3,3'-Oxybis-1-propanol dibenzoate

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  • Identifiers

    CAS number
    94-51-9

    Molecular formula
    C20H22O5

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

  • Odor profile

    Fragrance
    Balsamic 65.04%
    Herbal 48.98%
    Fruity 46.15%
    Sweet 45.91%
    Green 37.0%
    Floral 35.19%
    Spicy 33.13%
    Oily 28.06%
    Rose 26.04%
    Winey 25.57%

     

    Flavor
    Fruity 63.03%
    Balsam 55.39%
    Floral 48.19%
    Sweet 39.32%
    Strawberry 35.53%
    Rose 35.01%
    Pineapple 33.34%
    Wine 32.54%
    Apricot 32.05%
    Grape 31.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    5.68 (weak acid)

    Molecular weight
    342.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • -22 °F (USCG, 1999)

    Boiling point

    • 446 °F at 760 mmHg (USCG, 1999)

    Flash point

    • 205.01 ˚C est.
    • greater than 300 °F (USCG, 1999)

  • Synonyms

    • 94-51-9
    • 3,3'-Oxybis(1-propanol) dibenzoate
    • 3-(3-benzoyloxypropoxy)propyl benzoate
    • 1-Propanol, 3,3'-oxydi-, dibenzoate
    • 7Q260QET02
    • 3,3'-oxybis-1-propanol dibenzoate
    • 1-PROPANOL, 3,3'-OXYBIS-, 1,1'-DIBENZOATE
    • DTXSID20912333
    • Oxybis(propane-3,1-diyl) dibenzoate
    • DI(1,3-PROPYLENE GLYCOL) DIBENZOATE
    • Benzoflex 9-98
    • K-Flex DP
    • 3,3'-Oxydipropyl dibenzoate
    • Benzoflex 9-88 SG
    • 3,3'-Oxydi-1-propanol, dibenzoate
    • EINECS 202-340-7
    • BRN 2668467
    • UNII-7Q260QET02
    • Oxybis(propyl benzoate)
    • SCHEMBL115000
    • BYQDGAVOOHIJQS-UHFFFAOYSA-N
    • DTXCID301341355
    • AKOS015900738
    • 3-[3-(Benzoyloxy)propoxy]propyl benzoate
    • 1-Propanol,3,3'-oxybis-,1,1'-dibenzoate
    • NS00076885
    • Q27268702

