Pentanoic acid, 4-hexenyl ester

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  • Identifiers

    CAS number
    903552-55-6

    Molecular formula
    C11H20O2

    SMILES
    CCCCC(=O)OCCCC=CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 89.45%
    Green 80.08%
    Apple 61.02%
    Tropical 60.35%
    Pineapple 51.08%
    Waxy 47.36%
    Pear 46.58%
    Winey 40.05%
    Herbal 39.81%
    Fresh 37.19%

     

    Flavor
    Green 75.77%
    Fruity 73.12%
    Apple 56.14%
    Pear 47.11%
    Tropical 45.1%
    Fresh 43.5%
    Waxy 39.64%
    Pineapple 38.43%
    Grassy 31.14%
    Fruit 30.97%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.22 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    221°C

    Flash point

    • 96.27 ˚C est.

  • Synonyms

    • Pentanoic acid, 4-hexenyl ester
    • 903552-55-6
    • DTXSID20338433
    • HEX-4-EN-1-YL PENTANOATE
    • 903552-55-6

  • Applications

    Pentanoic acid, 4-hexenyl ester (CAS 903552-55-6) is an allyl ester that can act as a reactive monomer or crosslinking agent in UV-curable coatings, inks and adhesives, enabling network formation through its terminal C=C bond; it can also function as a plasticizer or processing aid in polymer formulations to improve flexibility and processability; it serves as a synthesis intermediate for allyl-functional polymers and specialty monomers used in coatings and adhesives; and it may be evaluated for use in cosmetics and personal care formulations as a fragrance ingredient or intermediate.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2904.35
    methanol 3138.34
    isopropanol 2118.62
    water 0.25
    ethyl acetate 1841.64
    n-propanol 1996.02
    acetone 2588.46
    n-butanol 1953.7
    acetonitrile 1782.37
    DMF 2403.58
    toluene 889.73
    isobutanol 1568.26
    1,4-dioxane 2326.61
    methyl acetate 1292.36
    THF 2772.69
    2-butanone 1771.73
    n-pentanol 1469.9
    sec-butanol 1900.14
    n-hexane 604.09
    ethylene glycol 244.96
    NMP 1641.92
    cyclohexane 742.56
    DMSO 2616.81
    n-butyl acetate 1683.89
    n-octanol 629.23
    chloroform 4128.72
    n-propyl acetate 1157.31
    acetic acid 1702.66
    dichloromethane 3797.15
    cyclohexanone 2516.11
    propylene glycol 468.31
    isopropyl acetate 1114.11
    DMAc 1570.0
    2-ethoxyethanol 1185.65
    isopentanol 1697.52
    n-heptane 228.42
    ethyl formate 909.08
    1,2-dichloroethane 2519.01
    n-hexanol 1563.4
    2-methoxyethanol 1747.96
    isobutyl acetate 737.17
    tetrachloromethane 628.91
    n-pentyl acetate 873.02
    transcutol 3889.86
    n-heptanol 533.33
    ethylbenzene 558.78
    MIBK 920.58
    2-propoxyethanol 1617.54
    tert-butanol 2417.54
    MTBE 2066.58
    2-butoxyethanol 816.86
    propionic acid 1106.22
    o-xylene 531.27
    formic acid 345.43
    diethyl ether 2271.88
    m-xylene 586.25
    p-xylene 685.66
    chlorobenzene 1224.51
    dimethyl carbonate 332.77
    n-octane 94.19
    formamide 446.42
    cyclopentanone 2064.78
    2-pentanone 1669.3
    anisole 875.08
    cyclopentyl methyl ether 1533.56
    gamma-butyrolactone 1847.03
    1-methoxy-2-propanol 1401.75
    pyridine 2103.35
    3-pentanone 1045.24
    furfural 1458.09
    n-dodecane 69.22
    diethylene glycol 869.14
    diisopropyl ether 570.68
    tert-amyl alcohol 1977.44
    acetylacetone 1374.98
    n-hexadecane 80.7
    acetophenone 783.86
    methyl propionate 1037.05
    isopentyl acetate 1363.27
