Phenylbutyric acid

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  • Identifiers

    CAS number
    1821-12-1

    Molecular formula
    C10H12O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 84.39%
    Sweet 82.07%
    Honey 77.77%
    Rose 61.87%
    Balsamic 53.69%
    Waxy 48.07%
    Powdery 41.96%
    Fatty 39.22%
    Chocolate 35.62%
    Animal 33.01%

     

    Flavor
    Sweet 80.77%
    Waxy 59.66%
    Honey 52.37%
    Floral 48.99%
    Fatty 47.92%
    Rose 44.18%
    Sour 38.1%
    Balsam 37.16%
    Cinnamon 33.33%
    Green 28.76%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.71 (neutral)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 47 - 49 °C

    Boiling point

    • 290.00 °C. @ 760.00 mm Hg

    Flash point

    • 156.04 ˚C est.

    Solubility expt.

    • 18 mg/mL

  • Synonyms

    • 4-PHENYLBUTYRIC ACID
    • 4-Phenylbutanoic acid
    • 1821-12-1
    • Benzenebutanoic acid
    • Benzenebutyric acid
    • Phenylbutyrate
    • Phenylbutyric acid
    • gamma-Phenylbutyric acid
    • omega-Phenylbutanoic acid
    • Butyric acid, 4-phenyl-
    • 4-PHENYL-BUTANOIC ACID
    • 1-Phenylbutyric acid
    • 4-Phenyl-n-butyric acid
    • GAMMA-PHENYL-BUTYRIC ACID
    • omega-phenylbutyric acid
    • CHEBI:41500
    • gamma-Phenyl-n-butyric acid
    • 4-Phenyl-butyric acid
    • 4-PHENYLBUTYRIC-2,2,3,3-D4 ACID
    • NSC 295
    • PHENYLBUTANOIC ACID
    • UNII-7WY7YBI87E
    • .gamma.-Phenylbutyric acid
    • 461391-24-2
    • EINECS 217-341-8
    • 7WY7YBI87E
    • MFCD00004403
    • AI3-12065
    • NSC-295
    • .omega.-Phenylbutanoic acid
    • MLS000069408
    • PBA
    • 4-Phenylbutyric acid (4-PBA)
    • DTXSID2037631
    • EC 217-341-8
    • SMR000059104
    • 4-Phenyl butyric acid
    • gamma-Phenylbutanoic acid
    • NCGC00018113-03
    • HDInhib_000004
    • Benzenebutyrate
    • Benzenebutanoate
    • g-Phenylbutyrate
    • g-Phenylbutanoate
    • w-Phenylbutanoate
    • g-phenyl-Butyrate
    • 4-phenyl-Butyrate
    • 2-methyl-1-phenyl-propan-2-amine
    • gamma-Phenylbutyrate
    • g-Phenylbutyric acid
    • gamma-Phenylbutanoate
    • omega-Phenylbutanoate
    • 4-Phenyl-n-butyrate
    • g-Phenylbutanoic acid
    • gamma-phenyl-Butyrate
    • w-Phenylbutanoic acid
    • 4-Phenylbutyric acid sodium 100 microg/mL in Acetonitrile:Water
    • g-phenyl-Butyric acid
    • Spectrum_001331
    • 2ay7
    • 3tz2
    • Opera_ID_387
    • SpecPlus_000814
    • Spectrum2_001798
    • Spectrum3_000782
    • Spectrum4_000092
    • Spectrum5_001003
    • 4-PBA;Benzenebutyric acid
    • bmse000701
    • Epitope ID:167707
    • SCHEMBL1716
    • CHEMBL1469
    • 3-phenylpropylcarboxylic acid
    • 4-Phenylbutyric acid, 99%
    • BSPBio_002484
    • KBioGR_000384
    • KBioSS_001811
    • MLS001076482
    • DivK1c_006910
    • SPBio_001755
    • .gamma.-Phenyl-n-butyric acid
    • GTPL8480
    • NSC295
    • DTXCID0017631
    • KBio1_001854
    • KBio2_001811
    • KBio2_004379
    • KBio2_006947
    • KBio3_001704
    • OBKXEAXTFZPCHS-UHFFFAOYSA-
    • HMS2234G14
    • HMS3259M07
    • BCP10715
    • CS-D1686
    • HY-A0281
    • STR05306
    • BDBM50480960
    • CCG-39733
    • CX1106
    • s3592
    • STL164372
    • AKOS000154540
    • AC-3254
    • DB06819
    • FP26946
    • NC00469
    • PS-4322
    • NCGC00018113-01
    • NCGC00018113-02
    • NCGC00018113-04
    • NCGC00018113-18
    • DA-60378
    • NCI60_002455
    • NCI60_020145
    • SY004771
    • NS00008326
    • P0643
    • EN300-35719
    • C21793
    • BRD-K67102207-001-02-6
    • BRD-K67102207-236-01-0
    • BRD-K67102207-236-06-9
    • BRD-K67102207-236-07-7
    • BRD-K67102207-236-08-5
    • Q27088364
    • F2190-0002
    • Z234895119
    • Benzenebutanoic acid;4-Phenyl-n-butyric acid;gamma-Phenylbutanoic acid

