4-Hexylbenzoic acid

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  • Identifiers

    CAS number
    21643-38-9

    Molecular formula
    C13H18O2

    SMILES
    CCCCCCC1=CC=C(C=C1)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fatty 57.23%
    Waxy 51.33%
    Floral 47.65%
    Balsamic 47.57%
    Sweet 43.13%
    Herbal 38.97%
    Green 37.14%
    Oily 35.2%
    Animal 34.59%
    Spicy 31.55%

     

    Flavor
    Fatty 45.7%
    Waxy 44.87%
    Sweet 36.48%
    Herbal 36.18%
    Woody 34.95%
    Oily 34.34%
    Balsam 32.16%
    Creamy 29.12%
    Fresh 28.94%
    Mild 28.43%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    7.78 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    329°C

    Flash point

    • 165.45 ˚C est.

  • Synonyms

    • 4-Hexylbenzoic acid
    • Benzoic acid, 4-hexyl-
    • 4-n-Hexylbenzoic acid
    • p-Hexylbenzoic acid
    • p-n-Hexylbenzoic acid
    • BENZOIC ACID, p-HEXYL-
    • VF567YY01P
    • EINECS 244-490-6
    • NSC 172887
    • NSC-172887
    • BRN 2046454
    • UNII-VF567YY01P
    • DTXSID7066720
    • 4-09-00-01934 (Beilstein Handbook Reference)
    • RefChem:99105
    • DTXCID8036526
    • 244-490-6
    • CPEPWESLFZVUEP-UHFFFAOYSA-N
    • 21643-38-9
    • MFCD00013997
    • para-n-hexyl benzoic acid
    • ?-Hexylbenzoic acid
    • 4n-hexylbenzoic acid
    • Maybridge1_002028
    • SCHEMBL503506
    • CHEMBL390624
    • SCHEMBL9100795
    • SCHEMBL10012107
    • HMS547E04
    • NSC172887
    • SBB017519
    • AKOS002685622
    • CCG-236301
    • CS-W015311
    • FH56804
    • 4-Hexylbenzoic acid, liquid crystal, 99%
    • H0829
    • NS00026930
    • ST50319391
    • D90955
    • F210616
    • 21643-38-9

