1-Octyl 6-(phenylmethyl) hexanedioate

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  • Identifiers

    CAS number
    3089-55-2

    Molecular formula
    C21H32O4

    SMILES
    CCCCCCCCOC(=O)CCCCC(=O)OCC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 63.98%
    Oily 47.48%
    Winey 44.62%
    Fatty 44.6%
    Sweet 37.6%
    Peach 34.99%
    Floral 31.0%
    Herbal 30.25%
    Waxy 29.14%
    Buttery 27.6%

     

    Flavor
    Fruity 79.55%
    Waxy 61.54%
    Green 58.75%
    Sweet 48.57%
    Wine 45.44%
    Pineapple 43.19%
    Apple 41.79%
    Tropical 41.23%
    Oily 40.98%
    Pear 38.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    7.36 (neutral)

    Molecular weight
    348.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    406°C

    Flash point

    • 193.57 ˚C est.

  • Synonyms

    • Benzyl octyl adipate
    • 3089-55-2
    • Hexanedioic acid, octyl phenylmethyl ester
    • MR5CLK3Y44
    • ADIMOLL BO
    • DTXSID20184896
    • RefChem:1056144
    • DTXCID60107387
    • 1-Octyl 6-(phenylmethyl) hexanedioate
    • 221-431-2
    • Hexanedioic acid, 1-octyl 6-(phenylmethyl) ester
    • 6-O-benzyl 1-O-octyl hexanedioate
    • MFCD00048940
    • C21H32O4
    • UNII-MR5CLK3Y44
    • benzyloctyladipat
    • benzyloctyladipate
    • O6-benzyl O1-octyl hexanedioate
    • EINECS 221-431-2
    • benzyl octyl hexanedioate
    • SCHEMBL772826
    • Adipic acid, benzyl octyl ester
    • AKOS015995024
    • DS-18487
    • 1-O-octyl 6-O-(phenylmethyl) hexanedioate
    • DB-253899
    • CS-0152151
    • NS00015711
    • S10637
    • Q27284187
    • 3089-55-2

