Propanedioic acid, dipentyl ester

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  • Identifiers

    CAS number
    20602-31-7

    Molecular formula
    C13H24O4

    SMILES
    CCCCCOC(=O)CC(=O)OCCCCC

  • Odor profile

    Fragrance
    Fruity 86.84%
    Winey 62.86%
    Apple 50.41%
    Oily 45.8%
    Fatty 43.43%
    Herbal 38.43%
    Fermented 32.91%
    Green 32.09%
    Pineapple 30.79%
    Sweet 29.77%

     

    Flavor
    Fruity 82.56%
    Green 65.17%
    Pineapple 60.42%
    Sweet 57.89%
    Apple 55.77%
    Tropical 49.1%
    Fruit 46.19%
    Pear 43.41%
    Waxy 38.05%
    Banana 36.65%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    6.61 (neutral)

    Molecular weight
    244.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    291°C

    Flash point

    • 127.82 ˚C est.

  • Synonyms

    • Propanedioic acid, dipentyl ester
    • Diamylmalonat
    • 20602-31-7
    • SCHEMBL240774
    • propanedioic acid dipentyl ester
    • DTXSID70335295
    • MOJJCFBDUWMVJK-UHFFFAOYSA-N
    • AKOS024390673

  • Applications

    Propanedioic acid, dipentyl ester (CAS 20602-31-7) is typically used as a chemical intermediate and a plasticizer in polymer and coating formulations; it serves as a building block for malonate-derived compounds in organic synthesis and can function as a solvent or co-solvent in chemical formulations, and may be incorporated as a formulation additive in coatings, inks, and adhesives to improve flexibility and processing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 269.67
    methanol 318.56
    isopropanol 209.98
    water 0.25
    ethyl acetate 399.92
    n-propanol 204.02
    acetone 917.4
    n-butanol 195.95
    acetonitrile 364.87
    DMF 1799.91
    toluene 318.67
    isobutanol 176.01
    1,4-dioxane 529.04
    methyl acetate 408.63
    THF 1617.41
    2-butanone 536.42
    n-pentanol 149.5
    sec-butanol 171.35
    n-hexane 37.73
    ethylene glycol 73.23
    NMP 2577.1
    cyclohexane 90.15
    DMSO 2348.41
    n-butyl acetate 307.29
    n-octanol 60.52
    chloroform 2010.85
    n-propyl acetate 278.42
    acetic acid 649.39
    dichloromethane 2037.47
    cyclohexanone 1266.46
    propylene glycol 124.24
    isopropyl acetate 300.48
    DMAc 1782.44
    2-ethoxyethanol 274.39
    isopentanol 202.7
    n-heptane 14.0
    ethyl formate 288.26
    1,2-dichloroethane 1567.86
    n-hexanol 125.79
    2-methoxyethanol 529.95
    isobutyl acetate 186.13
    tetrachloromethane 247.66
    n-pentyl acetate 190.56
    transcutol 1059.25
    n-heptanol 55.79
    ethylbenzene 146.56
    MIBK 300.51
    2-propoxyethanol 304.16
    tert-butanol 324.63
    MTBE 278.84
    2-butoxyethanol 176.4
    propionic acid 365.51
    o-xylene 212.58
    formic acid 213.98
    diethyl ether 219.55
    m-xylene 214.87
    p-xylene 226.25
    chlorobenzene 623.69
    dimethyl carbonate 237.63
    n-octane 5.29
    formamide 387.52
    cyclopentanone 1709.56
    2-pentanone 445.7
    anisole 309.54
    cyclopentyl methyl ether 611.56
    gamma-butyrolactone 1767.46
    1-methoxy-2-propanol 420.67
    pyridine 882.85
    3-pentanone 376.4
    furfural 1366.19
    n-dodecane 4.96
    diethylene glycol 254.04
    diisopropyl ether 84.1
    tert-amyl alcohol 254.69
    acetylacetone 820.7
    n-hexadecane 6.08
    acetophenone 411.72
    methyl propionate 392.95
    isopentyl acetate 317.35
    trichloroethylene 2917.46
