Hexanoic anhydride

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  • Identifiers

    CAS number
    2051-49-2

    Molecular formula
    C12H22O3

    SMILES
    CCCCCC(=O)OC(=O)CCCCC

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Fruity 86.76%
    Fatty 63.86%
    Green 58.02%
    Winey 53.11%
    Cheesy 52.58%
    Waxy 51.19%
    Sour 45.25%
    Oily 43.68%
    Pineapple 41.75%
    Dairy 39.06%

     

    Flavor
    Fruity 68.77%
    Cheese 50.48%
    Fatty 49.22%
    Green 43.17%
    Waxy 39.37%
    Oily 39.08%
    Pineapple 38.65%
    Sweet 34.17%
    Tropical 32.29%
    Rancid 30.57%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.29 (neutral)

    Molecular weight
    214.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    260°C

    Flash point

    • 117.1 ˚C est.

  • Synonyms

    • Hexanoic anhydride
    • 2051-49-2
    • hexanoyl hexanoate
    • Caproic anhydride
    • Hexanoic acid, 1,1'-anhydride
    • Hexanoic acid, anhydride
    • n-Hexanoic anhydride
    • Caproic acid anhydride
    • Capronic acid anhydride
    • Capronic anhydride
    • Hexanoyl anhydride
    • n-Hexanoic acid anhydride
    • GG70Y8LTBY
    • EINECS 218-121-4
    • AI3-06132
    • DTXSID20870929
    • EC 218-121-4
    • RefChem:787419
    • Hexanoic acid, 1,1'anhydride
    • DTXCID30818610
    • 218-121-4
    • HexanoicAnhydride
    • hexanoic acid anhydride
    • MFCD00009509
    • n-Caproic anhydride
    • UNII-GG70Y8LTBY
    • Hexanoic anhydride, 97%
    • hexanoic acid hexanoyl ester
    • SCHEMBL1783
    • orb2939587
    • AKOS015950716
    • FH35913
    • HY-W127410
    • AS-18084
    • CS-0185644
    • Hexanoic anhydride, purum, >=97.0% (GC)
    • NS00003838
    • F87206
    • Q27279092
    • 2051-49-2

