2-Phenylbutyric Acid

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  • Identifiers

    CAS number
    90-27-7

    Molecular formula
    C10H12O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 79.01%
    Floral 76.05%
    Honey 65.34%
    Fruity 55.5%
    Balsamic 51.71%
    Rose 44.97%
    Powdery 36.94%
    Spicy 35.83%
    Chocolate 33.59%
    Cocoa 31.69%

     

    Flavor
    Sweet 54.18%
    Floral 42.44%
    Honey 40.52%
    Waxy 38.79%
    Mild 30.44%
    Sour 29.92%
    Balsam 29.75%
    Rose 29.62%
    Odorless 26.02%
    Green 25.61%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.08 (neutral)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    262°C

    Melting point expt.

    • 47.5 °C

    Flash point

    • 138.99 ˚C est.

    Solubility expt.

    • 417 mg/mL

  • Synonyms

    • 2-Phenylbutyric acid
    • 2-Phenylbutanoic acid
    • 90-27-7
    • alpha-Ethylphenylacetic acid
    • Butyric acid, 2-phenyl-
    • Benzeneacetic acid, .alpha.-ethyl-
    • alpha-Phenylbutyric acid
    • alpha-Phenyl butyric acid
    • Benzeneacetic acid, alpha-ethyl-
    • NSC 1860
    • (+/-)-2-Phenylbutyric acid
    • alpha-Toluic acid, alpha-ethyl-
    • EINECS 201-982-5
    • MFCD00002667
    • alpha-Ethyl-alpha-toluic acid
    • BRN 0509876
    • CHEBI:86545
    • 2-phenyl-butyric acid
    • AI3-11228
    • NSC1860
    • a-Ethylphenylacetic acid
    • S7S079H2C2
    • NSC-1860
    • .alpha.-Phenylbutyric acid
    • (RS)-2-Phenylbutanoic acid
    • (2RS)-2-Phenylbutanoic Acid
    • DTXSID90861682
    • 2-09-00-00356 (Beilstein Handbook Reference)
    • .alpha.-Toluic acid, .alpha.-ethyl-
    • PRIMIDONE IMPURITY E [EP IMPURITY]
    • PRIMIDONE IMPURITY E (EP IMPURITY)
    • 2-Phenylbutanoicacid
    • 2-Phenylburyric acid
    • 2-Ethyl-2-phenylacetic Acid
    • UNII-S7S079H2C2
    • a-Phenylbutyrate
    • (2RS)-2-Phenylbutanoic Acid; Primidone Imp. E (EP); Primidone Impurity E
    • 2-Phenylbutyrate
    • 2-phenylbutanoate
    • a-Ethyl-a-toluate
    • a-Ethylphenylacetate
    • alpha-Phenylbutyrate
    • phenyl butanoic acid
    • a-Ethylbenzeneacetate
    • a-Ethyl-a-toluic acid
    • alpha-Ethylphenylacetate
    • Spectrum_001673
    • alpha-Ethylbenzeneacetate
    • SpecPlus_000897
    • a-Ethylbenzeneacetic acid
    • (RS)-2-Phenylbutanoate
    • alpha-Ethyl-alpha-toluate
    • Spectrum2_000510
    • Spectrum3_001664
    • Spectrum4_000626
    • Spectrum5_001396
    • (+)2-phenylbutyric acid
    • bmse000617
    • A-PHENYLBUTYRIC ACID
    • Cambridge id 5132265
    • SCHEMBL1715
    • WLN: QVY2&R
    • .alpha.-Phenyl butyric acid
    • alpha-Ethylbenzeneacetic acid
    • 2-Phenylbutyric acid, 98%
    • BSPBio_003447
    • KBioGR_001212
    • KBioSS_002153
    • DivK1c_006993
    • .alpha.-Ethylphenylacetic acid
    • SPBio_000439
    • .alpha.-Phenyl-n-butyric acid
    • CHEMBL1616045
    • KBio1_001937
    • KBio2_002153
    • KBio2_004721
    • KBio2_007289
    • KBio3_002667
    • DTXCID40810569
    • (.+/-.)-2-Phenylbutyric acid
    • 2-Phenylbutanoic acid (Standard)
    • (.+/-.)-2-Phenylbutanoic acid
    • ALBB-023513
    • HY-W017194R
    • BBL012274
    • s6086
    • STL163589
    • AKOS000120324
    • AKOS016040111
    • (+/-)-2-PHENYLBUTANOIC ACID
    • BS-3887
    • CS-W017910
    • FP26945
    • HY-W017194
    • SB44765
    • AC-10409
    • PD065554
    • SY036812
    • DB-070362
    • DB-079726
    • NS00041253
    • P0164
    • EN300-20606
    • E78161
    • 2-Ethyl-2-phenylacetic acid;Primidone impurity E
    • Q27159231
    • F2191-0104
    • Z104479150
    • (+/-)-2-Phenylbutyric acid, Vetec(TM) reagent grade, 98%
    • 201-982-5
    • InChI=1/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12

