Isovaleric anhydride

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  • Identifiers

    CAS number
    1468-39-9

    Molecular formula
    C10H18O3

    SMILES
    CC(C)CC(=O)OC(=O)CC(C)C

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Fruity 89.19%
    Apple 54.78%
    Cheesy 47.54%
    Winey 44.31%
    Sour 43.41%
    Pineapple 41.57%
    Sweet 37.5%
    Green 34.08%
    Fatty 33.26%
    Fermented 32.52%

     

    Flavor
    Fruity 83.62%
    Pineapple 39.45%
    Green 37.82%
    Tropical 37.24%
    Berry 34.72%
    Cheese 33.67%
    Apple 32.55%
    Sweet 31.03%
    Animal 25.27%
    Ripe 24.58%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.23 (neutral)

    Molecular weight
    186.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    219°C

    Flash point

    • 82.89 ˚C est.

  • Synonyms

    • Isovaleric anhydride
    • 1468-39-9
    • 3-methylbutanoic anhydride
    • 3-methylbutanoyl 3-methylbutanoate
    • Butanoic acid, 3-methyl-, 1,1'-anhydride
    • isopentanoic anhydride
    • Butanoic acid, 3-methyl-, anhydride
    • L6G86855EH
    • isovaleric acid anhydride
    • 3-Methylbutyric anhydride
    • EINECS 215-994-3
    • MFCD00015051
    • ISOVALERYL ANHYDRIDE
    • AI3-52401
    • DTXSID70870878
    • Isovalericanhydride
    • Isovaleriansaureanhydrid
    • iso-Pentanoic anhydride
    • SCHEMBL248143
    • UNII-L6G86855EH
    • DTXCID40818560
    • BAA46839
    • AKOS025294529
    • Isovaleric anhydride, >=95.0% (GC)
    • BS-21425
    • Butanoic acid,3-methyl-,1,1'-anhydride
    • SY050151
    • CS-0086016
    • I0199
    • NS00044210
    • D74606
    • InChI=1/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H
    • 215-994-3

