2,2-Dimethyl-4-phenylbutanoic acid

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  • Identifiers

    CAS number
    4374-44-1

    Molecular formula
    C12H16O2

    SMILES
    CC(C)(CCC1=CC=CC=C1)C(=O)O

  • Odor profile

    Fragrance
    Floral 77.46%
    Sweet 47.05%
    Honey 44.31%
    Balsamic 37.24%
    Rose 35.26%
    Powdery 33.07%
    Lily 33.04%
    Dry 30.51%
    Waxy 30.28%
    Woody 29.67%

     

    Flavor
    Floral 56.97%
    Green 51.12%
    Fruity 40.02%
    Sweet 39.14%
    Tropical 32.9%
    Rose 32.75%
    Waxy 30.25%
    Honey 27.33%
    Herbal 27.21%
    Leaf 26.99%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.66 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Flash point

    • 146.51 ˚C est.

  • Synonyms

    • 2,2-dimethyl-4-phenylbutanoic acid
    • 4374-44-1
    • SCHEMBL173883
    • DTXSID40499611
    • GMOZKMQQJYBLTL-UHFFFAOYSA-N
    • 2,2-dimethyl-4-phenylbutanoicacid
    • 2,2-dimethyl-4-phenyl-butyric acid
    • MFCD16303498
    • 2,2-dimethyl-4-phenyl-butanoic acid
    • AKOS014320377
    • CS-0358929
    • F52131
    • F2147-6421

