Isobutyric anhydride

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  • Identifiers

    CAS number
    97-72-3

    Molecular formula
    C8H14O3

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

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fruity 94.51%
    Tropical 50.21%
    Apple 48.81%
    Sweet 43.09%
    Pineapple 43.03%
    Ethereal 40.15%
    Winey 37.57%
    Cheesy 37.03%
    Green 36.75%
    Buttery 36.23%

    Scent© AI

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.86 (neutral)

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -53.5 °C

    Boiling point

    • 181.5 °C @ 734 MM HG

    Flash point est.
    65.21 ˚C

    Flash point expt.

    • 139 °F (NFPA, 2010)
    • 59.4 °C
    • 139 °F

    Solubility expt.

    • SOL IN ALL PROP IN ETHER

  • Synonyms

    • Isobutyric anhydride
    • 97-72-3
    • Isobutyric acid anhydride
    • 2-METHYLPROPANOIC ANHYDRIDE
    • Propanoic acid, 2-methyl-, anhydride
    • 2-methylpropanoyl 2-methylpropanoate
    • Isobutyryl anhydride
    • 2-Methylpropionic anhydride
    • isobutanoic anhydride
    • 2-Methylpropanoic acid anhydride
    • N85A80FJDT
    • DTXSID7026609
    • CHEBI:84261
    • HSDB 5309
    • Propanoic acid, 2-methyl-, 1,1'-anhydride
    • EINECS 202-603-6
    • UN2530
    • AI3-28521
    • DTXCID406609
    • EC 202-603-6
    • ISOBUTYRIC ACID ANHYDRIDE [HSDB]
    • Isobutyricanhydride
    • 2-thiophenecarboxaldehyde, 5-[[5-[(5-methoxy-2-thienyl)ethynyl]-2-thienyl]ethynyl]-
    • MFCD00008913
    • UNII-N85A80FJDT
    • 2-thiophenecarboxaldehyde, 5-((5-((5-methoxy-2-thienyl)ethynyl)-2-thienyl)ethynyl)-
    • Isobutryic anhydride
    • Isobutyrate anhydride
    • iso-Butyric anhydride
    • 2Methylpropanoic anhydride
    • (iso-C3H7CO)2O
    • Isobutyric anhydride, 97%
    • SCHEMBL16250
    • Isobutyric anhydride, distilled
    • CHEMBL1871691
    • Propanoic acid, 2methyl, anhydride
    • Tox21_201002
    • STL185650
    • AKOS009029112
    • FI34778
    • UN 2530
    • CAS-97-72-3
    • NCGC00164355-01
    • NCGC00164355-02
    • NCGC00258555-01
    • BS-22314
    • DB-254959
    • I0111
    • NS00008587
    • EN300-19271
    • Isobutyric anhydride, purum, >=98.0% (GC)
    • P20008
    • Isobutyric anhydride [UN2530] [Flammable liquid]
    • Q26840869
    • F0001-2307
    • 202-603-6

