4-n-Heptylphenol

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  • Identifiers

    CAS number
    1987-50-4

    Molecular formula
    C13H20O

    SMILES
    CCCCCCCC1=CC=C(C=C1)O

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Phenolic 50.07%
    Spicy 47.59%
    Animal 33.75%
    Smoky 32.56%
    Waxy 29.22%
    Leathery 27.94%
    Burnt 27.68%
    Balsamic 25.72%
    Medicinal 25.34%
    Sweet 24.29%

     

    Flavor
    Phenolic 35.64%
    Medicinal 27.86%
    Spice 27.73%
    Mild 27.03%
    Woody 24.31%
    Creosote 23.06%
    Guaiacol 22.47%
    Thymol 22.37%
    Flat 21.83%
    Allspice 21.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    10.05 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Flash point

    • 137.04 ˚C est.

  • Synonyms

    • 4-HEPTYLPHENOL
    • 4-n-Heptylphenol
    • 1987-50-4
    • p-Heptylphenol
    • p-Hydroxyheptylbenzene
    • I743Z35DVB
    • DTXSID2037714
    • DTXCID209036
    • RefChem:1071280
    • 217-862-0
    • Phenol, 4-heptyl-
    • HEPTANYL-P-PHENOL
    • MFCD00041751
    • 4-(Hept-1-yl)phenol
    • p-n-Heptylphenol
    • UNII-I743Z35DVB
    • p-heptyl phenol
    • 4-Heptylphenol #
    • EINECS 217-862-0
    • PHENOL, P-HEPTYL-
    • 4-Heptylphenol, AldrichCPR
    • BIDD:ER0405
    • SCHEMBL184174
    • CHEMBL149752
    • SCHEMBL4395149
    • SGCUT00006
    • 34D - WFD D
    • CHEBI:34438
    • P-HYDROXY-N-HEPTYLBENZENE
    • to_000013
    • Tox21_301548
    • MSK400063
    • SBB059156
    • AKOS002685653
    • DB03941
    • MSK400063-1000A
    • NCGC00249614-01
    • NCGC00255407-01
    • AS-47932
    • SY048637
    • CAS-1987-50-4
    • H0615
    • NS00015628
    • ST50827098
    • F17029
    • 4-Heptylphenol Solution in Acetonitrile, 1000ug/mL
    • Q27094802
    • 1987-50-4

