Butanoic acid, 1,1'-(1-methyl-2-oxopropylidene) ester

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  • Identifiers

    CAS number
    71808-61-2

    Molecular formula
    C12H20O5

    SMILES
    CCCC(=O)OC(C)(C(=O)C)OC(=O)CCC

  • Odor profile

    Fragrance
    Fruity 64.0%
    Buttery 38.46%
    Winey 38.42%
    Apple 32.1%
    Caramellic 31.76%
    Creamy 31.44%
    Sweet 27.38%
    Sour 26.75%
    Fatty 26.39%
    Herbal 25.82%

     

    Flavor
    Fruity 88.06%
    Apple 40.62%
    Sweet 40.18%
    Green 38.14%
    Fruit 35.86%
    Bitter 35.68%
    Berry 35.62%
    Creamy 34.75%
    Grape 34.55%
    Tropical 34.19%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.1 (neutral)

    Molecular weight
    244.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    264°C

    Flash point

    • 115.28 ˚C est.

  • Synonyms

    • 1-Methyl-2-oxopropylidene butyrate
    • 3,3-Dihydroxy-2-butanone, dibutyrate
    • 71808-61-2
    • Butanoic acid, 1-methyl-2-oxopropylidene ester
    • Butanoic acid, 1,1'-(1-methyl-2-oxopropylidene) ester
    • Bis(butanoic acid)1-methyl-2-oxopropylidene ester
    • DTXSID1072426
    • SCHEMBL10942527
    • INWHCCKQYAWMAO-UHFFFAOYSA-N

