Trimethylpentanediyl dibenzoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    68052-23-3

    Molecular formula
    C22H26O4

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

    Safety labels

  • Odor profile

    Fragrance
    Balsamic 62.99%
    Floral 57.81%
    Green 45.53%
    Herbal 45.02%
    Sweet 43.6%
    Fruity 36.72%
    Woody 33.65%
    Rose 33.0%
    Powdery 31.31%
    Dry 26.78%

     

    Flavor
    Fruity 44.73%
    Herbal 37.7%
    Bitter 36.26%
    Sweet 30.19%
    Balsam 28.86%
    Musty 24.55%
    Green 23.65%
    Genet 21.88%
    Broom 21.72%
    Heather 21.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    5.87 (weak acid)

    Molecular weight
    354.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    421°C

    Flash point

    • 191.36 ˚C est.

  • Synonyms

    • 2,2,4-Trimethylpentane-1,3-diyl dibenzoate
    • 68052-23-3
    • 2,2,4-Trimethyl-1,3-pentanediol dibenzoate
    • trimethylpentanediyl dibenzoate
    • 2,2,4-Trimethyl-1,3-pentanediol, dibenzoate
    • 1,3-Pentanediol, 2,2,4-trimethyl-, dibenzoate
    • Y8PB83G67A
    • DTXSID8041242
    • EINECS 268-316-3
    • BENZOFLEX 354
    • DTXCID6021242
    • 1,3-Pentanediol, 2,2,4-trimethyl-, 1,3-dibenzoate
    • 2,2,4-TRIMETHYL-1,3-PENTANEDIYL DIBENZOATE
    • RefChem:899884
    • (+-)-TRIMETHYLPENTANEDIYL DIBENZOATE
    • TRIMETHYLPENTANEDIYL DIBENZOATE [INCI]
    • TRIMETHYLPENTANEDIYL DIBENZOATE, (+-)-
    • 268-316-3
    • (3-benzoyloxy-2,2,4-trimethylpentyl) benzoate
    • UNII-Y8PB83G67A
    • SCHEMBL720787
    • CHEMBL3185078
    • Tox21_300835
    • AKOS015888863
    • NCGC00248188-01
    • NCGC00254739-01
    • CAS-68052-23-3
    • NS00019743
    • (+/-)-TRIMETHYLPENTANEDIYL DIBENZOATE
    • TRIMETHYLPENTANEDIYL DIBENZOATE, (+/-)-
    • Q27294380
    • 68052-23-3

