N-Butylbenzene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    104-51-8

    Molecular formula
    C10H14

    SMILES
    CCCCC1=CC=CC=C1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Sweet 50.33%
    Gassy 35.93%
    Green 35.35%
    Herbal 34.15%
    Earthy 28.38%
    Citrus 28.06%
    Fatty 27.85%
    Spicy 27.66%
    Woody 25.76%
    Metallic 24.58%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    Molecular weight
    134.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -87.9 °C

    Boiling point

    • 183.3 °C

    Flash point est.
    57.75 ˚C

    Flash point expt.

    • 160 °F (NFPA, 2010)
    • 160 °F (71 °C) (open cup)

    Solubility expt.

    • Miscible with alcohol, ether, benzene
    • In water, 11.8 mg/L @ 25 °C

  • Synonyms

    • Butylbenzene
    • N-BUTYLBENZENE
    • 104-51-8
    • 1-Phenylbutane
    • Benzene, butyl-
    • 1-Butylbenzene
    • n-butyl benzene
    • butyl-benzene
    • HSDB 7211
    • NSC 8465
    • EINECS 203-209-7
    • BRN 1903395
    • S8XZ2901RZ
    • DTXSID6022472
    • CHEBI:44194
    • AI3-00119
    • NSC-8465
    • MFCD00009463
    • N-BUTYLBENZENE [MI]
    • N-BUTYLBENZENE [HSDB]
    • CHEMBL195441
    • DTXCID902472
    • 4-05-00-01033 (Beilstein Handbook Reference)
    • Butane, phenyl-
    • Butylbenzene, analytical standard
    • butyl benzene
    • N4B
    • UNII-S8XZ2901RZ
    • Butylbenzenes
    • 1Butylbenzene
    • 1Phenylbutane
    • 4n-butylbenzene
    • benzene, butyl
    • normalbutylbenzene
    • but-1-ylbenzene
    • 3-n-butylbenzene
    • Benzene, butyl-; Butylbenzene; 1-Butylbenzene; 1-Phenylbutane; NSC 8465; n-Butylbenzene
    • normal butylbenzene
    • Normal-butylbenzene
    • Benzene, n-butyl-
    • Butylbenzene, >=99%
    • WLN: 4R
    • BIDD:ER0273
    • NSC8465
    • 186l
    • Tox21_300511
    • BDBM50167957
    • STL483074
    • AKOS000121610
    • FB54927
    • NCGC00248079-01
    • NCGC00254529-01
    • CAS-104-51-8
    • LS-13807
    • B0713
    • NS00001482
    • S0667
    • EN300-21128
    • C18150
    • H11923
    • Q16081199
    • F0001-0089
    • Z104492496
    • 203-209-7

