4-Methylbiphenyl

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  • Identifiers

    CAS number
    644-08-6

    Molecular formula
    C13H12

    SMILES
    CC1=CC=C(C=C1)C2=CC=CC=C2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 62.01%
    Green 55.98%
    Rose 52.85%
    Geranium 49.5%
    Sweet 49.15%
    Metallic 44.12%
    Pungent 43.47%
    Camphoreous 43.24%
    Earthy 40.11%
    Oily 36.89%

     

    Flavor
    Geranium 44.05%
    Pungent 41.37%
    Plastic 38.69%
    Phenolic 31.85%
    Rose 31.33%
    Naphthyl 29.82%
    Tar 29.31%
    Dry 29.23%
    Gasoline 28.63%
    Tarry 28.22%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    7.85 (neutral)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 49 - 50 °C

    Boiling point

    • 267.00 to 268.00 °C. @ 760.00 mm Hg

    Flash point

    • 119.89 ˚C est.

    Solubility expt.

    • 0.00405 mg/mL at 25 °C
    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 4-Methylbiphenyl
    • 644-08-6
    • 4-Phenyltoluene
    • 4-METHYL-1,1'-BIPHENYL
    • 1-Methyl-4-phenylbenzene
    • p-Methylbiphenyl
    • 1,1'-Biphenyl, 4-methyl-
    • p-Methyldiphenyl
    • 4-Methyldiphenyl
    • Biphenyl, 4-methyl-
    • p-Phenyltoluene
    • (4-Methylphenyl)benzene
    • FEMA 3186
    • Phenyltoluene, p-
    • Methylphenylbenzene, p-
    • FEMA No. 3186
    • 4-methyl-biphenyl
    • NSC 407669
    • EINECS 211-409-0
    • BRN 1904468
    • DTXSID4047177
    • MFCD00008544
    • NSC-407669
    • METHYLBIPHENYL, 4-
    • P-METHYLBIPHENYL [FHFI]
    • 13J700766D
    • DTXCID2027177
    • CHEBI:88448
    • 4-05-00-01860 (Beilstein Handbook Reference)
    • 4-methyl biphenyl
    • pMethylbiphenyl
    • pMethyldiphenyl
    • 4Methyldiphenyl
    • 4Phenyltoluene
    • p-Tolylbenzene
    • Phenyltoluene, p
    • Biphenyl, 4methyl
    • UNII-13J700766D
    • p-Methylphenylbenzene
    • 4-methyl-1
    • 1Methyl4phenylbenzene
    • Methylphenylbenzene, p
    • 4Methyl1,1'biphenyl
    • (4Methylphenyl)benzene
    • methyl biphenyl (4-)
    • 4-Phenyltoluene, 98%
    • 1,1'Biphenyl, 4methyl
    • 4-(4-methylphenyl)benzene
    • 4-Phenyltoluene, >=98%
    • CHEMBL3187976
    • ZZLCFHIKESPLTH-UHFFFAOYSA-
    • 4-Phenyltoluene;4-Methyldiphenyl
    • 1,1-BIPHENYL, 4-METHYL-
    • Tox21_302610
    • NSC407669
    • STK291008
    • AKOS003364076
    • CS-W017793
    • FM70300
    • HY-W017077
    • NCGC00256690-01
    • AC-13456
    • AS-13072
    • CAS-644-08-6
    • PD158340
    • SY049485
    • DB-038173
    • M0563
    • NS00021309
    • Q27160322
    • InChI=1/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3
    • 211-409-0

