Propanedioic acid, 1,3-dioctyl ester

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  • Identifiers

    CAS number
    16958-88-6

    Molecular formula
    C19H36O4

    SMILES
    CCCCCCCCOC(=O)CC(=O)OCCCCCCCC

  • Odor profile

    Fragrance
    Oily 62.84%
    Fruity 59.78%
    Fatty 59.64%
    Winey 53.46%
    Waxy 46.5%
    Floral 39.26%
    Cognac 37.27%
    Sweet 32.09%
    Herbal 30.88%
    Green 29.24%

     

    Flavor
    Waxy 69.47%
    Fruity 62.55%
    Sweet 52.03%
    Oily 49.36%
    Green 46.27%
    Soapy 44.5%
    Fatty 41.95%
    Creamy 38.37%
    Wine 36.88%
    Clean 35.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.0

    pKa est.
    6.49 (neutral)

    Molecular weight
    328.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    376°C

    Flash point

    • 165.87 ˚C est.

  • Synonyms

    • Dioctyl malonate
    • 16958-88-6
    • DIOCTYLMALONATE
    • dioctyl propanedioate
    • Propanedioic acid, dioctyl ester
    • Propanedioic acid, 1,3-dioctyl ester
    • MFCD00048936
    • Propanedioic acid,1,3-dioctyl ester
    • 1,3-dioctyl propanedioate
    • SCHEMBL2215672
    • DTXSID3066138
    • AKOS024390675
    • BS-15629
    • SY317453
    • CS-0160342
    • D81766