  • Applications

    4-n-Heptylphenol (CAS 1987-50-4) is primarily used as a chemical intermediate and can serve as a fragrance component in perfumery, a synthetic precursor for antioxidants and UV stabilizers in polymers and plastics, a building block for alkylphenol-derived surfactants used in cleaning formulations and coatings/inks, and an additive or processing aid in industrial formulations; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20562.29
    methanol 12861.35
    isopropanol 13462.67
    water 0.01
    ethyl acetate 25195.76
    n-propanol 16871.98
    acetone 16906.39
    n-butanol 11293.18
    acetonitrile 12279.2
    DMF 5594.46
    toluene 2303.3
    isobutanol 8383.8
    1,4-dioxane 14081.32
    methyl acetate 12058.87
    THF 15339.85
    2-butanone 16834.76
    n-pentanol 6450.32
    sec-butanol 10153.13
    n-hexane 1362.07
    ethylene glycol 464.49
    NMP 1272.17
    cyclohexane 917.45
    DMSO 9118.35
    n-butyl acetate 9037.77
    n-octanol 879.55
    chloroform 7131.18
    n-propyl acetate 8379.96
    acetic acid 2137.57
    dichloromethane 9166.05
    cyclohexanone 7331.72
    propylene glycol 1493.01
    isopropyl acetate 10041.06
    DMAc 3170.2
    2-ethoxyethanol 7481.06
    isopentanol 7180.12
    n-heptane 406.56
    ethyl formate 3882.22
    1,2-dichloroethane 9761.92
    n-hexanol 6322.83
    2-methoxyethanol 11646.57
    isobutyl acetate 3290.39
    tetrachloromethane 774.74
    n-pentyl acetate 2084.11
    transcutol 16410.69
    n-heptanol 1137.02
    ethylbenzene 907.49
    MIBK 5167.48
    2-propoxyethanol 9407.35
    tert-butanol 11818.0
    MTBE 21800.19
    2-butoxyethanol 2442.16
    propionic acid 3454.04
    o-xylene 704.95
    formic acid 287.19
    diethyl ether 32166.49
    m-xylene 1122.56
    p-xylene 792.85
    chlorobenzene 1758.8
    dimethyl carbonate 1193.17
    n-octane 126.96
    formamide 973.15
    cyclopentanone 6481.63
    2-pentanone 15141.53
    anisole 2317.64
    cyclopentyl methyl ether 7062.29
    gamma-butyrolactone 5023.35
    1-methoxy-2-propanol 9361.56
    pyridine 6396.64
    3-pentanone 7865.94
    furfural 2135.66
    n-dodecane 66.57
    diethylene glycol 2652.06
    diisopropyl ether 4666.01
    tert-amyl alcohol 7732.32
    acetylacetone 6643.33
    n-hexadecane 78.33
    acetophenone 1240.42
    methyl propionate 10090.69
    isopentyl acetate 5845.15
    trichloroethylene 9220.01
    n-nonanol 771.97
    cyclohexanol 3797.02
    benzyl alcohol 1362.92
    2-ethylhexanol 2466.13
    isooctanol 922.49
    dipropyl ether 7968.51
    1,2-dichlorobenzene 1034.93
    ethyl lactate 964.36
    propylene carbonate 2118.84
    n-methylformamide 3896.65
    2-pentanol 7631.23
    n-pentane 905.18
    1-propoxy-2-propanol 6263.22
    1-methoxy-2-propyl acetate 5512.44
    2-(2-methoxypropoxy) propanol 1237.14
    mesitylene 570.52
    ε-caprolactone 5205.53
    p-cymene 387.57
    epichlorohydrin 10759.17
    1,1,1-trichloroethane 5179.22
    2-aminoethanol 2821.3
    morpholine-4-carbaldehyde 3151.08
    sulfolane 3253.83
    2,2,4-trimethylpentane 258.24
    2-methyltetrahydrofuran 12829.56
    n-hexyl acetate 2459.77
    isooctane 285.44
    2-(2-butoxyethoxy)ethanol 2631.29
    sec-butyl acetate 4317.72
    tert-butyl acetate 6886.33
    decalin 293.5
    glycerin 898.25
    diglyme 5336.34
    acrylic acid 1197.07
    isopropyl myristate 687.04
    n-butyric acid 7608.1
    acetyl acetate 3371.41
    di(2-ethylhexyl) phthalate 327.72
    ethyl propionate 6340.77
    nitromethane 5404.42
    1,2-diethoxyethane 11584.17
    benzonitrile 1564.6
    trioctyl phosphate 305.59
    1-bromopropane 8680.78
    gamma-valerolactone 6677.93
    n-decanol 556.87
    triethyl phosphate 595.98
    4-methyl-2-pentanol 2491.95
    propionitrile 10757.33
    vinylene carbonate 1466.81
    1,1,2-trichlorotrifluoroethane 2753.75
    DMS 1327.71
    cumene 461.43
    2-octanol 674.56
    2-hexanone 7335.58
    octyl acetate 805.77
    limonene 852.76
    1,2-dimethoxyethane 12831.67
    ethyl orthosilicate 725.66
    tributyl phosphate 467.4
    diacetone alcohol 4319.87
    N,N-dimethylaniline 852.77
    acrylonitrile 6543.51
    aniline 2522.98
    1,3-propanediol 4250.51
    bromobenzene 1847.03
    dibromomethane 6519.93
    1,1,2,2-tetrachloroethane 6944.95
    2-methyl-cyclohexyl acetate 1328.07
    tetrabutyl urea 509.58
    diisobutyl methanol 1056.81
    2-phenylethanol 1524.06
    styrene 1388.42
    dioctyl adipate 744.87
    dimethyl sulfate 990.94
    ethyl butyrate 4752.63
    methyl lactate 1271.91
    butyl lactate 1057.09
    diethyl carbonate 1706.15
    propanediol butyl ether 1263.89
    triethyl orthoformate 1864.54
    p-tert-butyltoluene 409.08
    methyl 4-tert-butylbenzoate 656.43
    morpholine 21632.9
    tert-butylamine 7827.06
    n-dodecanol 395.63
    dimethoxymethane 10988.91
    ethylene carbonate 1822.84
    cyrene 605.54
    2-ethoxyethyl acetate 3059.72
    2-ethylhexyl acetate 3637.21
    1,2,4-trichlorobenzene 1090.29
    4-methylpyridine 5622.99
    dibutyl ether 3961.8
    2,6-dimethyl-4-heptanol 1056.81
    DEF 8771.98
    dimethyl isosorbide 1679.69
    tetrachloroethylene 3699.59
    eugenol 626.17
    triacetin 1108.01
    span 80 976.25
    1,4-butanediol 1106.31
    1,1-dichloroethane 10757.13
    2-methyl-1-pentanol 3961.12
    methyl formate 1761.2
    2-methyl-1-butanol 6444.46
    n-decane 146.33
    butyronitrile 10886.41
    3,7-dimethyl-1-octanol 1167.7
    1-chlorooctane 727.32
    1-chlorotetradecane 199.25
    n-nonane 164.39
    undecane 93.48
    tert-butylcyclohexane 324.32
    cyclooctane 251.22
    cyclopentanol 3259.21
    tetrahydropyran 20802.84
    tert-amyl methyl ether 8164.66
    2,5,8-trioxanonane 2166.27
    1-hexene 6839.9
    2-isopropoxyethanol 4434.66
    2,2,2-trifluoroethanol 277.5
    methyl butyrate 7716.01

    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