Diisopentyl oxalate

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  • Identifiers

    CAS number
    2051-00-5

    Molecular formula
    C12H22O4

    SMILES
    CC(C)CCOC(=O)C(=O)OCCC(C)C

  • Odor profile

    Fragrance
    Fruity 66.37%
    Herbal 57.58%
    Winey 49.74%
    Oily 40.41%
    Sweet 38.4%
    Floral 37.04%
    Apple 33.68%
    Fermented 30.05%
    Green 29.82%
    Caramellic 28.39%

     

    Flavor
    Fruity 71.34%
    Green 47.24%
    Apple 35.32%
    Sweet 34.75%
    Waxy 34.72%
    Tropical 33.75%
    Berry 28.85%
    Oily 28.17%
    Fruit 26.67%
    Pear 26.57%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    5.84 (weak acid)

    Molecular weight
    230.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 106.19 ˚C est.

  • Synonyms

    • Diisopentyl oxalate
    • 2051-00-5
    • bis(3-methylbutyl) oxalate
    • Ethanedioic acid, bis(3-methylbutyl) ester
    • diisoamyl oxalate
    • Di-iso-amyl oxalate
    • BM57JQK7X6
    • AI3-06013
    • NSC-7954
    • Ethanedioic acid, 1,2-bis(3-methylbutyl) ester
    • isoamyl oxalate
    • 1,2-Bis(3-methylbutyl)ethanedioic Acid Ester; Diisoamyl Oxalate; NSC 7954; Diisopentyl Oxalic Acid Ester; Bis(3-methylbutyl)ethanedioic Acid Ester;
    • EINECS 218-112-5
    • Diisopentyl oxalate #
    • Oxalsaure-diisoamylester
    • UNII-BM57JQK7X6
    • SCHEMBL4406722
    • DTXSID30174506
    • NSC7954
    • NSC 7954
    • oxalic acid bis-(3-methylbutyl) ester
    • DB-220216
    • NS00026666
    • Q65224930

