Hexyl Formate

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  • Identifiers

    CAS number
    629-33-4

    Molecular formula
    C7H14O2

    SMILES
    CCCCCCOC=O

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 95.22%
    Green 91.58%
    Sweet 71.54%
    Apple 67.51%
    Banana 59.01%
    Fresh 57.76%
    Waxy 56.04%
    Vegetable 47.85%
    Ethereal 47.22%
    Pear 46.63%

     

    Flavor
    Green 72.22%
    Fruity 63.6%
    Sweet 51.73%
    Apple 49.99%
    Waxy 49.39%
    Herbal 44.44%
    Fresh 42.4%
    Earthy 41.8%
    Banana 41.14%
    Rose 38.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.15 (weak base)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -62.6 °C

    Boiling point

    • 155.00 to 156.00 °C. @ 760.00 mm Hg

    Flash point

    • 43.63 ˚C est.

    Solubility expt.

    • very slightly
    • miscible with alcohol, ether; slightly soluble in water

  • Synonyms

    • Hexyl formate
    • n-Hexyl formate
    • 629-33-4
    • FORMIC ACID, HEXYL ESTER
    • n-Hexyl methanoate
    • Hexyl methanoate
    • Formic Acid Hexyl Ester
    • Hexyl formiate
    • FEMA No. 2570
    • UNII-9GPU7PGV1G
    • 9GPU7PGV1G
    • NSC 4780
    • EINECS 211-087-1
    • BRN 1701629
    • NSC-4780
    • HEXYL FORMATE [FHFI]
    • DTXSID8060870
    • FEMA 2570
    • HEXYLFORMATE
    • dioxanone n
    • hexyl ormate
    • Hexyl formic acid
    • MFCD00046146
    • SCHEMBL59493
    • Hexyl formate, >=97%, FG
    • CHEMBL2270391
    • DTXCID3043572
    • NSC4780
    • CHEBI:179998
    • AKOS015902384
    • LS-13342
    • DB-003683
    • H1271
    • NS00012608
    • Q3077504
    • 211-087-1