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 355.62
    methanol 308.47
    isopropanol 439.88
    water 2.38
    ethyl acetate 341.93
    n-propanol 370.23
    acetone 556.41
    n-butanol 393.7
    acetonitrile 402.26
    DMF 861.17
    toluene 420.69
    isobutanol 343.09
    1,4-dioxane 638.65
    methyl acetate 448.32
    THF 807.98
    2-butanone 586.37
    n-pentanol 349.14
    sec-butanol 515.25
    n-hexane 141.31
    ethylene glycol 67.37
    NMP 919.67
    cyclohexane 188.41
    DMSO 428.07
    n-butyl acetate 441.02
    n-octanol 333.37
    chloroform 1501.98
    n-propyl acetate 322.01
    acetic acid 324.05
    dichloromethane 1072.61
    cyclohexanone 811.11
    propylene glycol 132.14
    isopropyl acetate 244.3
    DMAc 942.38
    2-ethoxyethanol 318.13
    isopentanol 350.56
    n-heptane 93.32
    ethyl formate 376.22
    1,2-dichloroethane 607.69
    n-hexanol 370.85
    2-methoxyethanol 417.85
    isobutyl acetate 217.01
    tetrachloromethane 260.55
    n-pentyl acetate 333.39
    transcutol 404.6
    n-heptanol 265.31
    ethylbenzene 359.14
    MIBK 257.16
    2-propoxyethanol 383.5
    tert-butanol 505.4
    MTBE 493.5
    2-butoxyethanol 323.3
    propionic acid 300.42
    o-xylene 364.97
    formic acid 110.51
    diethyl ether 326.65
    m-xylene 281.94
    p-xylene 525.05
    chlorobenzene 491.86
    dimethyl carbonate 147.79
    n-octane 69.28
    formamide 168.27
    cyclopentanone 847.45
    2-pentanone 403.42
    anisole 439.92
    cyclopentyl methyl ether 391.87
    gamma-butyrolactone 818.57
    1-methoxy-2-propanol 359.31
    pyridine 800.61
    3-pentanone 351.52
    furfural 840.76
    n-dodecane 62.6
    diethylene glycol 211.15
    diisopropyl ether 140.86
    tert-amyl alcohol 541.51
    acetylacetone 393.68
    n-hexadecane 68.65
    acetophenone 482.2
    methyl propionate 322.0
    isopentyl acetate 409.96
    trichloroethylene 1199.07
    n-nonanol 279.72
    cyclohexanol 461.57
    benzyl alcohol 377.47
    2-ethylhexanol 290.5
    isooctanol 208.58
    dipropyl ether 237.44
    1,2-dichlorobenzene 477.96
    ethyl lactate 166.22
    propylene carbonate 583.73
    n-methylformamide 375.13
    2-pentanol 319.45
    n-pentane 109.05
    1-propoxy-2-propanol 308.77
    1-methoxy-2-propyl acetate 273.61
    2-(2-methoxypropoxy) propanol 263.59
    mesitylene 196.82
    ε-caprolactone 672.93
    p-cymene 229.0
    epichlorohydrin 824.48
    1,1,1-trichloroethane 767.89
    2-aminoethanol 149.66
    morpholine-4-carbaldehyde 701.12
    sulfolane 786.48
    2,2,4-trimethylpentane 88.2
    2-methyltetrahydrofuran 749.63
    n-hexyl acetate 470.47
    isooctane 53.74
    2-(2-butoxyethoxy)ethanol 310.95
    sec-butyl acetate 240.43
    tert-butyl acetate 271.72
    decalin 123.98
    glycerin 134.67
    diglyme 523.24
    acrylic acid 269.1
    isopropyl myristate 186.26
    n-butyric acid 400.7
    acetyl acetate 221.42
    di(2-ethylhexyl) phthalate 188.26
    ethyl propionate 278.67
    nitromethane 513.34
    1,2-diethoxyethane 285.13
    benzonitrile 543.09
    trioctyl phosphate 158.5
    1-bromopropane 510.37
    gamma-valerolactone 895.51
    n-decanol 204.28
    triethyl phosphate 160.71
    4-methyl-2-pentanol 190.11
    propionitrile 387.63
    vinylene carbonate 559.66
    1,1,2-trichlorotrifluoroethane 524.9
    DMS 267.45
    cumene 256.52
    2-octanol 258.59
    2-hexanone 409.59
    octyl acetate 260.5
    limonene 283.92
    1,2-dimethoxyethane 617.04
    ethyl orthosilicate 153.46
    tributyl phosphate 163.55
    diacetone alcohol 314.25
    N,N-dimethylaniline 397.12
    acrylonitrile 451.74
    aniline 353.52
    1,3-propanediol 252.91
    bromobenzene 541.15
    dibromomethane 818.62
    1,1,2,2-tetrachloroethane 1152.43
    2-methyl-cyclohexyl acetate 286.77
    tetrabutyl urea 242.53
    diisobutyl methanol 169.32
    2-phenylethanol 356.34
    styrene 373.73
    dioctyl adipate 245.78
    dimethyl sulfate 238.65
    ethyl butyrate 304.04
    methyl lactate 171.18
    butyl lactate 256.93
    diethyl carbonate 220.94
    propanediol butyl ether 295.1
    triethyl orthoformate 203.89
    p-tert-butyltoluene 222.54
    methyl 4-tert-butylbenzoate 366.23
    morpholine 680.05
    tert-butylamine 375.28
    n-dodecanol 161.13
    dimethoxymethane 376.24
    ethylene carbonate 425.32
    cyrene 304.64
    2-ethoxyethyl acetate 297.19
    2-ethylhexyl acetate 352.99
    1,2,4-trichlorobenzene 557.07
    4-methylpyridine 869.41
    dibutyl ether 287.53
    2,6-dimethyl-4-heptanol 169.32
    DEF 509.46
    dimethyl isosorbide 418.66
    tetrachloroethylene 667.69
    eugenol 333.53
    triacetin 292.28
    span 80 297.67
    1,4-butanediol 148.37
    1,1-dichloroethane 764.53
    2-methyl-1-pentanol 358.73
    methyl formate 311.44
    2-methyl-1-butanol 378.71
    n-decane 93.63
    butyronitrile 460.14
    3,7-dimethyl-1-octanol 280.31
    1-chlorooctane 259.08
    1-chlorotetradecane 119.03
    n-nonane 96.14
    undecane 73.47
    tert-butylcyclohexane 116.92
    cyclooctane 75.2
    cyclopentanol 484.86
    tetrahydropyran 672.1
    tert-amyl methyl ether 436.47
    2,5,8-trioxanonane 369.9
    1-hexene 326.84
    2-isopropoxyethanol 251.13
    2,2,2-trifluoroethanol 145.72
    methyl butyrate 443.63

    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