Diethyl suberate

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  • Identifiers

    CAS number
    2050-23-9

    Molecular formula
    C12H22O4

    SMILES
    CCOC(=O)CCCCCCC(=O)OCC

  • Odor profile

    Fruity 86.3%
    Winey 56.38%
    Fatty 47.9%
    Oily 44.47%
    Sweet 34.14%
    Apple 31.9%
    Pineapple 30.08%
    Waxy 29.57%
    Buttery 27.98%
    Ethereal 27.83%

    Scent© AI

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.29 (neutral)

    Molecular weight
    230.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    275°C

    Flash point est.
    126.79 ˚C

  • Synonyms

    • DIETHYL SUBERATE
    • Diethyl octanedioate
    • 2050-23-9
    • Octanedioic acid, diethyl ester
    • Ethyl suberate
    • Octanedioic acid, 1,8-diethyl ester
    • XJ55KFM3S6
    • MFCD00009217
    • EINECS 218-084-4
    • NSC-62701
    • AI3-06021
    • Octanedioic Acid Diethyl Ester
    • DTXSID90174486
    • SUBERIC ACID, DIETHYL ESTER
    • NSC 62701
    • 1,8-diethyl octanedioate
    • SUBERIC ACID DIETHYL ESTER
    • Octanedioic Acid 1,8-Diethyl Ester; Octanedioic Acid Diethyl Ester; Suberic Acid Diethyl Ester; Diethyl Octanedioate; NSC 62701
    • Octanedioic acid,1,8-diethyl ester
    • UNII-XJ55KFM3S6
    • SCHEMBL440349
    • DTXCID1096977
    • NSC62701
    • AKOS015839905
    • FD54925
    • AS-62189
    • SY010756
    • DB-045247
    • CS-0151581
    • NS00026650
    • S0449
    • D92257
    • Suberic acid diethyl ester;Octanedioic acid diethyl ester
    • 218-084-4