  • Applications

    Hexyl formate (CAS 629-33-4) is a sweet-fruity ester widely employed in the flavor and fragrance industry (imparting green-apple, pear, strawberry notes and light wine nuances to chewing gum, soft drinks, confectionery and yogurt), in high-end perfumes and cosmetics to provide a fresh green smoothness, in aromatic tobacco blends, while also functioning as a medium-evaporation solvent for coatings, inks, cleaners and pharmaceutical extraction processes, as an intermediate for the synthesis of higher esters, agrochemicals, surfactants and plasticizer additives, being investigated as an oxygenated component in biofuels and used as a reference standard in chromatography and aroma quality control.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3963.49
    methanol 5285.52
    isopropanol 2470.96
    water 0.5
    ethyl acetate 3202.34
    n-propanol 2476.37
    acetone 6954.61
    n-butanol 2149.39
    acetonitrile 2513.44
    DMF 4703.61
    toluene 662.35
    isobutanol 1658.74
    1,4-dioxane 2759.55
    methyl acetate 2157.05
    THF 5317.79
    2-butanone 3389.47
    n-pentanol 1269.8
    sec-butanol 1749.18
    n-hexane 274.29
    ethylene glycol 571.27
    NMP 3276.14
    cyclohexane 339.67
    DMSO 7827.14
    n-butyl acetate 2074.52
    n-octanol 391.0
    chloroform 3354.61
    n-propyl acetate 1736.63
    acetic acid 3771.61
    dichloromethane 3943.13
    cyclohexanone 4215.08
    propylene glycol 768.98
    isopropyl acetate 1583.16
    DMAc 1689.56
    2-ethoxyethanol 1624.63
    isopentanol 1749.26
    n-heptane 110.98
    ethyl formate 1572.2
    1,2-dichloroethane 3458.89
    n-hexanol 1289.9
    2-methoxyethanol 3825.81
    isobutyl acetate 868.13
    tetrachloromethane 557.61
    n-pentyl acetate 843.36
    transcutol 5798.82
    n-heptanol 374.01
    ethylbenzene 336.41
    MIBK 1268.34
    2-propoxyethanol 2027.74
    tert-butanol 2686.43
    MTBE 1926.12
    2-butoxyethanol 861.25
    propionic acid 2253.15
    o-xylene 355.67
    formic acid 1045.23
    diethyl ether 2245.79
    m-xylene 452.51
    p-xylene 435.92
    chlorobenzene 1118.81
    dimethyl carbonate 514.18
    n-octane 38.24
    formamide 1693.09
    cyclopentanone 5161.45
    2-pentanone 3069.97
    anisole 764.51
    cyclopentyl methyl ether 2666.39
    gamma-butyrolactone 5093.38
    1-methoxy-2-propanol 2578.44
    pyridine 2765.37
    3-pentanone 1634.43
    furfural 2917.86
    n-dodecane 24.42
    diethylene glycol 1426.95
    diisopropyl ether 508.27
    tert-amyl alcohol 1820.53
    acetylacetone 2778.83
    n-hexadecane 29.04
    acetophenone 736.0
    methyl propionate 1977.08
    isopentyl acetate 1538.72
    trichloroethylene 5428.81
    n-nonanol 318.87
    cyclohexanol 1825.13
    benzyl alcohol 688.89
    2-ethylhexanol 693.09
    isooctanol 306.84
    dipropyl ether 914.29
    1,2-dichlorobenzene 993.01
    ethyl lactate 507.94
    propylene carbonate 1982.36
    n-methylformamide 2848.61
    2-pentanol 1302.15
    n-pentane 187.09
    1-propoxy-2-propanol 1559.39
    1-methoxy-2-propyl acetate 1442.63
    2-(2-methoxypropoxy) propanol 771.08
    mesitylene 291.36
    ε-caprolactone 2803.06
    p-cymene 222.13
    epichlorohydrin 4602.64
    1,1,1-trichloroethane 2597.16
    2-aminoethanol 1311.01
    morpholine-4-carbaldehyde 2446.27
    sulfolane 5664.22
    2,2,4-trimethylpentane 78.9
    2-methyltetrahydrofuran 4214.53
    n-hexyl acetate 1095.82
    isooctane 72.09
    2-(2-butoxyethoxy)ethanol 1242.03
    sec-butyl acetate 993.44
    tert-butyl acetate 1627.46
    decalin 128.7
    glycerin 929.42
    diglyme 2108.47
    acrylic acid 1831.94
    isopropyl myristate 310.0
    n-butyric acid 3452.46
    acetyl acetate 1423.25
    di(2-ethylhexyl) phthalate 293.89
    ethyl propionate 1237.47
    nitromethane 5707.27
    1,2-diethoxyethane 1721.79
    benzonitrile 1068.97
    trioctyl phosphate 218.75
    1-bromopropane 1784.73
    gamma-valerolactone 4465.74
    n-decanol 216.52
    triethyl phosphate 345.18
    4-methyl-2-pentanol 590.19
    propionitrile 1872.8
    vinylene carbonate 1600.74
    1,1,2-trichlorotrifluoroethane 2678.27
    DMS 794.41
    cumene 224.98
    2-octanol 281.53
    2-hexanone 1800.97
    octyl acetate 395.36
    limonene 402.79
    1,2-dimethoxyethane 2673.58
    ethyl orthosilicate 344.48
    tributyl phosphate 337.34
    diacetone alcohol 1754.35
    N,N-dimethylaniline 446.1
    acrylonitrile 2426.32
    aniline 1065.51
    1,3-propanediol 1864.98
    bromobenzene 1202.38
    dibromomethane 2590.96
    1,1,2,2-tetrachloroethane 3826.78
    2-methyl-cyclohexyl acetate 676.91
    tetrabutyl urea 402.48
    diisobutyl methanol 378.91
    2-phenylethanol 715.44
    styrene 513.77
    dioctyl adipate 516.9
    dimethyl sulfate 936.22
    ethyl butyrate 1099.92
    methyl lactate 780.84
    butyl lactate 695.2
    diethyl carbonate 592.42
    propanediol butyl ether 942.16
    triethyl orthoformate 607.21
    p-tert-butyltoluene 220.66
    methyl 4-tert-butylbenzoate 540.45
    morpholine 4278.56
    tert-butylamine 1520.58
    n-dodecanol 156.13
    dimethoxymethane 1984.97
    ethylene carbonate 1337.98
    cyrene 631.33
    2-ethoxyethyl acetate 1161.5
    2-ethylhexyl acetate 1081.3
    1,2,4-trichlorobenzene 1083.39
    4-methylpyridine 2351.58
    dibutyl ether 711.03
    2,6-dimethyl-4-heptanol 378.91
    DEF 2613.25
    dimethyl isosorbide 1313.73
    tetrachloroethylene 2731.21
    eugenol 594.44
    triacetin 848.25
    span 80 771.09
    1,4-butanediol 570.55
    1,1-dichloroethane 3159.95
    2-methyl-1-pentanol 1041.09
    methyl formate 1680.68
    2-methyl-1-butanol 1465.71
    n-decane 47.32
    butyronitrile 2182.1
    3,7-dimethyl-1-octanol 444.72
    1-chlorooctane 276.51
    1-chlorotetradecane 89.7
    n-nonane 51.27
    undecane 32.21
    tert-butylcyclohexane 124.37
    cyclooctane 83.53
    cyclopentanol 2319.63
    tetrahydropyran 4028.82
    tert-amyl methyl ether 1165.44
    2,5,8-trioxanonane 1283.47
    1-hexene 1015.75
    2-isopropoxyethanol 1084.69
    2,2,2-trifluoroethanol 824.86
    methyl butyrate 1943.92

    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