Anisole, p-pentyl-

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  • Identifiers

    CAS number
    20056-58-0

    Molecular formula
    C12H18O

    SMILES
    CCCCCC1=CC=C(C=C1)OC

  • Odor profile

    Sweet 57.27%
    Herbal 51.49%
    Spicy 50.89%
    Earthy 36.54%
    Phenolic 34.7%
    Anisic 34.23%
    Nutty 30.91%
    Musty 28.75%
    Fatty 28.23%
    Green 28.1%

    Scent© AI

  • Properties

    XLogP3-AA
    4.0

    Molecular weight
    178.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    251°C

    Flash point est.
    94.68 ˚C

  • Synonyms

    • Anisole, p-pentyl-
    • 20056-58-0
    • 1-Methoxy-4-n-pentylbenzene
    • 1-Methoxy-4-pentylbenzene
    • Benzene, 1-methoxy-4-pentyl-
    • p-Pentylanisole
    • 4-Pentylanisole
    • (p-anisyl) butane
    • 1-amyl-4-methoxy-benzene
    • 1-Methoxy-4-pentylbenzene #
    • SCHEMBL581719
    • SCHEMBL12015204
    • DTXSID60342094
    • GLWHNBIQKCPVTP-UHFFFAOYSA-N
    • AKOS006241265
    • DB-045071