  • Applications

    Isovaleric anhydride (CAS 1468-39-9) is mainly used as an acylating reagent in organic synthesis to introduce the isovaleryl group into esters, amides, and related derivatives. In fragrance and cosmetics, it serves as an odor-active intermediate and a building block for isovaleryl esters used in perfumery and personal-care formulations, and it may be evaluated for flavor-related esters in some contexts. In industrial manufacturing, it functions as a precursor for the synthesis of isovaleryl derivatives and other specialty esters intended for coatings, polymers, and related chemical sectors. The material is handled as a reactive reagent under appropriate process controls and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 539.13
    methanol 534.16
    isopropanol 537.37
    water 6.06
    ethyl acetate 479.81
    n-propanol 440.53
    acetone 864.14
    n-butanol 400.33
    acetonitrile 360.2
    DMF 1323.04
    toluene 210.12
    isobutanol 346.76
    1,4-dioxane 857.32
    methyl acetate 492.69
    THF 2210.21
    2-butanone 521.3
    n-pentanol 239.82
    sec-butanol 424.56
    n-hexane 88.06
    ethylene glycol 159.52
    NMP 2340.09
    cyclohexane 178.44
    DMSO 934.56
    n-butyl acetate 447.16
    n-octanol 237.99
    chloroform 1901.28
    n-propyl acetate 282.03
    acetic acid 1667.19
    dichloromethane 1320.87
    cyclohexanone 1275.13
    propylene glycol 360.16
    isopropyl acetate 320.26
    DMAc 1048.24
    2-ethoxyethanol 233.79
    isopentanol 308.54
    n-heptane 60.86
    ethyl formate 407.89
    1,2-dichloroethane 745.0
    n-hexanol 409.26
    2-methoxyethanol 615.94
    isobutyl acetate 198.41
    tetrachloromethane 203.64
    n-pentyl acetate 284.18
    transcutol 789.53
    n-heptanol 182.54
    ethylbenzene 154.66
    MIBK 287.34
    2-propoxyethanol 570.36
    tert-butanol 645.71
    MTBE 302.59
    2-butoxyethanol 286.57
    propionic acid 782.56
    o-xylene 170.38
    formic acid 398.33
    diethyl ether 239.1
    m-xylene 183.3
    p-xylene 225.39
    chlorobenzene 527.02
    dimethyl carbonate 260.31
    n-octane 28.96
    formamide 371.6
    cyclopentanone 1794.0
    2-pentanone 448.69
    anisole 285.47
    cyclopentyl methyl ether 731.39
    gamma-butyrolactone 2186.63
    1-methoxy-2-propanol 579.11
    pyridine 780.09
    3-pentanone 333.04
    furfural 1372.24
    n-dodecane 27.43
    diethylene glycol 396.14
    diisopropyl ether 105.36
    tert-amyl alcohol 481.29
    acetylacetone 689.28
    n-hexadecane 31.09
    acetophenone 361.55
    methyl propionate 454.95
    isopentyl acetate 406.39
    trichloroethylene 1810.32
    n-nonanol 210.85
    cyclohexanol 643.93
    benzyl alcohol 284.31
    2-ethylhexanol 247.52
    isooctanol 145.6
    dipropyl ether 216.02
    1,2-dichlorobenzene 514.46
    ethyl lactate 246.51
    propylene carbonate 1348.73
    n-methylformamide 561.98
    2-pentanol 296.94
    n-pentane 67.79
    1-propoxy-2-propanol 483.14
    1-methoxy-2-propyl acetate 472.84
    2-(2-methoxypropoxy) propanol 389.06
    mesitylene 129.93
    ε-caprolactone 1110.2
    p-cymene 130.6
    epichlorohydrin 1374.08
    1,1,1-trichloroethane 849.01
    2-aminoethanol 322.24
    morpholine-4-carbaldehyde 1202.54
    sulfolane 2475.48
    2,2,4-trimethylpentane 43.84
    2-methyltetrahydrofuran 1132.2
    n-hexyl acetate 500.0
    isooctane 32.66
    2-(2-butoxyethoxy)ethanol 466.09
    sec-butyl acetate 200.9
    tert-butyl acetate 394.55
    decalin 79.12
    glycerin 425.29
    diglyme 586.22
    acrylic acid 751.34
    isopropyl myristate 200.76
    n-butyric acid 966.23
    acetyl acetate 462.47
    di(2-ethylhexyl) phthalate 245.07
    ethyl propionate 292.32
    nitromethane 1347.66
    1,2-diethoxyethane 243.07
    benzonitrile 416.95
    trioctyl phosphate 183.07
    1-bromopropane 396.4
    gamma-valerolactone 1719.12
    n-decanol 162.62
    triethyl phosphate 187.33
    4-methyl-2-pentanol 177.84
    propionitrile 319.41
    vinylene carbonate 1003.51
    1,1,2-trichlorotrifluoroethane 1121.36
    DMS 419.34
    cumene 117.06
    2-octanol 161.25
    2-hexanone 281.64
    octyl acetate 281.26
    limonene 218.98
    1,2-dimethoxyethane 456.25
    ethyl orthosilicate 167.86
    tributyl phosphate 230.98
    diacetone alcohol 546.69
    N,N-dimethylaniline 237.91
    acrylonitrile 417.18
    aniline 370.69
    1,3-propanediol 426.75
    bromobenzene 500.43
    dibromomethane 913.74
    1,1,2,2-tetrachloroethane 1627.05
    2-methyl-cyclohexyl acetate 354.2
    tetrabutyl urea 305.87
    diisobutyl methanol 162.29
    2-phenylethanol 360.51
    styrene 179.81
    dioctyl adipate 328.19
    dimethyl sulfate 498.91
    ethyl butyrate 298.01
    methyl lactate 385.27
    butyl lactate 321.05
    diethyl carbonate 242.04
    propanediol butyl ether 422.27
    triethyl orthoformate 233.75
    p-tert-butyltoluene 135.87
    methyl 4-tert-butylbenzoate 416.85
    morpholine 999.66
    tert-butylamine 400.0
    n-dodecanol 129.07
    dimethoxymethane 531.45
    ethylene carbonate 805.36
    cyrene 507.23
    2-ethoxyethyl acetate 306.36
    2-ethylhexyl acetate 312.95
    1,2,4-trichlorobenzene 676.73
    4-methylpyridine 711.39
    dibutyl ether 215.3
    2,6-dimethyl-4-heptanol 162.29
    DEF 529.91
    dimethyl isosorbide 802.47
    tetrachloroethylene 877.79
    eugenol 378.69
    triacetin 443.75
    span 80 515.21
    1,4-butanediol 160.5
    1,1-dichloroethane 802.78
    2-methyl-1-pentanol 207.61
    methyl formate 514.59
    2-methyl-1-butanol 288.63
    n-decane 42.29
    butyronitrile 345.43
    3,7-dimethyl-1-octanol 230.7
    1-chlorooctane 171.02
    1-chlorotetradecane 76.66
    n-nonane 42.66
    undecane 33.21
    tert-butylcyclohexane 69.69
    cyclooctane 51.82
    cyclopentanol 930.09
    tetrahydropyran 849.42
    tert-amyl methyl ether 246.11
    2,5,8-trioxanonane 504.94
    1-hexene 189.0
    2-isopropoxyethanol 184.36
    2,2,2-trifluoroethanol 530.51
    methyl butyrate 409.46

    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