  • Applications

    Butanoic acid, 1,1'-(1-methyl-2-oxopropylidene) ester (CAS 71808-61-2) has real-world applications as an intermediate and solvent in several industries; in perfumery and cosmetics, it may be used as an aroma intermediate or fixative, and as a light solvent in personal care formulations; in industrial manufacturing, it can serve as a solvent or synthesis intermediate for complex organic compounds; in the polymer and plastics sector, as well as in coatings and inks, it can act as a plasticizer or processing aid; and in cleaning formulations, it may function as a solvent or formulation additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1348.86
    methanol 1769.07
    isopropanol 1316.79
    water 2.12
    ethyl acetate 1969.69
    n-propanol 1155.92
    acetone 3143.48
    n-butanol 1064.7
    acetonitrile 1803.03
    DMF 5156.46
    toluene 1680.6
    isobutanol 992.02
    1,4-dioxane 2804.3
    methyl acetate 1977.28
    THF 4103.31
    2-butanone 2234.53
    n-pentanol 812.3
    sec-butanol 1442.72
    n-hexane 169.99
    ethylene glycol 198.14
    NMP 6178.26
    cyclohexane 382.29
    DMSO 3697.56
    n-butyl acetate 1052.71
    n-octanol 296.53
    chloroform 5100.9
    n-propyl acetate 1036.57
    acetic acid 3125.26
    dichloromethane 4535.23
    cyclohexanone 4286.3
    propylene glycol 363.27
    isopropyl acetate 1251.96
    DMAc 4815.91
    2-ethoxyethanol 1087.82
    isopentanol 934.91
    n-heptane 37.58
    ethyl formate 1430.47
    1,2-dichloroethane 3063.34
    n-hexanol 620.64
    2-methoxyethanol 1748.94
    isobutyl acetate 621.03
    tetrachloromethane 515.55
    n-pentyl acetate 730.81
    transcutol 1606.01
    n-heptanol 253.03
    ethylbenzene 758.34
    MIBK 885.4
    2-propoxyethanol 1055.74
    tert-butanol 1425.71
    MTBE 1438.98
    2-butoxyethanol 544.58
    propionic acid 1641.57
    o-xylene 901.94
    formic acid 924.33
    diethyl ether 1266.01
    m-xylene 801.67
    p-xylene 1036.7
    chlorobenzene 2158.91
    dimethyl carbonate 864.14
    n-octane 26.52
    formamide 1348.65
    cyclopentanone 4238.41
    2-pentanone 1740.3
    anisole 1127.6
    cyclopentyl methyl ether 1874.8
    gamma-butyrolactone 5294.49
    1-methoxy-2-propanol 1261.21
    pyridine 3397.83
    3-pentanone 1452.94
    furfural 3678.63
    n-dodecane 25.46
    diethylene glycol 592.54
    diisopropyl ether 361.88
    tert-amyl alcohol 1532.34
    acetylacetone 2236.57
    n-hexadecane 30.68
    acetophenone 1417.47
    methyl propionate 1636.17
    isopentyl acetate 867.44
    trichloroethylene 6241.26
    n-nonanol 261.85
    cyclohexanol 1929.75
    benzyl alcohol 1121.25
    2-ethylhexanol 365.38
    isooctanol 201.28
    dipropyl ether 354.88
    1,2-dichlorobenzene 1674.39
    ethyl lactate 456.24
    propylene carbonate 2797.0
    n-methylformamide 2020.03
    2-pentanol 790.73
    n-pentane 133.31
    1-propoxy-2-propanol 635.86
    1-methoxy-2-propyl acetate 908.99
    2-(2-methoxypropoxy) propanol 545.12
    mesitylene 411.86
    ε-caprolactone 3539.68
    p-cymene 245.82
    epichlorohydrin 4210.77
    1,1,1-trichloroethane 2729.87
    2-aminoethanol 518.66
    morpholine-4-carbaldehyde 3569.8
    sulfolane 5503.87
    2,2,4-trimethylpentane 82.7
    2-methyltetrahydrofuran 3333.05
    n-hexyl acetate 1001.71
    isooctane 40.11
    2-(2-butoxyethoxy)ethanol 661.24
    sec-butyl acetate 761.33
    tert-butyl acetate 1089.01
    decalin 175.12
    glycerin 483.43
    diglyme 1376.19
    acrylic acid 1462.37
    isopropyl myristate 291.31
    n-butyric acid 2136.78
    acetyl acetate 1445.51
    di(2-ethylhexyl) phthalate 348.67
    ethyl propionate 1025.48
    nitromethane 4439.31
    1,2-diethoxyethane 750.38
    benzonitrile 1567.52
    trioctyl phosphate 231.87
    1-bromopropane 1621.07
    gamma-valerolactone 4924.76
    n-decanol 177.24
    triethyl phosphate 343.83
    4-methyl-2-pentanol 368.05
    propionitrile 1320.27
    vinylene carbonate 2357.73
    1,1,2-trichlorotrifluoroethane 2391.64
    DMS 968.22
    cumene 404.42
    2-octanol 221.15
    2-hexanone 1059.45
    octyl acetate 407.42
    limonene 392.95
    1,2-dimethoxyethane 2068.84
    ethyl orthosilicate 298.97
    tributyl phosphate 324.65
    diacetone alcohol 1054.35
    N,N-dimethylaniline 865.56
    acrylonitrile 1668.45
    aniline 1603.18
    1,3-propanediol 856.18
    bromobenzene 2303.59
    dibromomethane 3057.04
    1,1,2,2-tetrachloroethane 5110.12
    2-methyl-cyclohexyl acetate 606.87
    tetrabutyl urea 430.93
    diisobutyl methanol 172.9
    2-phenylethanol 761.3
    styrene 949.75
    dioctyl adipate 477.26
    dimethyl sulfate 1568.12
    ethyl butyrate 661.33
    methyl lactate 721.39
    butyl lactate 529.96
    diethyl carbonate 498.87
    propanediol butyl ether 526.39
    triethyl orthoformate 412.91
    p-tert-butyltoluene 230.79
    methyl 4-tert-butylbenzoate 755.31
    morpholine 3418.59
    tert-butylamine 839.28
    n-dodecanol 130.63
    dimethoxymethane 1845.4
    ethylene carbonate 1997.5
    cyrene 906.73
    2-ethoxyethyl acetate 884.33
    2-ethylhexyl acetate 733.77
    1,2,4-trichlorobenzene 2054.41
    4-methylpyridine 4344.71
    dibutyl ether 407.52
    2,6-dimethyl-4-heptanol 172.9
    DEF 2438.42
    dimethyl isosorbide 1104.19
    tetrachloroethylene 2864.14
    eugenol 648.16
    triacetin 833.49
    span 80 528.23
    1,4-butanediol 390.29
    1,1-dichloroethane 2997.66
    2-methyl-1-pentanol 831.82
    methyl formate 1666.9
    2-methyl-1-butanol 1095.48
    n-decane 43.88
    butyronitrile 1417.72
    3,7-dimethyl-1-octanol 309.28
    1-chlorooctane 242.09
    1-chlorotetradecane 94.27
    n-nonane 41.46
    undecane 31.91
    tert-butylcyclohexane 121.32
    cyclooctane 80.68
    cyclopentanol 1867.92
    tetrahydropyran 3124.05
    tert-amyl methyl ether 1203.26
    2,5,8-trioxanonane 828.02
    1-hexene 639.42
    2-isopropoxyethanol 728.6
    2,2,2-trifluoroethanol 934.85
    methyl butyrate 1510.31

    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