  • Applications

    Propanedioic acid, 1,3-dioctyl ester (CAS 16958-88-6) is predominantly used as a non-phthalate plasticizer for polyvinyl chloride and other polymers to enhance flexibility and processability. It also functions as a processing aid and compatibility additive in coatings, inks, and adhesives. As a malonate ester, it serves as a versatile chemical intermediate for preparing malonate derivatives via alkylation and condensation reactions in organic synthesis. Additionally, it can be a precursor for specialty polymers, resins, and functional additives in industrial formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 115.84
    methanol 117.58
    isopropanol 141.17
    water 0.11
    ethyl acetate 531.29
    n-propanol 144.31
    acetone 745.5
    n-butanol 145.86
    acetonitrile 270.37
    DMF 1305.52
    toluene 365.86
    isobutanol 165.06
    1,4-dioxane 521.29
    methyl acetate 463.99
    THF 1750.47
    2-butanone 653.06
    n-pentanol 125.3
    sec-butanol 167.63
    n-hexane 40.88
    ethylene glycol 18.35
    NMP 2872.93
    cyclohexane 168.16
    DMSO 1904.52
    n-butyl acetate 437.39
    n-octanol 84.29
    chloroform 2350.36
    n-propyl acetate 503.97
    acetic acid 361.38
    dichloromethane 2713.27
    cyclohexanone 1924.68
    propylene glycol 56.97
    isopropyl acetate 443.94
    DMAc 1902.65
    2-ethoxyethanol 257.28
    isopentanol 186.85
    n-heptane 22.76
    ethyl formate 286.53
    1,2-dichloroethane 1936.95
    n-hexanol 95.84
    2-methoxyethanol 346.14
    isobutyl acetate 341.74
    tetrachloromethane 372.1
    n-pentyl acetate 451.9
    transcutol 1106.49
    n-heptanol 74.45
    ethylbenzene 189.2
    MIBK 479.78
    2-propoxyethanol 262.95
    tert-butanol 268.7
    MTBE 357.4
    2-butoxyethanol 249.54
    propionic acid 316.17
    o-xylene 280.61
    formic acid 85.55
    diethyl ether 246.14
    m-xylene 258.68
    p-xylene 302.68
    chlorobenzene 694.13
    dimethyl carbonate 234.93
    n-octane 10.8
    formamide 215.74
    cyclopentanone 2248.12
    2-pentanone 593.26
    anisole 382.24
    cyclopentyl methyl ether 937.86
    gamma-butyrolactone 2112.65
    1-methoxy-2-propanol 351.51
    pyridine 923.08
    3-pentanone 553.97
    furfural 1366.14
    n-dodecane 7.93
    diethylene glycol 138.57
    diisopropyl ether 121.76
    tert-amyl alcohol 281.87
    acetylacetone 983.06
    n-hexadecane 10.08
    acetophenone 528.76
    methyl propionate 510.91
    isopentyl acetate 465.57
    trichloroethylene 3404.7
    n-nonanol 86.48
    cyclohexanol 399.12
    benzyl alcohol 263.02
    2-ethylhexanol 108.25
    isooctanol 84.74
    dipropyl ether 209.01
    1,2-dichlorobenzene 774.37
    ethyl lactate 216.96
    propylene carbonate 1064.79
    n-methylformamide 411.8
    2-pentanol 127.76
    n-pentane 26.08
    1-propoxy-2-propanol 270.03
    1-methoxy-2-propyl acetate 501.32
    2-(2-methoxypropoxy) propanol 308.66
    mesitylene 175.6
    ε-caprolactone 1404.16
    p-cymene 114.26
    epichlorohydrin 2242.39
    1,1,1-trichloroethane 1790.62
    2-aminoethanol 63.41
    morpholine-4-carbaldehyde 1297.89
    sulfolane 3811.64
    2,2,4-trimethylpentane 29.5
    2-methyltetrahydrofuran 1248.07
    n-hexyl acetate 485.62
    isooctane 16.82
    2-(2-butoxyethoxy)ethanol 357.21
    sec-butyl acetate 374.23
    tert-butyl acetate 603.17
    decalin 75.77
    glycerin 98.32
    diglyme 881.44
    acrylic acid 270.67
    isopropyl myristate 157.36
    n-butyric acid 528.51
    acetyl acetate 437.74
    di(2-ethylhexyl) phthalate 162.34
    ethyl propionate 468.73
    nitromethane 970.06
    1,2-diethoxyethane 387.72
    benzonitrile 412.25
    trioctyl phosphate 105.9
    1-bromopropane 739.63
    gamma-valerolactone 2198.7
    n-decanol 58.48
    triethyl phosphate 239.91
    4-methyl-2-pentanol 98.96
    propionitrile 263.63
    vinylene carbonate 767.46
    1,1,2-trichlorotrifluoroethane 1324.73
    DMS 411.77
    cumene 130.8
    2-octanol 68.86
    2-hexanone 490.48
    octyl acetate 194.3
    limonene 211.48
    1,2-dimethoxyethane 686.2
    ethyl orthosilicate 211.81
    tributyl phosphate 168.37
    diacetone alcohol 587.78
    N,N-dimethylaniline 297.81
    acrylonitrile 346.08
    aniline 373.75
    1,3-propanediol 123.79
    bromobenzene 860.59
    dibromomethane 1629.61
    1,1,2,2-tetrachloroethane 3029.57
    2-methyl-cyclohexyl acetate 394.01
    tetrabutyl urea 267.07
    diisobutyl methanol 83.54
    2-phenylethanol 198.22
    styrene 249.81
    dioctyl adipate 305.06
    dimethyl sulfate 698.52
    ethyl butyrate 405.24
    methyl lactate 256.4
    butyl lactate 322.84
    diethyl carbonate 256.84
    propanediol butyl ether 218.22
    triethyl orthoformate 289.86
    p-tert-butyltoluene 108.03
    methyl 4-tert-butylbenzoate 442.25
    morpholine 791.91
    tert-butylamine 172.32
    n-dodecanol 42.8
    dimethoxymethane 502.29
    ethylene carbonate 648.9
    cyrene 437.01
    2-ethoxyethyl acetate 538.9
    2-ethylhexyl acetate 390.88
    1,2,4-trichlorobenzene 977.91
    4-methylpyridine 965.16
    dibutyl ether 222.34
    2,6-dimethyl-4-heptanol 83.54
    DEF 881.05
    dimethyl isosorbide 795.07
    tetrachloroethylene 1640.44
    eugenol 339.84
    triacetin 593.25
    span 80 283.02
    1,4-butanediol 53.81
    1,1-dichloroethane 1453.18
    2-methyl-1-pentanol 154.0
    methyl formate 299.61
    2-methyl-1-butanol 177.57
    n-decane 16.07
    butyronitrile 280.16
    3,7-dimethyl-1-octanol 113.87
    1-chlorooctane 120.7
    1-chlorotetradecane 39.56
    n-nonane 14.8
    undecane 10.69
    tert-butylcyclohexane 46.92
    cyclooctane 35.8
    cyclopentanol 511.26
    tetrahydropyran 844.61
    tert-amyl methyl ether 343.37
    2,5,8-trioxanonane 534.73
    1-hexene 139.19
    2-isopropoxyethanol 222.08
    2,2,2-trifluoroethanol 197.92
    methyl butyrate 706.93

    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