  • Applications

    N-Butylbenzene (CAS 104-51-8) is a hydrophobic aromatic alkylbenzene used primarily as a high-boiling (~183–185°C) nonpolar solvent and diluent for elevated-temperature organic reactions, polymerizations, and for formulating coatings, adhesives, sealants and inks; it also serves as a synthetic intermediate via benzylic or ring functionalization (to benzylic halides/alcohols/aldehydes/acids and nitro/sulfo derivatives) to access butylphenyl building blocks for agrochemical and pharmaceutical intermediates, polymer additives and specialty resins; analytically, it is employed as an internal standard/calibration compound in GC/GC–MS for mid-boiling aromatics and in method development for quantifying aromatic content in gasoline and petrochemical streams; in fuels research, n-butylbenzene is a representative C10 aromatic component in gasoline/diesel/jet surrogate blends for studying combustion kinetics, ignition delay, soot and PAH formation and for validating reaction mechanisms; it is further used as a model hydrophobic aromatic in environmental and materials studies of sorption/partitioning, biodegradation and polymer-barrier permeation, and as an aromatic carrier to tune additive solubility, volatility and low-temperature flow in limited lubricant or heat-transfer formulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2176.23
    methanol 920.42
    isopropanol 1969.95
    water 0.02
    ethyl acetate 5446.89
    n-propanol 2184.09
    acetone 5034.01
    n-butanol 2485.0
    acetonitrile 3282.35
    DMF 2035.82
    toluene 2900.48
    isobutanol 1633.95
    1,4-dioxane 6194.28
    methyl acetate 3378.09
    THF 7298.11
    2-butanone 4349.44
    n-pentanol 1631.03
    sec-butanol 2009.23
    n-hexane 2735.9
    ethylene glycol 132.72
    NMP 1325.57
    cyclohexane 2944.42
    DMSO 2957.14
    n-butyl acetate 8255.71
    n-octanol 955.88
    chloroform 6990.26
    n-propyl acetate 2918.38
    acetic acid 916.87
    dichloromethane 7850.57
    cyclohexanone 4655.94
    propylene glycol 285.72
    isopropyl acetate 2598.61
    DMAc 1309.89
    2-ethoxyethanol 1217.22
    isopentanol 2049.31
    n-heptane 2681.71
    ethyl formate 1764.29
    1,2-dichloroethane 6733.75
    n-hexanol 4169.09
    2-methoxyethanol 1863.44
    isobutyl acetate 1592.61
    tetrachloromethane 1368.07
    n-pentyl acetate 1652.76
    transcutol 5639.86
    n-heptanol 967.58
    ethylbenzene 1402.57
    MIBK 2057.89
    2-propoxyethanol 3133.09
    tert-butanol 2663.11
    MTBE 4558.03
    2-butoxyethanol 1111.83
    propionic acid 1088.37
    o-xylene 1030.13
    formic acid 72.39
    diethyl ether 7646.58
    m-xylene 1338.68
    p-xylene 1292.86
    chlorobenzene 2564.06
    dimethyl carbonate 759.05
    n-octane 592.65
    formamide 175.33
    cyclopentanone 4070.04
    2-pentanone 4155.33
    anisole 1852.66
    cyclopentyl methyl ether 3791.12
    gamma-butyrolactone 3204.05
    1-methoxy-2-propanol 1666.49
    pyridine 4813.98
    3-pentanone 3038.82
    furfural 1852.35
    n-dodecane 274.12
    diethylene glycol 961.3
    diisopropyl ether 1930.25
    tert-amyl alcohol 1872.72
    acetylacetone 2665.58
    n-hexadecane 327.5
    acetophenone 1115.25
    methyl propionate 2655.91
    isopentyl acetate 4974.71
    trichloroethylene 7599.86
    n-nonanol 815.16
    cyclohexanol 1981.54
    benzyl alcohol 807.12
    2-ethylhexanol 3107.65
    isooctanol 717.77
    dipropyl ether 7771.58
    1,2-dichlorobenzene 1723.97
    ethyl lactate 466.07
    propylene carbonate 1987.64
    n-methylformamide 781.72
    2-pentanol 1942.48
    n-pentane 1748.96