  • Applications

    2,2-Dimethyl-4-phenylbutanoic acid (CAS 4374-44-1) is primarily used as an intermediate in organic synthesis, enabling conversion to esters, amides, and other carboxyl-containing derivatives for the development of pharmaceuticals and specialty chemicals. It also functions as a building block to modify polymer and plastic backbones, for example by reacting the carboxyl group with diols or diamines to form polyesters or polyamides, introducing a bulky phenyl and tert-butyl motif that can influence material properties. In coatings and inks, the acid can serve as a precursor to resin modifiers and crosslinkable intermediates. Additionally, it may be evaluated as a fragrance intermediate, providing a synthetic route to aromatic scaffolds, and may have potential applications in other industrial formulations subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 673.04
    methanol 724.67
    isopropanol 464.05
    water 1.67
    ethyl acetate 1057.03
    n-propanol 452.65
    acetone 411.82
    n-butanol 390.5
    acetonitrile 418.78
    DMF 749.06
    toluene 128.33
    isobutanol 281.29
    1,4-dioxane 832.54
    methyl acetate 761.47
    THF 599.16
    2-butanone 662.27
    n-pentanol 308.31
    sec-butanol 429.83
    n-hexane 23.74
    ethylene glycol 99.76
    NMP 310.2
    cyclohexane 13.02
    DMSO 327.95
    n-butyl acetate 411.94
    n-octanol 113.9
    chloroform 560.38
    n-propyl acetate 499.15
    acetic acid 377.48
    dichloromethane 434.8
    cyclohexanone 427.32
    propylene glycol 179.2
    isopropyl acetate 560.55
    DMAc 905.61
    2-ethoxyethanol 643.87
    isopentanol 375.79
    n-heptane 9.77
    ethyl formate 333.43
    1,2-dichloroethane 343.54
    n-hexanol 325.4
    2-methoxyethanol 830.34
    isobutyl acetate 291.88
    tetrachloromethane 54.54
    n-pentyl acetate 186.13
    transcutol 1626.7
    n-heptanol 158.65
    ethylbenzene 129.27
    MIBK 349.1
    2-propoxyethanol 574.46
    tert-butanol 683.4
    MTBE 718.83
    2-butoxyethanol 317.16
    propionic acid 422.75
    o-xylene 115.89
    formic acid 218.05
    diethyl ether 628.63
    m-xylene 119.25
    p-xylene 152.97
    chlorobenzene 152.9
    dimethyl carbonate 208.21
    n-octane 6.32
    formamide 559.39
    cyclopentanone 444.79
    2-pentanone 529.72
    anisole 385.8
    cyclopentyl methyl ether 302.7
    gamma-butyrolactone 578.04
    1-methoxy-2-propanol 672.26
    pyridine 385.19
    3-pentanone 408.3
    furfural 445.94
    n-dodecane 4.94
    diethylene glycol 394.59
    diisopropyl ether 167.13
    tert-amyl alcohol 631.36
    acetylacetone 519.97
    n-hexadecane 5.52
    acetophenone 318.3
    methyl propionate 639.46
    isopentyl acetate 391.34
    trichloroethylene 669.77
    n-nonanol 104.54
    cyclohexanol 192.16
    benzyl alcohol 252.57
    2-ethylhexanol 183.55
    isooctanol 142.24
    dipropyl ether 176.7
    1,2-dichlorobenzene 164.14
    ethyl lactate 206.02
    propylene carbonate 384.75
    n-methylformamide 501.71
    2-pentanol 349.08
    n-pentane 14.4
    1-propoxy-2-propanol 422.8
    1-methoxy-2-propyl acetate 488.28
    2-(2-methoxypropoxy) propanol 314.77
    mesitylene 79.35
    ε-caprolactone 451.06
    p-cymene 61.04
    epichlorohydrin 606.83
    1,1,1-trichloroethane 266.89
    2-aminoethanol 292.83
    morpholine-4-carbaldehyde 639.19
    sulfolane 369.47
    2,2,4-trimethylpentane 22.27
    2-methyltetrahydrofuran 499.21
    n-hexyl acetate 244.8
    isooctane 18.85
    2-(2-butoxyethoxy)ethanol 445.18
    sec-butyl acetate 397.04
    tert-butyl acetate 543.32
    decalin 21.05
    glycerin 219.58
    diglyme 751.16
    acrylic acid 276.86
    isopropyl myristate 96.6
    n-butyric acid 555.09
    acetyl acetate 346.44
    di(2-ethylhexyl) phthalate 89.22
    ethyl propionate 432.19
    nitromethane 797.63
    1,2-diethoxyethane 463.43
    benzonitrile 202.8
    trioctyl phosphate 64.82
    1-bromopropane 164.78
    gamma-valerolactone 706.4
    n-decanol 79.08
    triethyl phosphate 110.82
    4-methyl-2-pentanol 238.18
    propionitrile 334.4
    vinylene carbonate 337.03
    1,1,2-trichlorotrifluoroethane 392.11
    DMS 232.23
    cumene 96.5
    2-octanol 96.77
    2-hexanone 399.25
    octyl acetate 119.11
    limonene 82.16
    1,2-dimethoxyethane 813.82
    ethyl orthosilicate 118.68
    tributyl phosphate 90.62
    diacetone alcohol 557.98
    N,N-dimethylaniline 238.11
    acrylonitrile 383.44
    aniline 209.48
    1,3-propanediol 406.29
    bromobenzene 141.52
    dibromomethane 242.27
    1,1,2,2-tetrachloroethane 603.95
    2-methyl-cyclohexyl acetate 217.86
    tetrabutyl urea 102.36
    diisobutyl methanol 113.27
    2-phenylethanol 248.24
    styrene 138.14
    dioctyl adipate 134.56
    dimethyl sulfate 240.95
    ethyl butyrate 315.33
    methyl lactate 245.17
    butyl lactate 171.55
    diethyl carbonate 189.16
    propanediol butyl ether 260.06
    triethyl orthoformate 182.61
    p-tert-butyltoluene 63.92
    methyl 4-tert-butylbenzoate 224.5
    morpholine 922.4
    tert-butylamine 384.91
    n-dodecanol 57.77
    dimethoxymethane 548.47
    ethylene carbonate 282.83
    cyrene 252.5
    2-ethoxyethyl acetate 325.05
    2-ethylhexyl acetate 262.13
    1,2,4-trichlorobenzene 192.27
    4-methylpyridine 389.32
    dibutyl ether 137.26
    2,6-dimethyl-4-heptanol 113.27
    DEF 608.69
    dimethyl isosorbide 445.86
    tetrachloroethylene 346.14
    eugenol 227.06
    triacetin 254.13
    span 80 226.32
    1,4-butanediol 169.76
    1,1-dichloroethane 354.02
    2-methyl-1-pentanol 340.43
    methyl formate 285.72
    2-methyl-1-butanol 326.41
    n-decane 8.58
    butyronitrile 302.54
    3,7-dimethyl-1-octanol 145.51
    1-chlorooctane 54.83
    1-chlorotetradecane 19.81
    n-nonane 7.6
    undecane 6.23
    tert-butylcyclohexane 29.19
    cyclooctane 7.01
    cyclopentanol 175.47
    tetrahydropyran 541.6
    tert-amyl methyl ether 499.12
    2,5,8-trioxanonane 479.49
    1-hexene 139.31
    2-isopropoxyethanol 500.23
    2,2,2-trifluoroethanol 155.28
    methyl butyrate 515.26

    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