Dioctyl adipate

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  • Identifiers

    CAS number
    123-79-5

    Molecular formula
    C22H42O4

    SMILES
    CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

  • Odor profile

    Oily 64.49%
    Fruity 64.06%
    Fatty 54.58%
    Winey 50.2%
    Waxy 36.04%
    Cognac 35.18%
    Sweet 33.05%
    Peach 31.21%
    Fermented 29.6%
    Floral 29.35%

    Scent© AI

  • Properties

    XLogP3-AA
    7.4

    pKa est.
    7.56 (neutral)

    Molecular weight
    370.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 9.5 - 9.8 °C

    Boiling point

    • 396.00 to 398.00 °C. @ 760.00 mm Hg

    Flash point est.
    189.83 ˚C

    Solubility expt.

    • 0.78 mg/L @ 22 °C (exp)

  • Synonyms

    • Dioctyl adipate
    • 123-79-5
    • Dioctyl hexanedioate
    • Di-n-octyl adipate
    • Hexanedioic acid, 1,6-dioctyl ester
    • Hexanedioic acid, dioctyl ester
    • Dicaprylyl adipate
    • Adipic acid, dioctyl ester
    • 1,6-dioctyl hexanedioate
    • NSC 16201
    • 2BD76YG9SI
    • NSC-16201
    • Adiimoll DO
    • HSDB 366
    • EINECS 204-652-9
    • UNII-2BD76YG9SI
    • AI3-17824
    • SCHEMBL15509
    • Dioctyl ester hexanedioic acid
    • Hexanedioic acid dioctyl ester
    • Adipic acid, bis-n-octyl ester
    • DTXSID2021606
    • FEMA NO. 4476
    • DIOCTYL ADIPATE [WHO-DD]
    • Dioctyl ester of hexanedioic acid
    • CHEBI:168986
    • DI-N-OCTYL ADIPATE [HSDB]
    • NSC16201
    • BBL010773
    • LMFA07010840
    • MFCD00072258
    • STK584146
    • AKOS005507485
    • AS-62479
    • DA-72792
    • HY-116242
    • CS-0064487
    • NS00019406
    • H10660
    • Q4731704