  • Applications

    4-Hexylbenzoic acid (CAS 21643-38-9) is a versatile building block in organic synthesis, commonly used to prepare aryl benzoic acid esters, amides, and other derivatives. In practice, typical applications include: serving as a precursor for fragrance compounds and aromatic derivatives used in perfumery and cosmetics; acting as a core or starting material for aryl polymers and liquid-crystal materials with a long hexyl chain to tune flexibility and solubility; providing benzoate esters with long alkyl chains as plasticizers or coating/ink additives; and functioning as an intermediate in pharmaceutical synthesis under appropriate regulatory and process conditions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7448.66
    methanol 8507.8
    isopropanol 3040.21
    water 0.05
    ethyl acetate 5116.01
    n-propanol 6017.02
    acetone 3847.39
    n-butanol 3205.85
    acetonitrile 2084.58
    DMF 7787.89
    toluene 579.98
    isobutanol 2650.94
    1,4-dioxane 1931.27
    methyl acetate 2563.94
    THF 2705.17
    2-butanone 4461.03
    n-pentanol 1932.89
    sec-butanol 2635.34
    n-hexane 99.56
    ethylene glycol 292.72
    NMP 2360.67
    cyclohexane 43.19
    DMSO 5498.1
    n-butyl acetate 1600.11
    n-octanol 158.97
    chloroform 1282.66
    n-propyl acetate 1600.76
    acetic acid 841.95
    dichloromethane 1702.05
    cyclohexanone 2581.17
    propylene glycol 628.56
    isopropyl acetate 2071.3
    DMAc 3544.43
    2-ethoxyethanol 2640.25
    isopentanol 2048.36
    n-heptane 15.52
    ethyl formate 802.66
    1,2-dichloroethane 2301.79
    n-hexanol 1291.52
    2-methoxyethanol 5500.39
    isobutyl acetate 808.6
    tetrachloromethane 120.15
    n-pentyl acetate 519.82
    transcutol 5378.46
    n-heptanol 283.68
    ethylbenzene 263.6
    MIBK 1621.71
    2-propoxyethanol 2412.29
    tert-butanol 2776.01
    MTBE 4177.02
    2-butoxyethanol 714.96
    propionic acid 1295.35
    o-xylene 289.35
    formic acid 313.35
    diethyl ether 4923.6
    m-xylene 400.08
    p-xylene 248.96
    chlorobenzene 566.14
    dimethyl carbonate 625.96
    n-octane 7.47
    formamide 1214.94
    cyclopentanone 2900.22
    2-pentanone 4299.31
    anisole 774.42
    cyclopentyl methyl ether 2467.66
    gamma-butyrolactone 2361.77
    1-methoxy-2-propanol 3966.86
    pyridine 1763.73
    3-pentanone 2647.07
    furfural 1101.71
    n-dodecane 5.79
    diethylene glycol 1152.57
    diisopropyl ether 757.21
    tert-amyl alcohol 2358.13
    acetylacetone 2247.94
    n-hexadecane 6.96
    acetophenone 599.02
    methyl propionate 4062.4
    isopentyl acetate 1304.8
    trichloroethylene 2702.53
    n-nonanol 151.27
    cyclohexanol 1139.63
    benzyl alcohol 587.99
    2-ethylhexanol 455.67
    isooctanol 239.57
    dipropyl ether 737.85
    1,2-dichlorobenzene 421.26
    ethyl lactate 366.86
    propylene carbonate 839.1
    n-methylformamide 4052.55
    2-pentanol 1946.28
    n-pentane 61.68
    1-propoxy-2-propanol 1455.3
    1-methoxy-2-propyl acetate 1617.06
    2-(2-methoxypropoxy) propanol 524.05
    mesitylene 198.9
    ε-caprolactone 1917.91
    p-cymene 93.89
    epichlorohydrin 3602.49
    1,1,1-trichloroethane 960.0
    2-aminoethanol 1804.92
    morpholine-4-carbaldehyde 2163.67
    sulfolane 2357.6
    2,2,4-trimethylpentane 41.76
    2-methyltetrahydrofuran 3004.88
    n-hexyl acetate 584.68
    isooctane 41.08
    2-(2-butoxyethoxy)ethanol 930.3
    sec-butyl acetate 1088.78
    tert-butyl acetate 1923.17
    decalin 42.5
    glycerin 561.58
    diglyme 1747.61
    acrylic acid 587.56
    isopropyl myristate 167.22
    n-butyric acid 2077.0
    acetyl acetate 760.72
    di(2-ethylhexyl) phthalate 132.87
    ethyl propionate 1390.85
    nitromethane 2445.54
    1,2-diethoxyethane 2086.57
    benzonitrile 561.41
    trioctyl phosphate 100.34
    1-bromopropane 1358.28
    gamma-valerolactone 3246.03
    n-decanol 114.09
    triethyl phosphate 174.98
    4-methyl-2-pentanol 673.97
    propionitrile 2041.92
    vinylene carbonate 626.25
    1,1,2-trichlorotrifluoroethane 1250.94
    DMS 509.98
    cumene 146.99
    2-octanol 155.4
    2-hexanone 1819.59
    octyl acetate 212.75
    limonene 179.26
    1,2-dimethoxyethane 2919.68
    ethyl orthosilicate 192.02
    tributyl phosphate 150.66
    diacetone alcohol 1836.9
    N,N-dimethylaniline 404.76
    acrylonitrile 1881.69
    aniline 972.49
    1,3-propanediol 2008.13
    bromobenzene 552.91
    dibromomethane 1085.73
    1,1,2,2-tetrachloroethane 2059.41
    2-methyl-cyclohexyl acetate 386.03
    tetrabutyl urea 200.47
    diisobutyl methanol 211.16
    2-phenylethanol 522.29
    styrene 380.94
    dioctyl adipate 227.94
    dimethyl sulfate 784.27
    ethyl butyrate 759.55
    methyl lactate 735.41
    butyl lactate 386.43
    diethyl carbonate 326.04
    propanediol butyl ether 537.76
    triethyl orthoformate 364.56
    p-tert-butyltoluene 99.59
    methyl 4-tert-butylbenzoate 303.76
    morpholine 4810.24
    tert-butylamine 1429.82
    n-dodecanol 80.31
    dimethoxymethane 4994.37
    ethylene carbonate 586.5
    cyrene 405.54
    2-ethoxyethyl acetate 955.19
    2-ethylhexyl acetate 858.15
    1,2,4-trichlorobenzene 503.31
    4-methylpyridine 2087.65
    dibutyl ether 398.1
    2,6-dimethyl-4-heptanol 211.16
    DEF 4836.54
    dimethyl isosorbide 812.51
    tetrachloroethylene 1083.72
    eugenol 325.83
    triacetin 394.88
    span 80 360.31
    1,4-butanediol 526.48
    1,1-dichloroethane 1909.72
    2-methyl-1-pentanol 1359.86
    methyl formate 974.46
    2-methyl-1-butanol 2252.77
    n-decane 10.0
    butyronitrile 1796.79
    3,7-dimethyl-1-octanol 248.85
    1-chlorooctane 94.17
    1-chlorotetradecane 31.13
    n-nonane 9.07
    undecane 7.41
    tert-butylcyclohexane 51.6
    cyclooctane 14.98
    cyclopentanol 1112.55
    tetrahydropyran 2843.1
    tert-amyl methyl ether 2316.05
    2,5,8-trioxanonane 871.21
    1-hexene 906.92
    2-isopropoxyethanol 1528.3
    2,2,2-trifluoroethanol 167.77
    methyl butyrate 1731.81

    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