1-Butyl 6-(phenylmethyl) hexanedioate

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  • Identifiers

    CAS number
    4121-13-5

    Molecular formula
    C17H24O4

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 77.61%
    Winey 45.58%
    Sweet 39.4%
    Fatty 38.51%
    Oily 36.55%
    Caramellic 28.65%
    Floral 28.44%
    Peach 27.06%
    Buttery 26.21%
    Pineapple 25.41%

     

    Flavor
    Fruity 84.14%
    Pineapple 57.29%
    Sweet 48.16%
    Apple 46.3%
    Wine 43.52%
    Berry 42.79%
    Fruit 39.59%
    Apricot 38.45%
    Grape 38.43%
    Tropical 38.1%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.21 (neutral)

    Molecular weight
    292.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    351°C

    Flash point

    • 173.52 ˚C est.

  • Synonyms

    • ADIPIC ACID, BENZYL BUTYL ESTER
    • 4121-13-5
    • DTXSID00194130
    • RefChem:1055159
    • DTXCID10116621
    • 1-Butyl 6-(phenylmethyl) hexanedioate
    • 223-915-9
    • Benzyl butyl adipate
    • Adimoll BB
    • Butyl benzyladipinate
    • EINECS 223-915-9
    • BRN 1996660
    • Hexanedioic acid, butyl phenylmethyl ester
    • benzylbutyladipat
    • Benzyl butyl hexanedioate
    • SCHEMBL659043
    • VRFMFQHSDWKYDM-UHFFFAOYSA-N
    • NS00030936
    • 4121-13-5

