyrene 660.33
    2-ethoxyethyl acetate 828.11
    2-ethylhexyl acetate 899.12
    1,2,4-trichlorobenzene 1159.97
    4-methylpyridine 1794.42
    dibutyl ether 571.53
    2,6-dimethyl-4-heptanol 358.97
    DEF 1052.7
    dimethyl isosorbide 941.27
    tetrachloroethylene 1742.03
    eugenol 678.45
    triacetin 684.57
    span 80 594.5
    1,4-butanediol 488.05
    1,1-dichloroethane 1847.21
    2-methyl-1-pentanol 1075.86
    methyl formate 760.43
    2-methyl-1-butanol 1055.86
    n-decane 120.48
    butyronitrile 1107.45
    3,7-dimethyl-1-octanol 570.83
    1-chlorooctane 460.13
    1-chlorotetradecane 158.95
    n-nonane 126.36
    undecane 79.06
    tert-butylcyclohexane 212.25
    cyclooctane 140.5
    cyclopentanol 1181.46
    tetrahydropyran 1872.05
    tert-amyl methyl ether 998.76
    2,5,8-trioxanonane 761.21
    1-hexene 753.81
    2-isopropoxyethanol 867.19
    2,2,2-trifluoroethanol 494.01
    methyl butyrate 1096.59

    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