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 95.81
    methanol 154.76
    isopropanol 83.35
    water 0.13
    ethyl acetate 289.01
    n-propanol 83.04
    acetone 446.45
    n-butanol 77.59
    acetonitrile 313.71
    DMF 659.32
    toluene 230.87
    isobutanol 70.11
    1,4-dioxane 387.11
    methyl acetate 288.28
    THF 713.26
    2-butanone 334.55
    n-pentanol 77.25
    sec-butanol 92.09
    n-hexane 29.95
    ethylene glycol 15.36
    NMP 1059.11
    cyclohexane 60.42
    DMSO 901.06
    n-butyl acetate 223.67
    n-octanol 44.41
    chloroform 1381.9
    n-propyl acetate 220.99
    acetic acid 362.99
    dichloromethane 1542.54
    cyclohexanone 752.87
    propylene glycol 26.52
    isopropyl acetate 198.95
    DMAc 828.86
    2-ethoxyethanol 169.17
    isopentanol 85.83
    n-heptane 10.53
    ethyl formate 174.22
    1,2-dichloroethane 861.97
    n-hexanol 63.75
    2-methoxyethanol 227.35
    isobutyl acetate 135.33
    tetrachloromethane 142.7
    n-pentyl acetate 152.47
    transcutol 567.61
    n-heptanol 33.63
    ethylbenzene 131.03
    MIBK 163.54
    2-propoxyethanol 160.13
    tert-butanol 142.89
    MTBE 185.82
    2-butoxyethanol 94.6
    propionic acid 198.87
    o-xylene 158.1
    formic acid 91.6
    diethyl ether 183.99
    m-xylene 131.65
    p-xylene 182.6
    chlorobenzene 432.75
    dimethyl carbonate 106.98
    n-octane 5.9
    formamide 163.81
    cyclopentanone 851.96
    2-pentanone 261.27
    anisole 237.98
    cyclopentyl methyl ether 331.56
    gamma-butyrolactone 970.26
    1-methoxy-2-propanol 171.39
    pyridine 619.83
    3-pentanone 253.7
    furfural 775.8
    n-dodecane 4.86
    diethylene glycol 108.17
    diisopropyl ether 57.95
    tert-amyl alcohol 147.32
    acetylacetone 425.58
    n-hexadecane 5.96
    acetophenone 298.36
    methyl propionate 242.39
    isopentyl acetate 193.04
    trichloroethylene 1608.27
    n-nonanol 43.75
    cyclohexanol 159.9
    benzyl alcohol 180.72
    2-ethylhexanol 56.56
    isooctanol 34.36
    dipropyl ether 90.17
    1,2-dichlorobenzene 425.01
    ethyl lactate 90.48
    propylene carbonate 445.47
    n-methylformamide 237.43
    2-pentanol 61.35
    n-pentane 16.46
    1-propoxy-2-propanol 124.5
    1-methoxy-2-propyl acetate 207.82
    2-(2-methoxypropoxy) propanol 147.26
    mesitylene 79.49
    ε-caprolactone 593.45
    p-cymene 58.32
    epichlorohydrin 892.05
    1,1,1-trichloroethane 680.7
    2-aminoethanol 41.75
    morpholine-4-carbaldehyde 611.0
    sulfolane 1299.49
    2,2,4-trimethylpentane 14.68
    2-methyltetrahydrofuran 501.95
    n-hexyl acetate 200.14
    isooctane 7.65
    2-(2-butoxyethoxy)ethanol 176.82
    sec-butyl acetate 148.86
    tert-butyl acetate 222.57
    decalin 36.59
    glycerin 56.06
    diglyme 385.12
    acrylic acid 199.96
    isopropyl myristate 72.02
    n-butyric acid 249.11
    acetyl acetate 255.08
    di(2-ethylhexyl) phthalate 86.38
    ethyl propionate 209.4
    nitromethane 788.97
    1,2-diethoxyethane 212.98
    benzonitrile 313.22
    trioctyl phosphate 51.16
    1-bromopropane 360.29
    gamma-valerolactone 916.43
    n-decanol 30.26
    triethyl phosphate 111.36
    4-methyl-2-pentanol 43.34
    propionitrile 197.4
    vinylene carbonate 413.04
    1,1,2-trichlorotrifluoroethane 563.91
    DMS 205.06
    cumene 77.47
    2-octanol 30.64
    2-hexanone 214.69
    octyl acetate 92.36
    limonene 91.46
    1,2-dimethoxyethane 416.68
    ethyl orthosilicate 100.03
    tributyl phosphate 84.83
    diacetone alcohol 196.75
    N,N-dimethylaniline 167.79
    acrylonitrile 300.24
    aniline 219.55
    1,3-propanediol 72.47
    bromobenzene 514.48
    dibromomethane 925.97
    1,1,2,2-tetrachloroethane 1222.07
    2-methyl-cyclohexyl acetate 171.67
    tetrabutyl urea 114.48
    diisobutyl methanol 37.36
    2-phenylethanol 125.39
    styrene 187.47
    dioctyl adipate 145.03
    dimethyl sulfate 265.55
    ethyl butyrate 179.54
    methyl lactate 101.57
    butyl lactate 112.42
    diethyl carbonate 134.34
    propanediol butyl ether 91.78
    triethyl orthoformate 127.38
    p-tert-butyltoluene 53.39
    methyl 4-tert-butylbenzoate 184.68
    morpholine 485.31
    tert-butylamine 91.03
    n-dodecanol 22.75
    dimethoxymethane 251.84
    ethylene carbonate 318.24
    cyrene 213.44
    2-ethoxyethyl acetate 215.12
    2-ethylhexyl acetate 162.86
    1,2,4-trichlorobenzene 503.72
    4-methylpyridine 608.4
    dibutyl ether 98.39
    2,6-dimethyl-4-heptanol 37.36
    DEF 389.61
    dimethyl isosorbide 322.2
    tetrachloroethylene 744.24
    eugenol 161.5
    triacetin 253.17
    span 80 137.84
    1,4-butanediol 36.36
    1,1-dichloroethane 648.46
    2-methyl-1-pentanol 91.11
    methyl formate 183.7
    2-methyl-1-butanol 82.8
    n-decane 8.65
    butyronitrile 195.68
    3,7-dimethyl-1-octanol 53.54
    1-chlorooctane 49.84
    1-chlorotetradecane 19.71
    n-nonane 8.23
    undecane 6.07
    tert-butylcyclohexane 24.42
    cyclooctane 16.77
    cyclopentanol 188.22
    tetrahydropyran 412.86
    tert-amyl methyl ether 165.4
    2,5,8-trioxanonane 269.11
    1-hexene 98.14
    2-isopropoxyethanol 126.28
    2,2,2-trifluoroethanol 138.18
    methyl butyrate 285.24

    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