  • Applications

    4-Methylbiphenyl (CAS 644-08-6) is primarily employed as an aromatic synthetic intermediate and building block for more complex aromatic compounds. It serves as a precursor in the production of dyes and pigments, and as a scaffold for developing liquid crystal materials used in electronic applications. The compound is also regarded as an intermediate in the synthesis of pharmaceuticals and agrochemicals, and as a specialty building block in polymer and plastic formulation technology.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 107.82
    methanol 61.47
    isopropanol 52.81
    water 0.02
    ethyl acetate 688.93
    n-propanol 105.05
    acetone 258.65
    n-butanol 90.91
    acetonitrile 259.77
    DMF 195.97
    toluene 500.53
    isobutanol 54.23
    1,4-dioxane 1061.85
    methyl acetate 371.72
    THF 877.85
    2-butanone 410.42
    n-pentanol 80.27
    sec-butanol 70.24
    n-hexane 86.86
    ethylene glycol 14.0
    NMP 151.94
    cyclohexane 95.11
    DMSO 203.82
    n-butyl acetate 530.52
    n-octanol 46.97
    chloroform 712.76
    n-propyl acetate 294.38
    acetic acid 74.17
    dichloromethane 844.98
    cyclohexanone 419.67
    propylene glycol 27.68
    isopropyl acetate 292.56
    DMAc 258.71
    2-ethoxyethanol 139.85
    isopentanol 74.86
    n-heptane 77.96
    ethyl formate 152.08
    1,2-dichloroethane 839.09
    n-hexanol 143.2
    2-methoxyethanol 179.03
    isobutyl acetate 206.55
    tetrachloromethane 80.74
    n-pentyl acetate 136.66
    transcutol 1137.13
    n-heptanol 45.91
    ethylbenzene 260.02
    MIBK 203.93
    2-propoxyethanol 237.66
    tert-butanol 86.24
    MTBE 276.21
    2-butoxyethanol 87.1
    propionic acid 82.55
    o-xylene 172.97
    formic acid 10.25
    diethyl ether 733.83
    m-xylene 205.46
    p-xylene 209.3
    chlorobenzene 302.65
    dimethyl carbonate 173.74
    n-octane 24.89
    formamide 35.57
    cyclopentanone 437.57
    2-pentanone 338.5
    anisole 496.17
    cyclopentyl methyl ether 357.12
    gamma-butyrolactone 411.16
    1-methoxy-2-propanol 138.47
    pyridine 859.48
    3-pentanone 375.92
    furfural 309.07
    n-dodecane 15.13
    diethylene glycol 107.4
    diisopropyl ether 175.84
    tert-amyl alcohol 86.78
    acetylacetone 392.23
    n-hexadecane 18.56
    acetophenone 276.92
    methyl propionate 384.16
    isopentyl acetate 443.1
    trichloroethylene 1153.34
    n-nonanol 50.39
    cyclohexanol 82.14
    benzyl alcohol 137.17
    2-ethylhexanol 133.71
    isooctanol 46.43
    dipropyl ether 570.76
    1,2-dichlorobenzene 238.85
    ethyl lactate 72.98
    propylene carbonate 257.22
    n-methylformamide 77.43
    2-pentanol 67.85
    n-pentane 36.35
    1-propoxy-2-propanol 195.07
    1-methoxy-2-propyl acetate 450.4
    2-(2-methoxypropoxy) propanol 196.43
    mesitylene 124.94
    ε-caprolactone 347.85
    p-cymene 119.32
    epichlorohydrin 775.87
    1,1,1-trichloroethane 466.21
    2-aminoethanol 34.05
    morpholine-4-carbaldehyde 330.13
    sulfolane 338.85
    2,2,4-trimethylpentane 23.93
    2-methyltetrahydrofuran 534.36
    n-hexyl acetate 189.73
    isooctane 20.8
    2-(2-butoxyethoxy)ethanol 237.5
    sec-butyl acetate 235.07
    tert-butyl acetate 322.78
    decalin 66.66
    glycerin 37.59
    diglyme 661.02
    acrylic acid 66.65
    isopropyl myristate 121.0
    n-butyric acid 145.92
    acetyl acetate 339.32
    di(2-ethylhexyl) phthalate 84.08
    ethyl propionate 331.92
    nitromethane 219.3
    1,2-diethoxyethane 840.45
    benzonitrile 186.75
    trioctyl phosphate 46.37
    1-bromopropane 462.07
    gamma-valerolactone 448.36
    n-decanol 42.35
    triethyl phosphate 141.48
    4-methyl-2-pentanol 50.39
    propionitrile 225.13
    vinylene carbonate 215.14
    1,1,2-trichlorotrifluoroethane 231.32
    DMS 271.83
    cumene 137.71
    2-octanol 33.1
    2-hexanone 274.41
    octyl acetate 116.94
    limonene 173.37
    1,2-dimethoxyethane 501.64
    ethyl orthosilicate 144.12
    tributyl phosphate 73.14
    diacetone alcohol 182.9
    N,N-dimethylaniline 243.09
    acrylonitrile 245.18
    aniline 217.13
    1,3-propanediol 54.68
    bromobenzene 429.84
    dibromomethane 593.56
    1,1,2,2-tetrachloroethane 786.4
    2-methyl-cyclohexyl acetate 240.24
    tetrabutyl urea 94.98
    diisobutyl methanol 101.36
    2-phenylethanol 167.08
    styrene 357.08
    dioctyl adipate 170.09
    dimethyl sulfate 175.25
    ethyl butyrate 447.61
    methyl lactate 73.6
    butyl lactate 71.49
    diethyl carbonate 280.56
    propanediol butyl ether 65.87
    triethyl orthoformate 257.0
    p-tert-butyltoluene 115.82
    methyl 4-tert-butylbenzoate 184.92
    morpholine 781.67
    tert-butylamine 68.67
    n-dodecanol 38.26
    dimethoxymethane 383.0
    ethylene carbonate 195.51
    cyrene 125.01
    2-ethoxyethyl acetate 295.79
    2-ethylhexyl acetate 378.75
    1,2,4-trichlorobenzene 299.25
    4-methylpyridine 529.71
    dibutyl ether 280.14
    2,6-dimethyl-4-heptanol 101.36
    DEF 327.41
    dimethyl isosorbide 408.35
    tetrachloroethylene 404.22
    eugenol 145.02
    triacetin 212.78
    span 80 128.69
    1,4-butanediol 21.91
    1,1-dichloroethane 444.03
    2-methyl-1-pentanol 86.48
    methyl formate 73.4
    2-methyl-1-butanol 74.91
    n-decane 25.88
    butyronitrile 212.43
    3,7-dimethyl-1-octanol 81.61
    1-chlorooctane 95.3
    1-chlorotetradecane 45.73
    n-nonane 25.84
    undecane 18.85
    tert-butylcyclohexane 60.87
    cyclooctane 47.5
    cyclopentanol 64.23
    tetrahydropyran 751.1
    tert-amyl methyl ether 231.57
    2,5,8-trioxanonane 428.27
    1-hexene 279.78
    2-isopropoxyethanol 114.31
    2,2,2-trifluoroethanol 21.98
    methyl butyrate 318.21

    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