  • Applications

    Phenylbutyric acid (CAS 1821-12-1) is mainly used as an organic synthesis intermediate. It serves as a building block for the preparation of esters, amides, and other derivatives in pharmaceutical and agrochemical development. In the fragrance and flavor sector it is evaluated as a precursor to aroma compounds and other specialty fragrance ingredients. In polymer and materials chemistry it can be converted to esters or acid chlorides used to make specialty monomers or crosslinking agents for coatings, inks, and adhesives. It also appears in R&D workflows as a versatile reagent for organic synthesis, with usage governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 138.29
    methanol 352.05
    isopropanol 50.47
    water 3.07
    ethyl acetate 115.91
    n-propanol 89.02
    acetone 166.42
    n-butanol 73.13
    acetonitrile 26.4
    DMF 446.52
    toluene 18.22
    isobutanol 69.5
    1,4-dioxane 98.23
    methyl acetate 73.52
    THF 267.13
    2-butanone 106.26
    n-pentanol 92.19
    sec-butanol 58.43
    n-hexane 3.84
    ethylene glycol 136.25
    NMP 624.53
    cyclohexane 0.93
    DMSO 1051.77
    n-butyl acetate 145.15
    n-octanol 31.14
    chloroform 24.59
    n-propyl acetate 118.53
    acetic acid 238.37
    dichloromethane 28.61
    cyclohexanone 187.42
    propylene glycol 126.4
    isopropyl acetate 103.49
    DMAc 525.41
    2-ethoxyethanol 296.4
    isopentanol 109.24
    n-heptane 1.97
    ethyl formate 58.09
    1,2-dichloroethane 50.4
    n-hexanol 105.48
    2-methoxyethanol 383.11
    isobutyl acetate 79.41
    tetrachloromethane 7.65
    n-pentyl acetate 55.33
    transcutol 1707.59
    n-heptanol 42.86
    ethylbenzene 18.4
    MIBK 124.46
    2-propoxyethanol 277.94
    tert-butanol 146.82
    MTBE 89.39
    2-butoxyethanol 132.55
    propionic acid 189.75
    o-xylene 25.41
    formic acid 202.53
    diethyl ether 34.26
    m-xylene 28.04
    p-xylene 22.35
    chlorobenzene 27.7
    dimethyl carbonate 90.97
    n-octane 0.71
    formamide 369.84
    cyclopentanone 340.4
    2-pentanone 131.9
    anisole 100.91
    cyclopentyl methyl ether 156.47
    gamma-butyrolactone 438.63
    1-methoxy-2-propanol 287.38
    pyridine 69.21
    3-pentanone 87.76
    furfural 279.45
    n-dodecane 0.8
    diethylene glycol 299.06
    diisopropyl ether 30.66
    tert-amyl alcohol 149.27
    acetylacetone 248.73
    n-hexadecane 0.94
    acetophenone 107.83
    methyl propionate 144.25
    isopentyl acetate 137.56
    trichloroethylene 111.83
    n-nonanol 28.74
    cyclohexanol 67.67
    benzyl alcohol 91.24
    2-ethylhexanol 64.05
    isooctanol 38.3
    dipropyl ether 52.55
    1,2-dichlorobenzene 43.72
    ethyl lactate 87.87
    propylene carbonate 189.71
    n-methylformamide 267.33
    2-pentanol 55.59
    n-pentane 1.07
    1-propoxy-2-propanol 198.35
    1-methoxy-2-propyl acetate 214.65
    2-(2-methoxypropoxy) propanol 208.07