  • Applications

    3,3'-Oxybis-1-propanol dibenzoate (CAS 94-51-9) is the dibenzoate ester of 3,3'-oxybis-1-propanol. In industrial use, it is primarily employed as a plasticizer for polymers and coatings to improve flexibility, processability, and handling of polymers such as PVC and related resins, and it can also be used in adhesives and paints or varnishes to enhance softness and processing. Additionally, with the benzoate groups, it may be used as a fragrance fixative or fragrance solvent in perfumery and personal care formulations to some extent, and can serve as an intermediate for chemical synthesis or formulation blending in the chemical industry. Specific uses should comply with local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.69
    methanol 29.96
    isopropanol 13.93
    water 0.48
    ethyl acetate 113.75
    n-propanol 19.28
    acetone 182.79
    n-butanol 17.2
    acetonitrile 134.41
    DMF 247.7
    toluene 86.39
    isobutanol 15.95
    1,4-dioxane 129.37
    methyl acetate 121.2
    THF 331.11
    2-butanone 134.07
    n-pentanol 21.21
    sec-butanol 21.55
    n-hexane 4.88
    ethylene glycol 6.51
    NMP 349.65
    cyclohexane 14.74
    DMSO 420.92
    n-butyl acetate 53.8
    n-octanol 13.43
    chloroform 703.65
    n-propyl acetate 68.82
    acetic acid 106.32
    dichloromethane 1021.97
    cyclohexanone 256.18
    propylene glycol 8.2
    isopropyl acetate 59.73
    DMAc 429.27
    2-ethoxyethanol 57.16
    isopentanol 18.81
    n-heptane 4.13
    ethyl formate 79.61
    1,2-dichloroethane 544.07
    n-hexanol 14.61
    2-methoxyethanol 64.7
    isobutyl acetate 33.89
    tetrachloromethane 57.8
    n-pentyl acetate 44.64
    transcutol 135.41
    n-heptanol 13.82
    ethylbenzene 35.73
    MIBK 52.54
    2-propoxyethanol 46.78
    tert-butanol 22.79
    MTBE 38.43
    2-butoxyethanol 39.58
    propionic acid 68.38
    o-xylene 49.06
    formic acid 45.18
    diethyl ether 53.19
    m-xylene 36.75
    p-xylene 47.07
    chlorobenzene 149.01
    dimethyl carbonate 82.43
    n-octane 2.76
    formamide 119.65
    cyclopentanone 348.31
    2-pentanone 99.88
    anisole 72.6
    cyclopentyl methyl ether 104.92
    gamma-butyrolactone 398.65
    1-methoxy-2-propanol 46.3
    pyridine 234.76
    3-pentanone 104.1
    furfural 300.84
    n-dodecane 2.21
    diethylene glycol 33.43
    diisopropyl ether 14.38
    tert-amyl alcohol 29.26
    acetylacetone 160.22
    n-hexadecane 2.56
    acetophenone 100.72
    methyl propionate 112.39
    isopentyl acetate 45.09
    trichloroethylene 909.59
    n-nonanol 14.19
    cyclohexanol 44.3
    benzyl alcohol 57.87
    2-ethylhexanol 15.47
    isooctanol 13.45
    dipropyl ether 31.92
    1,2-dichlorobenzene 144.27
    ethyl lactate 41.02
    propylene carbonate 175.02
    n-methylformamide 123.94
    2-pentanol 15.64
    n-pentane 3.76
    1-propoxy-2-propanol 36.89
    1-methoxy-2-propyl acetate 63.92
    2-(2-methoxypropoxy) propanol 45.57
    mesitylene 20.44
    ε-caprolactone 182.91
    p-cymene 17.69
    epichlorohydrin 453.14
    1,1,1-trichloroethane 260.6
    2-aminoethanol 13.13
    morpholine-4-carbaldehyde 196.3
    sulfolane 479.56
    2,2,4-trimethylpentane 3.58
    2-methyltetrahydrofuran 150.3
    n-hexyl acetate 44.94
    isooctane 1.58
    2-(2-butoxyethoxy)ethanol 48.39
    sec-butyl acetate 41.24
    tert-butyl acetate 58.7
    decalin 7.41
    glycerin 18.93
    diglyme 141.12
    acrylic acid 79.72
    isopropyl myristate 19.02
    n-butyric acid 75.72
    acetyl acetate 91.21
    di(2-ethylhexyl) phthalate 24.26
    ethyl propionate 72.4
    nitromethane 314.59
    1,2-diethoxyethane 60.22
    benzonitrile 97.22
    trioctyl phosphate 15.7
    1-bromopropane 141.9
    gamma-valerolactone 328.75
    n-decanol 10.8
    triethyl phosphate 40.94
    4-methyl-2-pentanol 10.83
    propionitrile 79.38
    vinylene carbonate 182.07
    1,1,2-trichlorotrifluoroethane 246.33
    DMS 73.38
    cumene 21.71
    2-octanol 10.37
    2-hexanone 65.52
    octyl acetate 25.98
    limonene 25.11
    1,2-dimethoxyethane 129.96
    ethyl orthosilicate 35.51
    tributyl phosphate 22.09
    diacetone alcohol 59.76
    N,N-dimethylaniline 50.68
    acrylonitrile 126.3
    aniline 77.96
    1,3-propanediol 19.59
    bromobenzene 165.35
    dibromomethane 534.46
    1,1,2,2-tetrachloroethane 604.15
    2-methyl-cyclohexyl acetate 45.67
    tetrabutyl urea 33.55
    diisobutyl methanol 11.5
    2-phenylethanol 39.11
    styrene 51.07
    dioctyl adipate 39.78
    dimethyl sulfate 161.88
    ethyl butyrate 59.21
    methyl lactate 53.45
    butyl lactate 37.15
    diethyl carbonate 46.42
    propanediol butyl ether 28.19
    triethyl orthoformate 45.93
    p-tert-butyltoluene 14.77
    methyl 4-tert-butylbenzoate 64.53
    morpholine 133.17
    tert-butylamine 14.22
    n-dodecanol 8.61
    dimethoxymethane 128.22
    ethylene carbonate 143.53
    cyrene 79.21
    2-ethoxyethyl acetate 67.88
    2-ethylhexyl acetate 37.24
    1,2,4-trichlorobenzene 162.47
    4-methylpyridine 182.18
    dibutyl ether 27.22
    2,6-dimethyl-4-heptanol 11.5
    DEF 135.4
    dimethyl isosorbide 98.83
    tetrachloroethylene 366.28
    eugenol 54.08
    triacetin 81.73
    span 80 36.31
    1,4-butanediol 14.11
    1,1-dichloroethane 296.21
    2-methyl-1-pentanol 23.04
    methyl formate 110.48
    2-methyl-1-butanol 20.43
    n-decane 3.9
    butyronitrile 67.23
    3,7-dimethyl-1-octanol 13.51
    1-chlorooctane 16.69
    1-chlorotetradecane 6.92
    n-nonane 3.52
    undecane 2.82
    tert-butylcyclohexane 4.48
    cyclooctane 4.49
    cyclopentanol 55.76
    tetrahydropyran 133.51
    tert-amyl methyl ether 40.85
    2,5,8-trioxanonane 90.72
    1-hexene 19.66
    2-isopropoxyethanol 40.2
    2,2,2-trifluoroethanol 78.65
    methyl butyrate 93.5

    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