  • Applications

    Anisole, p-pentyl- (CAS 20056-58-0, also known as 4-pentylanisole) is a hydrophobic aromatic ether used mainly in perfumery as a fragrance modifier with warm sweet/anisic nuances and as a fixative, and as a solvent/co-solvent to dissolve low-polarity aroma ingredients; in organic synthesis it serves as a versatile building block for p-alkyl anisole derivatives, can be O-demethylated to 4-pentylphenol for phenolic resins and nonionic ethoxylate surfactants, and can be further functionalized (e.g., halogenation, nitration, cross-coupling) to access pharmaceutical and agrochemical intermediates; in materials work it is employed as a precursor to anisyl frameworks bearing alkyl chains to tune hydrophobicity, boiling range, and compatibility, supporting specialty monomers/polymers and research on anisyl-type components for display systems; additionally, due to moderate volatility and a clean mass spectral signature, it is sometimes used as a reference/performances standard in GC/MS method development and as a model hydrophobic aromatic ether in partitioning studies for environmental or consumer product matrices.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16523.81
    methanol 12063.05
    isopropanol 9285.58
    water 0.11
    ethyl acetate 31703.23
    n-propanol 13162.22
    acetone 14575.45
    n-butanol 11022.63
    acetonitrile 16901.71
    DMF 5073.15
    toluene 5288.53
    isobutanol 6803.88
    1,4-dioxane 24982.12
    methyl acetate 14784.16
    THF 13801.99
    2-butanone 13262.31
    n-pentanol 6097.83
    sec-butanol 7878.18
    n-hexane 1418.8
    ethylene glycol 1141.62
    NMP 1645.31
    cyclohexane 2601.56
    DMSO 8930.44
    n-butyl acetate 10900.53
    n-octanol 847.84
    chloroform 19653.79
    n-propyl acetate 8538.73
    acetic acid 5248.87
    dichloromethane 25580.26
    cyclohexanone 9610.54
    propylene glycol 1952.69
    isopropyl acetate 10184.11
    DMAc 2898.37
    2-ethoxyethanol 8878.08
    isopentanol 7169.01
    n-heptane 606.92
    ethyl formate 6785.48
    1,2-dichloroethane 22164.26
    n-hexanol 6386.37
    2-methoxyethanol 14480.56
    isobutyl acetate 3361.6
    tetrachloromethane 2736.97
    n-pentyl acetate 2438.06
    transcutol 19602.13
    n-heptanol 1037.42
    ethylbenzene 1679.02
    MIBK 4057.34
    2-propoxyethanol 9298.84
    tert-butanol 9445.86
    MTBE 14784.55
    2-butoxyethanol 2396.84
    propionic acid 5580.24
    o-xylene 1469.59
    formic acid 967.12
    diethyl ether 33711.22
    m-xylene 2107.53
    p-xylene 1496.74
    chlorobenzene 4923.78
    dimethyl carbonate 2178.61
    n-octane 158.53
    formamide 2235.06
    cyclopentanone 6295.38
    2-pentanone 11395.73
    anisole 3780.49
    cyclopentyl methyl ether 7894.08
    gamma-butyrolactone 6322.72
    1-methoxy-2-propanol 8168.8
    pyridine 13772.31
    3-pentanone 7820.11
    furfural 4827.39
    n-dodecane 84.26
    diethylene glycol 4099.12
    diisopropyl ether 4388.22
    tert-amyl alcohol 6401.16
    acetylacetone 7807.49
    n-hexadecane 103.11
    acetophenone 2160.82
    methyl propionate 11680.32
    isopentyl acetate 6302.54
    trichloroethylene 23427.2
    n-nonanol 740.18
    cyclohexanol 5854.37
    benzyl alcohol 2496.42
    2-ethylhexanol 2633.69
    isooctanol 782.61
    dipropyl ether 7500.37
    1,2-dichlorobenzene 3069.29
    ethyl lactate 1318.28
    propylene carbonate 3716.32
    n-methylformamide 4109.94
    2-pentanol 6533.58
    n-pentane 1467.35
    1-propoxy-2-propanol 5588.43
    1-methoxy-2-propyl acetate 6933.44
    2-(2-methoxypropoxy) propanol 1403.94
    mesitylene 1009.81
    ε-caprolactone 7752.96
    p-cymene 662.67
    epichlorohydrin 15108.98
    1,1,1-trichloroethane 12753.18
    2-aminoethanol 3774.97
    morpholine-4-carbaldehyde 5342.09
    sulfolane 4441.66
    2,2,4-trimethylpentane 326.55
    2-methyltetrahydrofuran 13454.43
    n-hexyl acetate 2679.98
    isooctane 299.58
    2-(2-butoxyethoxy)ethanol 2670.84
    sec-butyl acetate 4498.63
    tert-butyl acetate 7081.35
    decalin 530.96
    glycerin 1641.34
    diglyme 6641.97
    acrylic acid 2857.59
    isopropyl myristate 786.92
    n-butyric acid 9898.1
    acetyl acetate 7217.62
    di(2-ethylhexyl) phthalate 476.05
    ethyl propionate 7106.7
    nitromethane 10247.73
    1,2-diethoxyethane 13383.4
    benzonitrile 3244.86
    trioctyl phosphate 356.21
    1-bromopropane 14992.09
    gamma-valerolactone 9095.78
    n-decanol 518.36
    triethyl phosphate 933.12
    4-methyl-2-pentanol 2070.47
    propionitrile 12313.38
    vinylene carbonate 3207.14
    1,1,2-trichlorotrifluoroethane 5854.05
    DMS 2392.31
    cumene 735.27
    2-octanol 591.64
    2-hexanone 6049.98
    octyl acetate 915.59
    limonene 1331.39
    1,2-dimethoxyethane 14185.19
    ethyl orthosilicate 1101.62
    tributyl phosphate 626.14
    diacetone alcohol 4262.93
    N,N-dimethylaniline 1314.46
    acrylonitrile 9766.27
    aniline 5510.58
    1,3-propanediol 5954.57
    bromobenzene 5821.61
    dibromomethane 17682.1
    1,1,2,2-tetrachloroethane 16751.88
    2-methyl-cyclohexyl acetate 1606.36
    tetrabutyl urea 660.15
    diisobutyl methanol 1169.72
    2-phenylethanol 2480.27
    styrene 2816.83
    dioctyl adipate 1003.29
    dimethyl sulfate 1728.19
    ethyl butyrate 5704.38
    methyl lactate 1720.3
    butyl lactate 1252.6
    diethyl carbonate 2853.59
    propanediol butyl ether 1333.75
    triethyl orthoformate 2616.42
    p-tert-butyltoluene 654.67
    methyl 4-tert-butylbenzoate 869.01
    morpholine 30317.42
    tert-butylamine 6982.55
    n-dodecanol 389.08
    dimethoxymethane 10039.51
    ethylene carbonate 3768.43
    cyrene 844.39
    2-ethoxyethyl acetate 4371.5
    2-ethylhexyl acetate 4359.14
    1,2,4-trichlorobenzene 3235.56
    4-methylpyridine 10317.55
    dibutyl ether 3635.99
    2,6-dimethyl-4-heptanol 1169.72
    DEF 9705.69
    dimethyl isosorbide 2295.63
    tetrachloroethylene 10134.4
    eugenol 905.97
    triacetin 1838.74
    span 80 1233.73
    1,4-butanediol 1668.88
    1,1-dichloroethane 18614.64
    2-methyl-1-pentanol 3959.49
    methyl formate 2852.68
    2-methyl-1-butanol 6393.12
    n-decane 176.88
    butyronitrile 12211.2
    3,7-dimethyl-1-octanol 1093.46
    1-chlorooctane 889.11
    1-chlorotetradecane 261.79
    n-nonane 197.05
    undecane 113.92
    tert-butylcyclohexane 452.86
    cyclooctane 581.34
    cyclopentanol 3790.56
    tetrahydropyran 26843.97
    tert-amyl methyl ether 6984.41
    2,5,8-trioxanonane 3005.38
    1-hexene 5956.45
    2-isopropoxyethanol 4763.58
    2,2,2-trifluoroethanol 861.02
    methyl butyrate 8462.43

    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
Nutmeg 1 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 0.3%
Amomum schmidtii Amomum schmidtii Gagnep, fam. Zingiberaceae 0.13%