  • Applications

    Trimethylpentanediyl dibenzoate (CAS 68052-23-3) is used as a non-phthalate plasticizer for PVC and other polymers; it commonly serves as a processing aid and plasticizer in coatings and inks, as a component in adhesives and sealants, as a solvent or carrier in cosmetics and personal care formulations, and may be used as a processing solvent or additive in industrial manufacturing and specialty polymers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 456.0
    methanol 512.51
    isopropanol 276.99
    water 0.69
    ethyl acetate 477.62
    n-propanol 384.76
    acetone 627.3
    n-butanol 395.21
    acetonitrile 460.61
    DMF 846.25
    toluene 440.64
    isobutanol 288.26
    1,4-dioxane 638.01
    methyl acetate 453.44
    THF 1093.36
    2-butanone 617.45
    n-pentanol 330.59
    sec-butanol 332.82
    n-hexane 42.81
    ethylene glycol 29.46
    NMP 749.87
    cyclohexane 66.38
    DMSO 383.42
    n-butyl acetate 319.52
    n-octanol 122.49
    chloroform 1510.31
    n-propyl acetate 299.33
    acetic acid 486.24
    dichloromethane 1382.44
    cyclohexanone 885.39
    propylene glycol 61.41
    isopropyl acetate 321.17
    DMAc 940.51
    2-ethoxyethanol 357.71
    isopentanol 344.23
    n-heptane 24.72
    ethyl formate 326.34
    1,2-dichloroethane 1022.81
    n-hexanol 252.25
    2-methoxyethanol 490.25
    isobutyl acetate 209.55
    tetrachloromethane 129.29
    n-pentyl acetate 249.05
    transcutol 651.57
    n-heptanol 152.11
    ethylbenzene 201.55
    MIBK 349.68
    2-propoxyethanol 375.4
    tert-butanol 264.55
    MTBE 373.82
    2-butoxyethanol 268.92
    propionic acid 255.95
    o-xylene 216.22
    formic acid 149.59
    diethyl ether 479.9
    m-xylene 242.63
    p-xylene 245.69
    chlorobenzene 537.57
    dimethyl carbonate 236.25
    n-octane 13.64
    formamide 291.13
    cyclopentanone 791.81
    2-pentanone 576.34
    anisole 344.46
    cyclopentyl methyl ether 502.5
    gamma-butyrolactone 754.98
    1-methoxy-2-propanol 363.98
    pyridine 737.38
    3-pentanone 438.81
    furfural 609.45
    n-dodecane 9.78
    diethylene glycol 186.79
    diisopropyl ether 126.98
    tert-amyl alcohol 315.86
    acetylacetone 497.58
    n-hexadecane 11.04
    acetophenone 334.86
    methyl propionate 397.28
    isopentyl acetate 294.53
    trichloroethylene 1643.93
    n-nonanol 113.69
    cyclohexanol 361.24
    benzyl alcohol 287.12
    2-ethylhexanol 142.23
    isooctanol 122.76
    dipropyl ether 172.97
    1,2-dichlorobenzene 455.28
    ethyl lactate 134.38
    propylene carbonate 453.86
    n-methylformamide 441.13
    2-pentanol 269.59
    n-pentane 42.85
    1-propoxy-2-propanol 229.57
    1-methoxy-2-propyl acetate 289.13
    2-(2-methoxypropoxy) propanol 174.5
    mesitylene 124.69
    ε-caprolactone 623.69
    p-cymene 90.53
    epichlorohydrin 1204.03
    1,1,1-trichloroethane 729.59
    2-aminoethanol 116.86
    morpholine-4-carbaldehyde 635.68
    sulfolane 630.63
    2,2,4-trimethylpentane 31.55
    2-methyltetrahydrofuran 709.42
    n-hexyl acetate 281.76
    isooctane 19.28
    2-(2-butoxyethoxy)ethanol 265.79
    sec-butyl acetate 227.98
    tert-butyl acetate 306.09
    decalin 41.78
    glycerin 72.81
    diglyme 544.05
    acrylic acid 232.48
    isopropyl myristate 90.18
    n-butyric acid 445.52
    acetyl acetate 303.52
    di(2-ethylhexyl) phthalate 96.03
    ethyl propionate 272.11
    nitromethane 784.8
    1,2-diethoxyethane 320.43
    benzonitrile 361.0
    trioctyl phosphate 69.21
    1-bromopropane 563.97
    gamma-valerolactone 965.37
    n-decanol 76.64
    triethyl phosphate 101.58
    4-methyl-2-pentanol 153.08
    propionitrile 400.01
    vinylene carbonate 422.39
    1,1,2-trichlorotrifluoroethane 494.65
    DMS 234.8
    cumene 119.48
    2-octanol 102.17
    2-hexanone 344.48
    octyl acetate 125.8
    limonene 131.19
    1,2-dimethoxyethane 599.1
    ethyl orthosilicate 107.73
    tributyl phosphate 82.22
    diacetone alcohol 320.84
    N,N-dimethylaniline 222.73
    acrylonitrile 443.73
    aniline 342.48
    1,3-propanediol 216.85
    bromobenzene 581.19
    dibromomethane 949.98
    1,1,2,2-tetrachloroethane 1362.71
    2-methyl-cyclohexyl acetate 179.26
    tetrabutyl urea 109.3
    diisobutyl methanol 76.55
    2-phenylethanol 245.77
    styrene 246.58
    dioctyl adipate 134.06
    dimethyl sulfate 266.35
    ethyl butyrate 224.59
    methyl lactate 173.54
    butyl lactate 162.33
    diethyl carbonate 146.0
    propanediol butyl ether 167.49
    triethyl orthoformate 156.62
    p-tert-butyltoluene 81.93
    methyl 4-tert-butylbenzoate 220.46
    morpholine 802.08
    tert-butylamine 177.05
    n-dodecanol 53.86
    dimethoxymethane 560.93
    ethylene carbonate 365.81
    cyrene 204.17
    2-ethoxyethyl acetate 322.35
    2-ethylhexyl acetate 236.7
    1,2,4-trichlorobenzene 450.72
    4-methylpyridine 776.53
    dibutyl ether 146.62
    2,6-dimethyl-4-heptanol 76.55
    DEF 593.01
    dimethyl isosorbide 324.7
    tetrachloroethylene 728.74
    eugenol 197.92
    triacetin 217.28
    span 80 158.44
    1,4-butanediol 107.34
    1,1-dichloroethane 879.51
    2-methyl-1-pentanol 306.09
    methyl formate 327.07
    2-methyl-1-butanol 351.4
    n-decane 18.68
    butyronitrile 484.14
    3,7-dimethyl-1-octanol 119.52
    1-chlorooctane 104.45
    1-chlorotetradecane 34.5
    n-nonane 17.33
    undecane 12.77
    tert-butylcyclohexane 35.54
    cyclooctane 21.29
    cyclopentanol 308.99
    tetrahydropyran 733.26
    tert-amyl methyl ether 332.29
    2,5,8-trioxanonane 305.17
    1-hexene 177.43
    2-isopropoxyethanol 259.84
    2,2,2-trifluoroethanol 152.25
    methyl butyrate 364.77

    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