  • Applications

    Hexanoic anhydride, CAS 2051-49-2, is a reactive acylating agent used to install hexanoyl groups by acylating alcohols to form hexanoate esters and amines to form hexanamides, serving as an important intermediate in the manufacture of pharmaceuticals, agrochemicals, and specialty chemicals. It is also employed in polymer and plastics chemistry to introduce hexanoyl functionality into monomers or polymers, and can participate in the synthesis of fragrance and flavor compounds where hexanoyl substitution is desired. In coatings and inks, it may be used as an acylating reagent to prepare esters or modify resin formulations. Use is subject to local regulations and formulation considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1037.45
    methanol 1150.36
    isopropanol 828.41
    water 0.23
    ethyl acetate 1467.99
    n-propanol 682.22
    acetone 3093.78
    n-butanol 720.14
    acetonitrile 1115.03
    DMF 5126.16
    toluene 894.3
    isobutanol 612.53
    1,4-dioxane 1779.85
    methyl acetate 1278.73
    THF 4715.48
    2-butanone 1741.64
    n-pentanol 505.03
    sec-butanol 662.93
    n-hexane 142.98
    ethylene glycol 163.42
    NMP 6035.75
    cyclohexane 285.66
    DMSO 4549.0
    n-butyl acetate 1151.91
    n-octanol 234.09
    chloroform 3852.87
    n-propyl acetate 860.08
    acetic acid 1671.65
    dichloromethane 3994.34
    cyclohexanone 3789.75
    propylene glycol 298.8
    isopropyl acetate 1075.52
    DMAc 3707.23
    2-ethoxyethanol 738.05
    isopentanol 740.24
    n-heptane 48.05
    ethyl formate 844.64
    1,2-dichloroethane 3207.15
    n-hexanol 499.75
    2-methoxyethanol 1530.65
    isobutyl acetate 579.88
    tetrachloromethane 398.81
    n-pentyl acetate 709.53
    transcutol 2836.66
    n-heptanol 212.54
    ethylbenzene 389.57
    MIBK 1013.82
    2-propoxyethanol 974.83
    tert-butanol 1084.44
    MTBE 1061.83
    2-butoxyethanol 521.99
    propionic acid 1005.69
    o-xylene 475.82
    formic acid 391.91
    diethyl ether 983.36
    m-xylene 536.53
    p-xylene 580.68
    chlorobenzene 1533.65
    dimethyl carbonate 593.25
    n-octane 24.82
    formamide 757.0
    cyclopentanone 4666.97
    2-pentanone 1702.03
    anisole 810.78
    cyclopentyl methyl ether 1904.81
    gamma-butyrolactone 4771.73
    1-methoxy-2-propanol 1218.17
    pyridine 2564.48
    3-pentanone 1197.58
    furfural 2999.37
    n-dodecane 21.7
    diethylene glycol 622.99
    diisopropyl ether 337.29
    tert-amyl alcohol 861.8
    acetylacetone 2399.44
    n-hexadecane 26.55
    acetophenone 965.25
    methyl propionate 1260.62
    isopentyl acetate 1105.94
    trichloroethylene 5601.12
    n-nonanol 210.7
    cyclohexanol 1069.96
    benzyl alcohol 622.63
    2-ethylhexanol 333.58
    isooctanol 195.2
    dipropyl ether 402.34
    1,2-dichlorobenzene 1395.81
    ethyl lactate 380.72
    propylene carbonate 2214.21
    n-methylformamide 1550.29
    2-pentanol 559.22
    n-pentane 98.55
    1-propoxy-2-propanol 705.49
    1-methoxy-2-propyl acetate 1062.9
    2-(2-methoxypropoxy) propanol 618.58
    mesitylene 334.4
    ε-caprolactone 2734.88
    p-cymene 198.33
    epichlorohydrin 4127.66
    1,1,1-trichloroethane 2544.77
    2-aminoethanol 395.22
    morpholine-4-carbaldehyde 3126.67
    sulfolane 5815.33
    2,2,4-trimethylpentane 62.4
    2-methyltetrahydrofuran 2954.41
    n-hexyl acetate 968.02
    isooctane 46.63
    2-(2-butoxyethoxy)ethanol 828.23
    sec-butyl acetate 657.69
    tert-butyl acetate 1284.53
    decalin 143.39
    glycerin 387.58
    diglyme 1584.48
    acrylic acid 926.31
    isopropyl myristate 311.12
    n-butyric acid 1591.06
    acetyl acetate 1125.95
    di(2-ethylhexyl) phthalate 342.35
    ethyl propionate 823.96
    nitromethane 3049.98
    1,2-diethoxyethane 941.81
    benzonitrile 1055.37
    trioctyl phosphate 220.95
    1-bromopropane 1420.33
    gamma-valerolactone 4583.06
    n-decanol 150.2
    triethyl phosphate 333.44
    4-methyl-2-pentanol 343.29
    propionitrile 874.27
    vinylene carbonate 1682.4
    1,1,2-trichlorotrifluoroethane 2102.3
    DMS 915.39
    cumene 251.6
    2-octanol 172.77
    2-hexanone 963.1
    octyl acetate 397.05
    limonene 373.38
    1,2-dimethoxyethane 1697.91
    ethyl orthosilicate 297.85
    tributyl phosphate 347.14
    diacetone alcohol 1247.37
    N,N-dimethylaniline 603.31
    acrylonitrile 1226.76
    aniline 914.67
    1,3-propanediol 663.05
    bromobenzene 1753.43
    dibromomethane 2676.06
    1,1,2,2-tetrachloroethane 4601.71
    2-methyl-cyclohexyl acetate 611.99
    tetrabutyl urea 458.12
    diisobutyl methanol 217.22
    2-phenylethanol 577.29
    styrene 563.59
    dioctyl adipate 547.72
    dimethyl sulfate 1204.73
    ethyl butyrate 668.05
    methyl lactate 632.55
    butyl lactate 565.78
    diethyl carbonate 450.76
    propanediol butyl ether 560.05
    triethyl orthoformate 432.83
    p-tert-butyltoluene 196.58
    methyl 4-tert-butylbenzoate 679.11
    morpholine 2600.23
    tert-butylamine 674.7
    n-dodecanol 115.95
    dimethoxymethane 1626.6
    ethylene carbonate 1423.97
    cyrene 697.23
    2-ethoxyethyl acetate 915.14
    2-ethylhexyl acetate 811.6
    1,2,4-trichlorobenzene 1647.34
    4-methylpyridine 2673.44
    dibutyl ether 444.19
    2,6-dimethyl-4-heptanol 217.22
    DEF 2268.4
    dimethyl isosorbide 1294.66
    tetrachloroethylene 2460.07
    eugenol 611.16
    triacetin 829.64
    span 80 637.61
    1,4-butanediol 245.44
    1,1-dichloroethane 2777.17
    2-methyl-1-pentanol 504.1
    methyl formate 1045.48
    2-methyl-1-butanol 644.9
    n-decane 36.02
    butyronitrile 1089.51
    3,7-dimethyl-1-octanol 296.35
    1-chlorooctane 218.87
    1-chlorotetradecane 87.87
    n-nonane 34.32
    undecane 26.44
    tert-butylcyclohexane 106.34
    cyclooctane 67.64
    cyclopentanol 1317.02
    tetrahydropyran 2324.43
    tert-amyl methyl ether 810.53
    2,5,8-trioxanonane 1041.55
    1-hexene 487.86
    2-isopropoxyethanol 526.22
    2,2,2-trifluoroethanol 473.87
    methyl butyrate 1269.34

    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