    n-nonanol 59.71
    cyclohexanol 323.24
    benzyl alcohol 262.25
    2-ethylhexanol 97.28
    isooctanol 53.71
    dipropyl ether 116.4
    1,2-dichlorobenzene 634.12
    ethyl lactate 167.62
    propylene carbonate 862.84
    n-methylformamide 560.58
    2-pentanol 133.15
    n-pentane 25.57
    1-propoxy-2-propanol 234.14
    1-methoxy-2-propyl acetate 375.31
    2-(2-methoxypropoxy) propanol 275.71
    mesitylene 134.28
    ε-caprolactone 912.38
    p-cymene 80.93
    epichlorohydrin 1765.9
    1,1,1-trichloroethane 1254.39
    2-aminoethanol 153.76
    morpholine-4-carbaldehyde 1240.91
    sulfolane 2930.69
    2,2,4-trimethylpentane 20.85
    2-methyltetrahydrofuran 901.26
    n-hexyl acetate 262.5
    isooctane 14.31
    2-(2-butoxyethoxy)ethanol 316.54
    sec-butyl acetate 203.14
    tert-butyl acetate 399.15
    decalin 50.19
    glycerin 198.21
    diglyme 654.51
    acrylic acid 391.49
    isopropyl myristate 92.58
    n-butyric acid 506.83
    acetyl acetate 402.65
    di(2-ethylhexyl) phthalate 130.05
    ethyl propionate 280.64
    nitromethane 1235.63
    1,2-diethoxyethane 260.15
    benzonitrile 406.47
    trioctyl phosphate 75.04
    1-bromopropane 541.26
    gamma-valerolactone 1708.41
    n-decanol 43.03
    triethyl phosphate 158.53
    4-methyl-2-pentanol 92.56
    propionitrile 271.8
    vinylene carbonate 686.1
    1,1,2-trichlorotrifluoroethane 1291.79
    DMS 320.4
    cumene 100.11
    2-octanol 41.11
    2-hexanone 297.76
    octyl acetate 116.11
    limonene 135.51
    1,2-dimethoxyethane 602.69
    ethyl orthosilicate 136.7
    tributyl phosphate 123.56
    diacetone alcohol 451.29
    N,N-dimethylaniline 248.88
    acrylonitrile 427.1
    aniline 396.19
    1,3-propanediol 227.97
    bromobenzene 718.46
    dibromomethane 1329.95
    1,1,2,2-tetrachloroethane 2503.82
    2-methyl-cyclohexyl acetate 241.5
    tetrabutyl urea 184.59
    diisobutyl methanol 67.21
    2-phenylethanol 206.48
    styrene 208.41
    dioctyl adipate 194.39
    dimethyl sulfate 630.57
    ethyl butyrate 238.07
    methyl lactate 265.55
    butyl lactate 190.71
    diethyl carbonate 185.04
    propanediol butyl ether 196.35
    triethyl orthoformate 171.16
    p-tert-butyltoluene 81.2
    methyl 4-tert-butylbenzoate 287.02
    morpholine 797.34
    tert-butylamine 203.45
    n-dodecanol 32.66
    dimethoxymethane 548.91
    ethylene carbonate 557.38
    cyrene 357.98
    2-ethoxyethyl acetate 295.59
    2-ethylhexyl acetate 244.94
    1,2,4-trichlorobenzene 807.98
    4-methylpyridine 891.32
    dibutyl ether 109.76
    2,6-dimethyl-4-heptanol 67.21
    DEF 684.28
    dimethyl isosorbide 591.05
    tetrachloroethylene 1344.12
    eugenol 254.71
    triacetin 347.47
    span 80 239.52
    1,4-butanediol 92.13
    1,1-dichloroethane 1133.56
    2-methyl-1-pentanol 154.04
    methyl formate 407.0
    2-methyl-1-butanol 183.71
    n-decane 8.2
    butyronitrile 294.74
    3,7-dimethyl-1-octanol 90.47
    1-chlorooctane 62.49
    1-chlorotetradecane 24.37
    n-nonane 7.47
    undecane 6.09
    tert-butylcyclohexane 34.14
    cyclooctane 21.83
    cyclopentanol 441.6
    tetrahydropyran 631.12
    tert-amyl methyl ether 234.73
    2,5,8-trioxanonane 455.04
    1-hexene 124.89
    2-isopropoxyethanol 194.01
    2,2,2-trifluoroethanol 279.39
    methyl butyrate 418.01

    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