  • Applications

    2-Phenylbutyric Acid (CAS 90-27-7) is primarily used as an intermediate in pharmaceutical synthesis, providing a chiral aryl-substituted amino acid building block and related intermediates; in the fragrance and perfumery sector, it is treated as a fragrance precursor or odorant for developing aroma compounds and esters; in cosmetics/personal care, its derivatives may be employed as fragrance components or as a scaffold for skin-care ester formulations; in agrochemicals, it is used as a precursor for certain agricultural actives; in industrial manufacturing, it serves as a building block for synthesizing aryl carboxylic acids and other complex organic derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 779.86
    methanol 993.8
    isopropanol 514.4
    water 2.44
    ethyl acetate 198.09
    n-propanol 490.54
    acetone 468.73
    n-butanol 399.9
    acetonitrile 438.23
    DMF 1945.59
    toluene 95.71
    isobutanol 297.53
    1,4-dioxane 679.88
    methyl acetate 210.02
    THF 761.63
    2-butanone 282.43
    n-pentanol 288.52
    sec-butanol 311.52
    n-hexane 26.32
    ethylene glycol 222.03
    NMP 793.89
    cyclohexane 29.33
    DMSO 1674.23
    n-butyl acetate 194.82
    n-octanol 159.03
    chloroform 663.24
    n-propyl acetate 142.03
    acetic acid 271.93
    dichloromethane 842.47
    cyclohexanone 475.29
    propylene glycol 195.16
    isopropyl acetate 118.65
    DMAc 579.94
    2-ethoxyethanol 289.69
    isopentanol 238.29
    n-heptane 23.75
    ethyl formate 216.07
    1,2-dichloroethane 541.88
    n-hexanol 328.07
    2-methoxyethanol 556.43
    isobutyl acetate 89.26
    tetrachloromethane 64.56
    n-pentyl acetate 119.06
    transcutol 460.7
    n-heptanol 161.84
    ethylbenzene 77.88
    MIBK 162.79
    2-propoxyethanol 410.7
    tert-butanol 378.19
    MTBE 182.52
    2-butoxyethanol 220.56
    propionic acid 267.15
    o-xylene 82.91
    formic acid 136.58
    diethyl ether 260.68
    m-xylene 101.73
    p-xylene 81.18
    chlorobenzene 183.35
    dimethyl carbonate 119.7
    n-octane 14.12
    formamide 282.97
    cyclopentanone 596.88
    2-pentanone 277.03
    anisole 168.39
    cyclopentyl methyl ether 258.73
    gamma-butyrolactone 678.92
    1-methoxy-2-propanol 430.89
    pyridine 348.09
    3-pentanone 164.41
    furfural 409.94
    n-dodecane 15.01
    diethylene glycol 338.36
    diisopropyl ether 62.1
    tert-amyl alcohol 244.73
    acetylacetone 232.19
    n-hexadecane 16.97
    acetophenone 147.39
    methyl propionate 206.71
    isopentyl acetate 153.43
    trichloroethylene 697.46
    n-nonanol 135.22
    cyclohexanol 229.26
    benzyl alcohol 155.16
    2-ethylhexanol 143.96
    isooctanol 120.53
    dipropyl ether 149.22
    1,2-dichlorobenzene 172.96
    ethyl lactate 106.24
    propylene carbonate 310.7
    n-methylformamide 718.26
    2-pentanol 216.18
    n-pentane 25.95
    1-propoxy-2-propanol 283.05
    1-methoxy-2-propyl acetate 185.51