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.42
    methanol 31.55
    isopropanol 30.81
    water 0.08
    ethyl acetate 188.46
    n-propanol 37.63
    acetone 188.5
    n-butanol 41.28
    acetonitrile 88.76
    DMF 249.08
    toluene 94.29
    isobutanol 40.03
    1,4-dioxane 211.06
    methyl acetate 151.71
    THF 504.67
    2-butanone 216.64
    n-pentanol 47.16
    sec-butanol 51.63
    n-hexane 16.55
    ethylene glycol 3.12
    NMP 586.82
    cyclohexane 77.11
    DMSO 389.36
    n-butyl acetate 182.26
    n-octanol 55.86
    chloroform 728.06
    n-propyl acetate 215.32
    acetic acid 106.78
    dichloromethane 801.7
    cyclohexanone 633.76
    propylene glycol 8.85
    isopropyl acetate 169.76
    DMAc 542.13
    2-ethoxyethanol 98.16
    isopentanol 56.03
    n-heptane 11.61
    ethyl formate 103.44
    1,2-dichloroethane 485.58
    n-hexanol 37.6
    2-methoxyethanol 87.21
    isobutyl acetate 134.23
    tetrachloromethane 139.41
    n-pentyl acetate 294.47
    transcutol 439.82
    n-heptanol 45.39
    ethylbenzene 67.62
    MIBK 175.41
    2-propoxyethanol 94.9
    tert-butanol 65.93
    MTBE 121.17
    2-butoxyethanol 121.88
    propionic acid 83.87
    o-xylene 89.95
    formic acid 22.38
    diethyl ether 91.52
    m-xylene 64.53
    p-xylene 113.52
    chlorobenzene 218.82
    dimethyl carbonate 57.12
    n-octane 8.73
    formamide 49.59
    cyclopentanone 558.06
    2-pentanone 203.27
    anisole 136.95
    cyclopentyl methyl ether 221.06
    gamma-butyrolactone 511.14
    1-methoxy-2-propanol 88.4
    pyridine 305.17
    3-pentanone 179.66
    furfural 406.99
    n-dodecane 5.75
    diethylene glycol 40.2
    diisopropyl ether 45.13
    tert-amyl alcohol 86.94
    acetylacetone 302.03
    n-hexadecane 7.07
    acetophenone 219.12
    methyl propionate 134.66
    isopentyl acetate 186.64
    trichloroethylene 872.68
    n-nonanol 56.93
    cyclohexanol 118.85
    benzyl alcohol 91.46
    2-ethylhexanol 47.02
    isooctanol 49.03
    dipropyl ether 86.61
    1,2-dichlorobenzene 268.9
    ethyl lactate 74.96
    propylene carbonate 290.4
    n-methylformamide 85.08
    2-pentanol 36.15
    n-pentane 9.11
    1-propoxy-2-propanol 94.87
    1-methoxy-2-propyl acetate 170.9
    2-(2-methoxypropoxy) propanol 136.64
    mesitylene 51.64
    ε-caprolactone 484.94
    p-cymene 50.82
    epichlorohydrin 547.6
    1,1,1-trichloroethane 524.34
    2-aminoethanol 13.22
    morpholine-4-carbaldehyde 345.47
    sulfolane 800.53
    2,2,4-trimethylpentane 12.48
    2-methyltetrahydrofuran 368.17
    n-hexyl acetate 262.45
    isooctane 6.09
    2-(2-butoxyethoxy)ethanol 169.07
    sec-butyl acetate 155.51
    tert-butyl acetate 226.33
    decalin 29.18
    glycerin 17.9
    diglyme 434.04
    acrylic acid 66.01
    isopropyl myristate 82.23
    n-butyric acid 157.58
    acetyl acetate 158.81
    di(2-ethylhexyl) phthalate 78.35
    ethyl propionate 180.56
    nitromethane 276.27
    1,2-diethoxyethane 209.24
    benzonitrile 154.87
    trioctyl phosphate 54.25
    1-bromopropane 228.25
    gamma-valerolactone 665.54
    n-decanol 35.83
    triethyl phosphate 111.41
    4-methyl-2-pentanol 32.62
    propionitrile 83.97
    vinylene carbonate 242.2
    1,1,2-trichlorotrifluoroethane 327.42
    DMS 141.65
    cumene 50.63
    2-octanol 46.77
    2-hexanone 210.09
    octyl acetate 104.39
    limonene 83.96
    1,2-dimethoxyethane 320.53
    ethyl orthosilicate 108.69
    tributyl phosphate 80.33
    diacetone alcohol 173.55
    N,N-dimethylaniline 101.51
    acrylonitrile 98.44
    aniline 84.78
    1,3-propanediol 27.59
    bromobenzene 266.84
    dibromomethane 484.83
    1,1,2,2-tetrachloroethane 758.57
    2-methyl-cyclohexyl acetate 173.03
    tetrabutyl urea 124.42
    diisobutyl methanol 37.94
    2-phenylethanol 77.71
    styrene 87.39
    dioctyl adipate 158.24
    dimethyl sulfate 150.1
    ethyl butyrate 176.28
    methyl lactate 57.34
    butyl lactate 152.39
    diethyl carbonate 115.1
    propanediol butyl ether 95.56
    triethyl orthoformate 144.7
    p-tert-butyltoluene 45.53
    methyl 4-tert-butylbenzoate 205.83
    morpholine 266.52
    tert-butylamine 43.3
    n-dodecanol 25.01
    dimethoxymethane 125.62
    ethylene carbonate 207.67
    cyrene 166.85
    2-ethoxyethyl acetate 293.69
    2-ethylhexyl acetate 163.33
    1,2,4-trichlorobenzene 305.11
    4-methylpyridine 290.9
    dibutyl ether 137.49
    2,6-dimethyl-4-heptanol 37.94
    DEF 281.13
    dimethyl isosorbide 300.33
    tetrachloroethylene 497.11
    eugenol 157.47
    triacetin 278.5
    span 80 128.99
    1,4-butanediol 17.41
    1,1-dichloroethane 382.48
    2-methyl-1-pentanol 63.15
    methyl formate 68.32
    2-methyl-1-butanol 54.88
    n-decane 12.92
    butyronitrile 100.72
    3,7-dimethyl-1-octanol 56.38
    1-chlorooctane 71.49
    1-chlorotetradecane 21.4
    n-nonane 12.15
    undecane 8.0
    tert-butylcyclohexane 18.99
    cyclooctane 16.71
    cyclopentanol 113.09
    tetrahydropyran 302.18
    tert-amyl methyl ether 121.42
    2,5,8-trioxanonane 244.83
    1-hexene 49.61
    2-isopropoxyethanol 87.48
    2,2,2-trifluoroethanol 59.66
    methyl butyrate 273.74

    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