    trichloroethylene 3744.52
    n-nonanol 525.16
    cyclohexanol 1742.41
    benzyl alcohol 753.7
    2-ethylhexanol 902.64
    isooctanol 459.66
    dipropyl ether 949.37
    1,2-dichlorobenzene 984.34
    ethyl lactate 403.18
    propylene carbonate 1092.42
    n-methylformamide 991.82
    2-pentanol 1505.24
    n-pentane 382.14
    1-propoxy-2-propanol 1233.39
    1-methoxy-2-propyl acetate 1011.8
    2-(2-methoxypropoxy) propanol 797.6
    mesitylene 390.51
    ε-caprolactone 1851.73
    p-cymene 322.61
    epichlorohydrin 2377.26
    1,1,1-trichloroethane 2244.59
    2-aminoethanol 677.21
    morpholine-4-carbaldehyde 1470.82
    sulfolane 2066.96
    2,2,4-trimethylpentane 161.59
    2-methyltetrahydrofuran 2489.36
    n-hexyl acetate 1186.22
    isooctane 133.31
    2-(2-butoxyethoxy)ethanol 1124.16
    sec-butyl acetate 797.81
    tert-butyl acetate 1069.64
    decalin 273.9
    glycerin 485.15
    diglyme 1869.08
    acrylic acid 832.55
    isopropyl myristate 427.35
    n-butyric acid 2048.24
    acetyl acetate 931.56
    di(2-ethylhexyl) phthalate 371.15
    ethyl propionate 916.05
    nitromethane 1964.8
    1,2-diethoxyethane 1576.82
    benzonitrile 1072.58
    trioctyl phosphate 273.19
    1-bromopropane 2060.08
    gamma-valerolactone 2119.74
    n-decanol 373.64
    triethyl phosphate 362.65
    4-methyl-2-pentanol 710.36
    propionitrile 1445.09
    vinylene carbonate 968.57
    1,1,2-trichlorotrifluoroethane 1498.51
    DMS 659.18
    cumene 357.15
    2-octanol 433.18
    2-hexanone 1290.62
    octyl acetate 527.6
    limonene 561.24
    1,2-dimethoxyethane 2036.14
    ethyl orthosilicate 378.1
    tributyl phosphate 364.19
    diacetone alcohol 994.94
    N,N-dimethylaniline 599.06
    acrylonitrile 1437.6
    aniline 981.76
    1,3-propanediol 1044.08
    bromobenzene 1369.47
    dibromomethane 2899.17
    1,1,2,2-tetrachloroethane 3264.29
    2-methyl-cyclohexyl acetate 683.68
    tetrabutyl urea 463.05
    diisobutyl methanol 448.09
    2-phenylethanol 774.54
    styrene 788.64
    dioctyl adipate 572.08
    dimethyl sulfate 478.5
    ethyl butyrate 940.85
    methyl lactate 443.11
    butyl lactate 597.18
    diethyl carbonate 581.37
    propanediol butyl ether 786.26
    triethyl orthoformate 585.07
    p-tert-butyltoluene 300.18
    methyl 4-tert-butylbenzoate 634.97
    morpholine 3040.57
    tert-butylamine 1665.4
    n-dodecanol 278.99
    dimethoxymethane 1209.69
    ethylene carbonate 853.6
    cyrene 575.73
    2-ethoxyethyl acetate 965.02
    2-ethylhexyl acetate 1012.9
    1,2,4-trichlorobenzene 1060.7
    4-methylpyridine 2082.28
    dibutyl ether 970.21
    2,6-dimethyl-4-heptanol 448.09
    DEF 1621.18
    dimethyl isosorbide 1095.26
    tetrachloroethylene 2024.89
    eugenol 655.14
    triacetin 824.84
    span 80 813.93
    1,4-butanediol 490.6
    1,1-dichloroethane 2628.84
    2-methyl-1-pentanol 1265.9
    methyl formate 622.9
    2-methyl-1-butanol 1536.69
    n-decane 126.36
    butyronitrile 1966.23
    3,7-dimethyl-1-octanol 619.84
    1-chlorooctane 497.1
    1-chlorotetradecane 176.94
    n-nonane 135.59
    undecane 89.05
    tert-butylcyclohexane 233.38
    cyclooctane 177.28
    cyclopentanol 1429.41
    tetrahydropyran 3302.69
    tert-amyl methyl ether 1277.6
    2,5,8-trioxanonane 1284.25
    1-hexene 1597.07
    2-isopropoxyethanol 938.31
    2,2,2-trifluoroethanol 334.84
    methyl butyrate 1363.63

    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