    2-(2-methoxypropoxy) propanol 163.83
    mesitylene 69.5
    ε-caprolactone 312.92
    p-cymene 57.77
    epichlorohydrin 673.63
    1,1,1-trichloroethane 237.96
    2-aminoethanol 368.92
    morpholine-4-carbaldehyde 538.04
    sulfolane 891.0
    2,2,4-trimethylpentane 14.9
    2-methyltetrahydrofuran 408.96
    n-hexyl acetate 182.16
    isooctane 16.05
    2-(2-butoxyethoxy)ethanol 248.32
    sec-butyl acetate 82.4
    tert-butyl acetate 136.08
    decalin 21.84
    glycerin 225.11
    diglyme 401.14
    acrylic acid 233.62
    isopropyl myristate 78.87
    n-butyric acid 302.03
    acetyl acetate 103.53
    di(2-ethylhexyl) phthalate 79.37
    ethyl propionate 124.43
    nitromethane 492.16
    1,2-diethoxyethane 179.81
    benzonitrile 183.2
    trioctyl phosphate 73.21
    1-bromopropane 278.77
    gamma-valerolactone 621.34
    n-decanol 106.34
    triethyl phosphate 67.27
    4-methyl-2-pentanol 117.58
    propionitrile 319.92
    vinylene carbonate 271.16
    1,1,2-trichlorotrifluoroethane 313.63
    DMS 118.22
    cumene 60.83
    2-octanol 110.44
    2-hexanone 174.7
    octyl acetate 106.21
    limonene 86.44
    1,2-dimethoxyethane 438.52
    ethyl orthosilicate 63.2
    tributyl phosphate 73.01
    diacetone alcohol 222.66
    N,N-dimethylaniline 126.64
    acrylonitrile 416.19
    aniline 161.13
    1,3-propanediol 364.84
    bromobenzene 168.41
    dibromomethane 531.45
    1,1,2,2-tetrachloroethane 528.52
    2-methyl-cyclohexyl acetate 108.58
    tetrabutyl urea 110.91
    diisobutyl methanol 82.23
    2-phenylethanol 173.67
    styrene 91.34
    dioctyl adipate 102.14
    dimethyl sulfate 233.13
    ethyl butyrate 129.71
    methyl lactate 160.95
    butyl lactate 116.58
    diethyl carbonate 88.81
    propanediol butyl ether 198.19
    triethyl orthoformate 86.31
    p-tert-butyltoluene 56.18
    methyl 4-tert-butylbenzoate 169.0
    morpholine 711.03
    tert-butylamine 223.03
    n-dodecanol 83.79
    dimethoxymethane 550.87
    ethylene carbonate 227.42
    cyrene 175.1
    2-ethoxyethyl acetate 139.88
    2-ethylhexyl acetate 111.48
    1,2,4-trichlorobenzene 178.46
    4-methylpyridine 307.82
    dibutyl ether 116.28
    2,6-dimethyl-4-heptanol 82.23
    DEF 364.69
    dimethyl isosorbide 262.76
    tetrachloroethylene 291.04
    eugenol 167.76
    triacetin 133.95
    span 80 164.83
    1,4-butanediol 182.36
    1,1-dichloroethane 411.34
    2-methyl-1-pentanol 183.35
    methyl formate 409.4
    2-methyl-1-butanol 218.84
    n-decane 23.17
    butyronitrile 308.02
    3,7-dimethyl-1-octanol 115.2
    1-chlorooctane 97.77
    1-chlorotetradecane 40.72
    n-nonane 21.88
    undecane 18.41
    tert-butylcyclohexane 22.84
    cyclooctane 12.18
    cyclopentanol 307.13
    tetrahydropyran 485.04
    tert-amyl methyl ether 130.72
    2,5,8-trioxanonane 293.23
    1-hexene 112.87
    2-isopropoxyethanol 192.37
    2,2,2-trifluoroethanol 100.09
    methyl butyrate 178.3

    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