  • Applications

    1-Butyl 6-(phenylmethyl) hexanedioate (CAS 4121-13-5) is an adipate diester commonly used as a plasticizer for polymers and coatings, improving flexibility and processability of PVC and other resins. It also serves as a solvent or processing aid in coatings, inks, and adhesives formulations, helping adjust viscosity and support film formation. As a member of adipate esters, it may be considered as a softening agent or solvent in cosmetics and personal care within permitted use scopes. It can function as a chemical synthesis intermediate, enabling the production of other esters or specialty chemicals. In cleaning formulations, it may act as a co-solvent to improve solubility of hydrophobic components. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 171.83
    methanol 273.86
    isopropanol 97.11
    water 0.21
    ethyl acetate 172.95
    n-propanol 118.23
    acetone 371.8
    n-butanol 101.85
    acetonitrile 245.15
    DMF 312.96
    toluene 83.93
    isobutanol 75.74
    1,4-dioxane 323.3
    methyl acetate 183.82
    THF 391.52
    2-butanone 244.04
    n-pentanol 118.82
    sec-butanol 99.0
    n-hexane 4.46
    ethylene glycol 14.35
    NMP 225.79
    cyclohexane 13.53
    DMSO 583.25
    n-butyl acetate 125.26
    n-octanol 43.06
    chloroform 773.17
    n-propyl acetate 156.27
    acetic acid 294.19
    dichloromethane 880.8
    cyclohexanone 366.25
    propylene glycol 27.67
    isopropyl acetate 102.57
    DMAc 483.24
    2-ethoxyethanol 217.2
    isopentanol 93.84
    n-heptane 2.65
    ethyl formate 138.35
    1,2-dichloroethane 535.06
    n-hexanol 69.26
    2-methoxyethanol 218.32
    isobutyl acetate 93.22
    tetrachloromethane 46.6
    n-pentyl acetate 87.89
    transcutol 495.55
    n-heptanol 41.08
    ethylbenzene 61.05
    MIBK 105.89
    2-propoxyethanol 142.34
    tert-butanol 117.45
    MTBE 95.49
    2-butoxyethanol 110.93
    propionic acid 122.9
    o-xylene 56.39
    formic acid 75.47
    diethyl ether 98.7
    m-xylene 45.21
    p-xylene 86.2
    chlorobenzene 176.66
    dimethyl carbonate 58.98
    n-octane 2.9
    formamide 134.95
    cyclopentanone 310.01
    2-pentanone 156.52
    anisole 141.24
    cyclopentyl methyl ether 99.3
    gamma-butyrolactone 317.06
    1-methoxy-2-propanol 131.02
    pyridine 334.78
    3-pentanone 120.49
    furfural 327.33
    n-dodecane 3.66
    diethylene glycol 98.34
    diisopropyl ether 21.73
    tert-amyl alcohol 109.04
    acetylacetone 229.0
    n-hexadecane 4.2
    acetophenone 168.02
    methyl propionate 111.5
    isopentyl acetate 112.18
    trichloroethylene 819.72
    n-nonanol 41.91
    cyclohexanol 99.13
    benzyl alcohol 125.28
    2-ethylhexanol 43.61
    isooctanol 37.89
    dipropyl ether 42.59
    1,2-dichlorobenzene 173.85
    ethyl lactate 67.33
    propylene carbonate 183.01
    n-methylformamide 155.24
    2-pentanol 52.19
    n-pentane 2.51
    1-propoxy-2-propanol 90.93
    1-methoxy-2-propyl acetate 113.6
    2-(2-methoxypropoxy) propanol 115.99
    mesitylene 28.4
    ε-caprolactone 245.8
    p-cymene 28.19
    epichlorohydrin 467.02
    1,1,1-trichloroethane 282.34
    2-aminoethanol 49.31
    morpholine-4-carbaldehyde 254.98
    sulfolane 350.23
    2,2,4-trimethylpentane 4.35
    2-methyltetrahydrofuran 206.71
    n-hexyl acetate 111.4
    isooctane 2.49
    2-(2-butoxyethoxy)ethanol 161.38
    sec-butyl acetate 93.62
    tert-butyl acetate 113.02
    decalin 10.1
    glycerin 43.74
    diglyme 350.51
    acrylic acid 105.49
    isopropyl myristate 44.1
    n-butyric acid 186.89
    acetyl acetate 136.93
    di(2-ethylhexyl) phthalate 55.95
    ethyl propionate 112.63
    nitromethane 473.84
    1,2-diethoxyethane 154.83
    benzonitrile 159.06
    trioctyl phosphate 35.15
    1-bromopropane 186.06
    gamma-valerolactone 409.83
    n-decanol 31.14
    triethyl phosphate 57.25
    4-methyl-2-pentanol 36.28
    propionitrile 147.4
    vinylene carbonate 190.59
    1,1,2-trichlorotrifluoroethane 251.63
    DMS 95.46
    cumene 40.48
    2-octanol 30.82
    2-hexanone 164.53
    octyl acetate 57.46
    limonene 36.42
    1,2-dimethoxyethane 384.21
    ethyl orthosilicate 52.33
    tributyl phosphate 48.33
    diacetone alcohol 133.68
    N,N-dimethylaniline 91.17
    acrylonitrile 192.58
    aniline 99.88
    1,3-propanediol 95.11
    bromobenzene 186.17
    dibromomethane 501.38
    1,1,2,2-tetrachloroethane 618.4
    2-methyl-cyclohexyl acetate 85.22
    tetrabutyl urea 68.16
    diisobutyl methanol 28.75
    2-phenylethanol 91.99
    styrene 89.85
    dioctyl adipate 78.39
    dimethyl sulfate 107.4
    ethyl butyrate 97.26
    methyl lactate 56.34
    butyl lactate 79.58
    diethyl carbonate 74.61
    propanediol butyl ether 95.16
    triethyl orthoformate 68.6
    p-tert-butyltoluene 24.21
    methyl 4-tert-butylbenzoate 117.65
    morpholine 334.88
    tert-butylamine 56.21
    n-dodecanol 23.81
    dimethoxymethane 178.57
    ethylene carbonate 160.18
    cyrene 123.99
    2-ethoxyethyl acetate 134.9
    2-ethylhexyl acetate 85.2
    1,2,4-trichlorobenzene 182.95
    4-methylpyridine 256.28
    dibutyl ether 64.26
    2,6-dimethyl-4-heptanol 28.75
    DEF 174.76
    dimethyl isosorbide 185.49
    tetrachloroethylene 366.85
    eugenol 118.1
    triacetin 130.01
    span 80 96.91
    1,4-butanediol 56.49
    1,1-dichloroethane 370.37
    2-methyl-1-pentanol 102.49
    methyl formate 124.88
    2-methyl-1-butanol 82.68
    n-decane 5.96
    butyronitrile 148.61
    3,7-dimethyl-1-octanol 45.03
    1-chlorooctane 32.64
    1-chlorotetradecane 14.07
    n-nonane 4.93
    undecane 4.48
    tert-butylcyclohexane 7.41
    cyclooctane 2.89
    cyclopentanol 95.96
    tetrahydropyran 264.08
    tert-amyl methyl ether 71.87
    2,5,8-trioxanonane 231.32
    1-hexene 39.05
    2-isopropoxyethanol 135.44
    2,2,2-trifluoroethanol 78.38
    methyl butyrate 181.08

    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