  • Applications

    1-Octyl 6-(phenylmethyl) hexanedioate (CAS 3089-55-2) is primarily used as a plasticizer for polymers such as PVC and other plastics, improving flexibility and processability of films, coatings and formulations; it can also serve as a plasticizer or processing aid in coatings and inks to adjust flow and gloss; in industrial manufacturing it is used as a processing additive or plasticizer for adhesives, sealants and plastic systems; in cosmetics and personal care it may be used as a solvent or plasticizer in various formulations; and it may appear in cleaning formulations or household products as a solvent or plasticizer, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 112.84
    methanol 172.69
    isopropanol 73.8
    water 0.14
    ethyl acetate 206.31
    n-propanol 97.88
    acetone 399.17
    n-butanol 87.0
    acetonitrile 193.03
    DMF 348.58
    toluene 91.19
    isobutanol 68.51
    1,4-dioxane 283.34
    methyl acetate 196.18
    THF 506.37
    2-butanone 298.97
    n-pentanol 93.37
    sec-butanol 85.49
    n-hexane 4.63
    ethylene glycol 8.38
    NMP 351.58
    cyclohexane 18.42
    DMSO 685.92
    n-butyl acetate 139.46
    n-octanol 37.8
    chloroform 791.74
    n-propyl acetate 191.92
    acetic acid 219.3
    dichloromethane 1013.58
    cyclohexanone 525.98
    propylene glycol 19.06
    isopropyl acetate 139.45
    DMAc 645.68
    2-ethoxyethanol 189.54
    isopentanol 84.55
    n-heptane 3.06
    ethyl formate 140.71
    1,2-dichloroethane 646.71
    n-hexanol 52.94
    2-methoxyethanol 176.22
    isobutyl acetate 107.39
    tetrachloromethane 73.09
    n-pentyl acetate 137.37
    transcutol 558.75
    n-heptanol 40.71
    ethylbenzene 57.02
    MIBK 148.61
    2-propoxyethanol 136.44
    tert-butanol 93.13
    MTBE 111.55
    2-butoxyethanol 126.18
    propionic acid 118.07
    o-xylene 62.24
    formic acid 55.27
    diethyl ether 105.17
    m-xylene 50.39
    p-xylene 84.06
    chlorobenzene 194.19
    dimethyl carbonate 63.63
    n-octane 2.97
    formamide 118.35
    cyclopentanone 448.85
    2-pentanone 213.34
    anisole 139.93
    cyclopentyl methyl ether 140.33
    gamma-butyrolactone 408.41
    1-methoxy-2-propanol 124.76
    pyridine 351.37
    3-pentanone 169.31
    furfural 366.24
    n-dodecane 2.88
    diethylene glycol 70.81
    diisopropyl ether 26.96
    tert-amyl alcohol 98.98
    acetylacetone 306.91
    n-hexadecane 3.39
    acetophenone 180.13
    methyl propionate 138.09
    isopentyl acetate 135.43
    trichloroethylene 983.19
    n-nonanol 37.86
    cyclohexanol 107.77
    benzyl alcohol 109.62
    2-ethylhexanol 40.41
    isooctanol 39.33
    dipropyl ether 49.74
    1,2-dichlorobenzene 205.48
    ethyl lactate 68.07
    propylene carbonate 211.49
    n-methylformamide 154.51
    2-pentanol 50.24
    n-pentane 3.01
    1-propoxy-2-propanol 95.46
    1-methoxy-2-propyl acetate 141.97
    2-(2-methoxypropoxy) propanol 117.25
    mesitylene 30.56
    ε-caprolactone 356.2
    p-cymene 29.32
    epichlorohydrin 604.0
    1,1,1-trichloroethane 390.06
    2-aminoethanol 33.7
    morpholine-4-carbaldehyde 294.5
    sulfolane 522.44
    2,2,4-trimethylpentane 5.0
    2-methyltetrahydrofuran 274.47
    n-hexyl acetate 137.02
    isooctane 2.56
    2-(2-butoxyethoxy)ethanol 164.35
    sec-butyl acetate 116.19
    tert-butyl acetate 161.03
    decalin 10.94
    glycerin 30.36
    diglyme 410.0
    acrylic acid 97.06
    isopropyl myristate 47.16
    n-butyric acid 199.83
    acetyl acetate 151.97
    di(2-ethylhexyl) phthalate 55.61
    ethyl propionate 136.78
    nitromethane 489.55
    1,2-diethoxyethane 177.12
    benzonitrile 153.6
    trioctyl phosphate 34.86
    1-bromopropane 223.35
    gamma-valerolactone 603.79
    n-decanol 26.13
    triethyl phosphate 66.89
    4-methyl-2-pentanol 35.68
    propionitrile 133.97
    vinylene carbonate 206.58
    1,1,2-trichlorotrifluoroethane 315.64
    DMS 109.52
    cumene 37.67
    2-octanol 30.44
    2-hexanone 202.7
    octyl acetate 62.53
    limonene 41.6
    1,2-dimethoxyethane 379.56
    ethyl orthosilicate 63.79
    tributyl phosphate 49.72
    diacetone alcohol 160.98
    N,N-dimethylaniline 90.09
    acrylonitrile 162.4
    aniline 103.94
    1,3-propanediol 69.46
    bromobenzene 204.26
    dibromomethane 543.24
    1,1,2,2-tetrachloroethane 768.71
    2-methyl-cyclohexyl acetate 99.41
    tetrabutyl urea 76.36
    diisobutyl methanol 27.79
    2-phenylethanol 86.76
    styrene 81.74
    dioctyl adipate 89.66
    dimethyl sulfate 134.77
    ethyl butyrate 114.95
    methyl lactate 62.07
    butyl lactate 97.9
    diethyl carbonate 81.41
    propanediol butyl ether 89.66
    triethyl orthoformate 83.97
    p-tert-butyltoluene 25.44
    methyl 4-tert-butylbenzoate 134.94
    morpholine 333.25
    tert-butylamine 46.67
    n-dodecanol 18.97
    dimethoxymethane 194.87
    ethylene carbonate 181.92
    cyrene 132.73
    2-ethoxyethyl acetate 199.18
    2-ethylhexyl acetate 102.21
    1,2,4-trichlorobenzene 215.9
    4-methylpyridine 294.63
    dibutyl ether 72.31
    2,6-dimethyl-4-heptanol 27.79
    DEF 237.38
    dimethyl isosorbide 215.13
    tetrachloroethylene 467.25
    eugenol 122.99
    triacetin 165.9
    span 80 97.91
    1,4-butanediol 41.16
    1,1-dichloroethane 440.57
    2-methyl-1-pentanol 90.63
    methyl formate 115.54
    2-methyl-1-butanol 81.14
    n-decane 5.3
    butyronitrile 148.65
    3,7-dimethyl-1-octanol 41.58
    1-chlorooctane 33.71
    1-chlorotetradecane 12.59
    n-nonane 4.49
    undecane 3.73
    tert-butylcyclohexane 7.59
    cyclooctane 3.58
    cyclopentanol 103.73
    tetrahydropyran 301.74
    tert-amyl methyl ether 86.11
    2,5,8-trioxanonane 231.33
    1-hexene 35.58
    2-isopropoxyethanol 124.55
    2,2,2-trifluoroethanol 80.91
    methyl butyrate 222.81

    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