    1-propoxy-2-propanol 3059.41
    1-methoxy-2-propyl acetate 3079.95
    2-(2-methoxypropoxy) propanol 868.49
    mesitylene 800.43
    ε-caprolactone 3268.74
    p-cymene 1009.8
    epichlorohydrin 5294.48
    1,1,1-trichloroethane 5262.07
    2-aminoethanol 368.41
    morpholine-4-carbaldehyde 1835.15
    sulfolane 2764.01
    2,2,4-trimethylpentane 405.79
    2-methyltetrahydrofuran 6282.43
    n-hexyl acetate 2119.47
    isooctane 431.24
    2-(2-butoxyethoxy)ethanol 1340.61
    sec-butyl acetate 1659.89
    tert-butyl acetate 2286.38
    decalin 748.69
    glycerin 253.02
    diglyme 3042.64
    acrylic acid 643.11
    isopropyl myristate 855.84
    n-butyric acid 2500.02
    acetyl acetate 1831.26
    di(2-ethylhexyl) phthalate 428.87
    ethyl propionate 2285.58
    nitromethane 1871.92
    1,2-diethoxyethane 5924.44
    benzonitrile 1611.1
    trioctyl phosphate 384.05
    1-bromopropane 6426.87
    gamma-valerolactone 3274.78
    n-decanol 615.61
    triethyl phosphate 745.97
    4-methyl-2-pentanol 921.55
    propionitrile 3161.48
    vinylene carbonate 1542.65
    1,1,2-trichlorotrifluoroethane 1488.56
    DMS 1135.82
    cumene 664.03
    2-octanol 622.25
    2-hexanone 3057.09
    octyl acetate 944.16
    limonene 2093.79
    1,2-dimethoxyethane 3826.33
    ethyl orthosilicate 813.27
    tributyl phosphate 551.12
    diacetone alcohol 1366.78
    N,N-dimethylaniline 910.73
    acrylonitrile 2415.44
    aniline 1730.31
    1,3-propanediol 734.62
    bromobenzene 3276.27
    dibromomethane 6555.04
    1,1,2,2-tetrachloroethane 5541.58
    2-methyl-cyclohexyl acetate 1562.33
    tetrabutyl urea 717.77
    diisobutyl methanol 1331.09
    2-phenylethanol 1447.77
    styrene 1984.27
    dioctyl adipate 915.83
    dimethyl sulfate 771.98
    ethyl butyrate 4375.48
    methyl lactate 455.34
    butyl lactate 733.14
    diethyl carbonate 2069.26
    propanediol butyl ether 642.06
    triethyl orthoformate 2065.81
    p-tert-butyltoluene 938.63
    methyl 4-tert-butylbenzoate 715.84
    morpholine 6273.92
    tert-butylamine 2371.52
    n-dodecanol 511.22
    dimethoxymethane 2625.51
    ethylene carbonate 1642.36
    cyrene 471.39
    2-ethoxyethyl acetate 1883.61
    2-ethylhexyl acetate 4022.45
    1,2,4-trichlorobenzene 1602.08
    4-methylpyridine 4183.08
    dibutyl ether 3882.47
    2,6-dimethyl-4-heptanol 1331.09
    DEF 3117.91
    dimethyl isosorbide 1557.5
    tetrachloroethylene 3323.93
    eugenol 613.63
    triacetin 1062.27
    span 80 852.02
    1,4-butanediol 253.13
    1,1-dichloroethane 6337.84
    2-methyl-1-pentanol 1379.26
    methyl formate 708.63
    2-methyl-1-butanol 1819.1
    n-decane 541.43
    butyronitrile 4243.07
    3,7-dimethyl-1-octanol 1125.45
    1-chlorooctane 1414.2
    1-chlorotetradecane 495.79
    n-nonane 687.76
    undecane 370.85
    tert-butylcyclohexane 658.74
    cyclooctane 1041.87
    cyclopentanol 1523.16
    tetrahydropyran 9090.86
    tert-amyl methyl ether 2470.5
    2,5,8-trioxanonane 1571.68
    1-hexene 6043.19
    2-isopropoxyethanol 1012.67
    2,2,2-trifluoroethanol 159.63
    methyl butyrate 3049.56

    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

Botanical

Name CAS Botanical Proportion
Amomum villosum (China) 1g leaf Amomum villosum Lour., fam. Zingiberaceae 0.6%
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.02%
Nicotiana forgetiana flower Nicotiana forgetiana Hort. ex Hensley (subgenus Petunioides), Solanaceae 0.5%
Laurel leaf (Turkey) 2b steamdistilled 8006-78-8 Laurus nobilis L., fam. Lauraceae 5.2%
Myrtle leaf (Turkey) 2 8008-46-6 Myrtus communis L., fam. Myrtaceae 0%