  • Applications

    Diisopentyl oxalate (CAS 2051-00-5) serves primarily as an intermediate and specialty ester in fragrance-related applications and polymer formulations. In perfumery and cosmetics, it can function as a fixative or odorant precursor, helping to modulate scent longevity. In polymers and plastics, it is used as a plasticizer or processing aid to improve flexibility in certain resin systems. In coatings and inks, it may act as a diluent or plasticizer to adjust film-forming properties and viscosity. In industrial manufacturing, it is evaluated as a synthetic intermediate for aroma chemicals and other oxalate-derived compounds, and may be employed where diisopentyl groups contribute to desired hydrolyzable ester functionality, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 445.06
    methanol 472.09
    isopropanol 290.36
    water 1.67
    ethyl acetate 980.48
    n-propanol 424.65
    acetone 1284.71
    n-butanol 363.59
    acetonitrile 722.51
    DMF 1800.04
    toluene 455.12
    isobutanol 311.46
    1,4-dioxane 616.33
    methyl acetate 964.62
    THF 1621.72
    2-butanone 1168.78
    n-pentanol 236.88
    sec-butanol 385.42
    n-hexane 66.99
    ethylene glycol 181.54
    NMP 4830.58
    cyclohexane 160.6
    DMSO 2422.27
    n-butyl acetate 761.62
    n-octanol 164.2
    chloroform 4256.18
    n-propyl acetate 475.1
    acetic acid 1443.69
    dichloromethane 4345.59
    cyclohexanone 2168.93
    propylene glycol 290.79
    isopropyl acetate 557.76
    DMAc 1929.86
    2-ethoxyethanol 466.32
    isopentanol 313.59
    n-heptane 47.04
    ethyl formate 721.63
    1,2-dichloroethane 3066.1
    n-hexanol 324.64
    2-methoxyethanol 966.22
    isobutyl acetate 227.39
    tetrachloromethane 543.64
    n-pentyl acetate 432.84
    transcutol 1774.84
    n-heptanol 167.46
    ethylbenzene 248.65
    MIBK 453.13
    2-propoxyethanol 659.34
    tert-butanol 386.11
    MTBE 345.14
    2-butoxyethanol 407.43
    propionic acid 1000.57
    o-xylene 394.89
    formic acid 729.95
    diethyl ether 350.45
    m-xylene 317.8
    p-xylene 341.74
    chlorobenzene 1527.88
    dimethyl carbonate 533.6
    n-octane 19.75
    formamide 1469.14
    cyclopentanone 3018.83
    2-pentanone 870.38
    anisole 521.55
    cyclopentyl methyl ether 912.66
    gamma-butyrolactone 3620.46
    1-methoxy-2-propanol 694.31
    pyridine 1601.61
    3-pentanone 828.11
    furfural 3287.31
    n-dodecane 12.1
    diethylene glycol 576.5
    diisopropyl ether 139.23
    tert-amyl alcohol 456.11
    acetylacetone 1385.78
    n-hexadecane 14.54
    acetophenone 858.56
    methyl propionate 975.51
    isopentyl acetate 674.06
    trichloroethylene 7465.77
    n-nonanol 143.46
    cyclohexanol 627.76
    benzyl alcohol 505.12
    2-ethylhexanol 245.31
    isooctanol 146.19
    dipropyl ether 215.55
    1,2-dichlorobenzene 1881.99
    ethyl lactate 367.37
    propylene carbonate 1952.77
    n-methylformamide 1313.2
    2-pentanol 279.18
    n-pentane 58.02
    1-propoxy-2-propanol 514.79
    1-methoxy-2-propyl acetate 885.91
    2-(2-methoxypropoxy) propanol 530.83
    mesitylene 211.6
    ε-caprolactone 1916.68
    p-cymene 217.03
    epichlorohydrin 3576.44
    1,1,1-trichloroethane 2518.24
    2-aminoethanol 355.03
    morpholine-4-carbaldehyde 1979.58
    sulfolane 5519.42
    2,2,4-trimethylpentane 49.7
    2-methyltetrahydrofuran 1345.21
    n-hexyl acetate 569.82
    isooctane 28.77
    2-(2-butoxyethoxy)ethanol 632.28
    sec-butyl acetate 338.61
    tert-butyl acetate 643.85
    decalin 92.32
    glycerin 440.78
    diglyme 1100.41
    acrylic acid 1194.94
    isopropyl myristate 177.41
    n-butyric acid 1188.82
    acetyl acetate 874.57
    di(2-ethylhexyl) phthalate 232.94
    ethyl propionate 500.33
    nitromethane 2993.14
    1,2-diethoxyethane 447.23
    benzonitrile 791.0
    trioctyl phosphate 160.41
    1-bromopropane 1047.68
    gamma-valerolactone 2869.21
    n-decanol 100.66
    triethyl phosphate 305.76
    4-methyl-2-pentanol 162.14
    propionitrile 571.46
    vinylene carbonate 1642.49
    1,1,2-trichlorotrifluoroethane 3076.11
    DMS 905.32
    cumene 180.84
    2-octanol 127.55
    2-hexanone 475.46
    octyl acetate 247.67
    limonene 345.59
    1,2-dimethoxyethane 635.86
    ethyl orthosilicate 258.17
    tributyl phosphate 245.43
    diacetone alcohol 897.94
    N,N-dimethylaniline 397.91
    acrylonitrile 1023.43
    aniline 789.47
    1,3-propanediol 446.01
    bromobenzene 1641.68
    dibromomethane 2669.41
    1,1,2,2-tetrachloroethane 6155.01
    2-methyl-cyclohexyl acetate 485.72
    tetrabutyl urea 320.81
    diisobutyl methanol 158.77
    2-phenylethanol 542.18
    styrene 336.95
    dioctyl adipate 318.21
    dimethyl sulfate 1438.14
    ethyl butyrate 493.36
    methyl lactate 730.38
    butyl lactate 469.98
    diethyl carbonate 362.86
    propanediol butyl ether 449.76
    triethyl orthoformate 315.0
    p-tert-butyltoluene 218.27
    methyl 4-tert-butylbenzoate 614.71
    morpholine 994.09
    tert-butylamine 245.36
    n-dodecanol 71.59
    dimethoxymethane 713.67
    ethylene carbonate 1159.63
    cyrene 690.36
    2-ethoxyethyl acetate 663.2
    2-ethylhexyl acetate 547.89
    1,2,4-trichlorobenzene 2327.54
    4-methylpyridine 1454.26
    dibutyl ether 187.53
    2,6-dimethyl-4-heptanol 158.77
    DEF 1243.16
    dimethyl isosorbide 1146.95
    tetrachloroethylene 3585.16
    eugenol 566.16
    triacetin 652.55
    span 80 455.89
    1,4-butanediol 190.55
    1,1-dichloroethane 2167.07
    2-methyl-1-pentanol 257.77
    methyl formate 996.48
    2-methyl-1-butanol 367.36
    n-decane 21.01
    butyronitrile 495.07
    3,7-dimethyl-1-octanol 213.76
    1-chlorooctane 157.05
    1-chlorotetradecane 52.92
    n-nonane 21.43
    undecane 15.56
    tert-butylcyclohexane 62.93
    cyclooctane 57.43
    cyclopentanol 808.15
    tetrahydropyran 733.54
    tert-amyl methyl ether 381.51
    2,5,8-trioxanonane 704.15
    1-hexene 186.54
    2-isopropoxyethanol 300.03
    2,2,2-trifluoroethanol 849.17
    methyl butyrate 740.04

    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