    mesitylene 19.74
    ε-caprolactone 203.27
    p-cymene 17.14
    epichlorohydrin 312.68
    1,1,1-trichloroethane 30.99
    2-aminoethanol 212.35
    morpholine-4-carbaldehyde 455.23
    sulfolane 838.48
    2,2,4-trimethylpentane 3.52
    2-methyltetrahydrofuran 190.5
    n-hexyl acetate 89.55
    isooctane 3.1
    2-(2-butoxyethoxy)ethanol 322.26
    sec-butyl acetate 85.61
    tert-butyl acetate 169.7
    decalin 3.78
    glycerin 256.67
    diglyme 498.25
    acrylic acid 177.1
    isopropyl myristate 33.75
    n-butyric acid 182.56
    acetyl acetate 79.03
    di(2-ethylhexyl) phthalate 48.72
    ethyl propionate 106.12
    nitromethane 385.91
    1,2-diethoxyethane 187.29
    benzonitrile 58.9
    trioctyl phosphate 31.85
    1-bromopropane 12.12
    gamma-valerolactone 447.87
    n-decanol 22.48
    triethyl phosphate 52.96
    4-methyl-2-pentanol 59.89
    propionitrile 28.72
    vinylene carbonate 127.93
    1,1,2-trichlorotrifluoroethane 310.64
    DMS 119.46
    cumene 19.69
    2-octanol 21.97
    2-hexanone 133.44
    octyl acetate 45.7
    limonene 25.46
    1,2-dimethoxyethane 283.14
    ethyl orthosilicate 51.76
    tributyl phosphate 48.31
    diacetone alcohol 286.91
    N,N-dimethylaniline 78.11
    acrylonitrile 55.44
    aniline 62.94
    1,3-propanediol 188.82
    bromobenzene 21.55
    dibromomethane 14.64
    1,1,2,2-tetrachloroethane 103.25
    2-methyl-cyclohexyl acetate 89.22
    tetrabutyl urea 65.46
    diisobutyl methanol 36.87
    2-phenylethanol 92.88
    styrene 20.2
    dioctyl adipate 71.59
    dimethyl sulfate 251.29
    ethyl butyrate 94.44
    methyl lactate 144.06
    butyl lactate 91.57
    diethyl carbonate 62.41
    propanediol butyl ether 191.23
    triethyl orthoformate 73.22
    p-tert-butyltoluene 17.31
    methyl 4-tert-butylbenzoate 109.13
    morpholine 168.17
    tert-butylamine 59.45
    n-dodecanol 16.44
    dimethoxymethane 224.08
    ethylene carbonate 102.41
    cyrene 172.55
    2-ethoxyethyl acetate 128.72
    2-ethylhexyl acetate 95.67
    1,2,4-trichlorobenzene 67.09
    4-methylpyridine 81.79
    dibutyl ether 35.56
    2,6-dimethyl-4-heptanol 36.87
    DEF 223.3
    dimethyl isosorbide 295.85
    tetrachloroethylene 76.77
    eugenol 122.9
    triacetin 139.69
    span 80 142.76
    1,4-butanediol 105.16
    1,1-dichloroethane 21.11
    2-methyl-1-pentanol 121.66
    methyl formate 136.98
    2-methyl-1-butanol 102.68
    n-decane 1.27
    butyronitrile 30.93
    3,7-dimethyl-1-octanol 46.92
    1-chlorooctane 10.15
    1-chlorotetradecane 4.16
    n-nonane 1.06
    undecane 0.98
    tert-butylcyclohexane 5.89
    cyclooctane 0.72
    cyclopentanol 92.2
    tetrahydropyran 54.56
    tert-amyl methyl ether 99.66
    2,5,8-trioxanonane 344.81
    1-hexene 19.97
    2-isopropoxyethanol 223.78
    2,2,2-trifluoroethanol 94.19
    methyl butyrate 134.52

    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